# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sg20295_0m
_database_code_depnum_ccdc_archive 'CCDC 2057315'
loop_
_audit_author_name
_audit_author_address
'Simon Greiner'
;Ulm University
Germany
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_sg20295_0m          
;
PROBLEM: Atom K9              has ADP max/min Ratio .....        4.2 prolat
RESPONSE: Disordered potassium ion
;
_vrf_PLAT213_sg20295_0m_2        
;
PROBLEM: Atom C14             has ADP max/min Ratio .....        4.3 prolat
RESPONSE: Disordered terminal CH3 group of the acetonitrile ligand
;
_vrf_PLAT220_sg20295_0m          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.9 Ratio
RESPONSE: Disorder of acetonitrile ligands
;
_vrf_PLAT341_sg20295_0m          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01685 Ang.
RESPONSE: Disorder of acetonitrile ligands
;
# Added during the CSD deposition process: Monday 24 May 2021 02:35 PM
# end Validation Reply Form

_audit_creation_date             2021-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H39 K10 N13.5 O64 V24, 2(Cl)'
_chemical_formula_sum            'C27 H39 Cl2 K10 N13.50 O64 V24'
_chemical_formula_weight         3261.17
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0012(7)
_cell_length_b                   20.1680(8)
_cell_length_c                   38.2835(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.6201(18)
_cell_angle_gamma                90
_cell_volume                     10018.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1471 before and 0.0817 after correction. The Ratio of minimum to maximum transmission is 0.8575. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6334
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            133193
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         1.866
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16530
_reflns_number_total             20491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         20491
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.151
_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)+(0.0108P)²+115.2684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1469
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C28
 1.45 with sigma of 0.02
 C27-N14
 1.14 with sigma of 0.02
3. Rigid bond restraints
 N5, C15, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4, C17, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N11, C23, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N9, C21, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N13, C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N7, C24, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C18, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N12, C13, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N10, C10, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C1, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N14, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N14, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C9, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N5 \\sim C15 \\sim C12: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N4 \\sim C17 \\sim C20: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N11 \\sim C23 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N9 \\sim C21 \\sim C14: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N13 \\sim C25 \\sim C26: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N7 \\sim C24 \\sim C19: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N8 \\sim C18 \\sim C11: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N1 \\sim C2 \\sim C3: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
N12 \\sim C13 \\sim C8: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N3 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
N10 \\sim C10 \\sim C16: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N2 \\sim C1 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
N14 \\sim C27: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
N14 \\sim C27 \\sim C28: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N6 \\sim C9 \\sim C7: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
5. Others
 Fixed Sof: N14(0.5) C27(0.5) C28(0.5)
6.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 1.00185(10) 0.42194(6) 0.25852(3) 0.0107(3) Uani 1 1 d . . . . .
V2 V 0.97619(10) 0.33942(6) 0.38651(3) 0.0114(3) Uani 1 1 d . . . . .
V3 V 1.05528(10) 0.23803(6) 0.54641(3) 0.0124(3) Uani 1 1 d . . . . .
V4 V 1.19620(10) 0.29993(6) 0.50202(3) 0.0125(3) Uani 1 1 d . . . . .
V5 V 1.10507(10) 0.50488(6) 0.18356(3) 0.0096(3) Uani 1 1 d . . . . .
V6 V 1.15444(10) 0.16399(6) 0.46899(3) 0.0102(3) Uani 1 1 d . . . . .
V7 V 0.92180(10) 0.11537(6) 0.49124(3) 0.0116(3) Uani 1 1 d . . . . .
V8 V 1.14417(10) 0.25474(6) 0.41101(3) 0.0097(3) Uani 1 1 d . . . . .
V9 V 0.86826(10) 0.44199(6) 0.17248(3) 0.0112(3) Uani 1 1 d . . . . .
V10 V 0.83541(11) 0.22328(6) 0.53759(3) 0.0128(3) Uani 1 1 d . . . . .
V11 V 0.72263(10) 0.33759(6) 0.48448(3) 0.0136(3) Uani 1 1 d . . . . .
V12 V 1.15193(10) 0.52577(6) 0.26140(3) 0.0100(3) Uani 1 1 d . . . . .
V13 V 1.10692(10) 0.64649(6) 0.19191(3) 0.0103(3) Uani 1 1 d . . . . .
V14 V 1.05394(10) 0.67301(6) 0.28196(3) 0.0125(3) Uani 1 1 d . . . . .
V15 V 0.71051(10) 0.54015(6) 0.17353(3) 0.0124(3) Uani 1 1 d . . . . .
V16 V 0.78411(10) 0.42889(6) 0.24437(3) 0.0125(3) Uani 1 1 d . . . . .
V17 V 0.68535(11) 0.57502(7) 0.26624(3) 0.0160(3) Uani 1 1 d . . . . .
V18 V 0.74169(10) 0.28968(6) 0.40980(3) 0.0117(3) Uani 1 1 d . . . . .
V19 V 1.08301(11) 0.41233(6) 0.44816(3) 0.0138(3) Uani 1 1 d . . . . .
V20 V 0.71149(10) 0.66903(7) 0.20530(4) 0.0148(3) Uani 1 1 d . . . . .
V21 V 0.83765(11) 0.66767(7) 0.29277(4) 0.0165(3) Uani 1 1 d . . . . .
V22 V 0.95005(10) 0.73221(6) 0.21562(4) 0.0136(3) Uani 1 1 d . . . . .
V23 V 0.86588(11) 0.42825(6) 0.45715(4) 0.0169(3) Uani 1 1 d . . . . .
V24 V 0.75256(10) 0.16990(6) 0.45054(3) 0.0119(3) Uani 1 1 d . . . . .
K1 K 1.27704(14) 0.10388(9) 0.38872(5) 0.0191(4) Uani 1 1 d . . . . .
K2 K 0.42394(14) 0.30296(9) 0.36339(5) 0.0212(4) Uani 1 1 d . . . . .
K3 K 0.90465(14) 0.62063(10) 0.12330(5) 0.0225(4) Uani 1 1 d . . . . .
K4 K 1.10476(14) 0.25057(9) 0.31394(4) 0.0166(4) Uani 1 1 d . . . . .
K5 K 1.02187(16) 0.58515(9) 0.45315(5) 0.0238(4) Uani 1 1 d . . . . .
K6 K 0.93297(16) 0.51418(9) 0.33667(5) 0.0238(4) Uani 1 1 d . . . . .
K7 K 0.67897(17) 0.12270(12) 0.61927(6) 0.0365(5) Uani 1 1 d . . . . .
Cl1 Cl 0.91394(15) 0.57090(10) 0.22734(5) 0.0195(4) Uani 1 1 d . . . . .
Cl2 Cl 0.95439(16) 0.27050(10) 0.46385(5) 0.0192(4) Uani 1 1 d . . . . .
K8 K 0.9380(3) 0.29086(12) 0.62748(6) 0.0489(7) Uani 1 1 d . . . . .
K9 K 0.7435(3) 0.35046(13) 0.32049(6) 0.0660(11) Uani 1 1 d . . . . .
O1 O 1.0967(4) 0.4607(2) 0.22746(13) 0.0117(11) Uani 1 1 d . . . . .
O2 O 1.0770(4) 0.5815(3) 0.15932(12) 0.0111(11) Uani 1 1 d . . . . .
O3 O 0.7039(4) 0.2597(2) 0.45550(13) 0.0126(11) Uani 1 1 d . . . . .
O4 O 1.2013(4) 0.2549(2) 0.45808(12) 0.0106(11) Uani 1 1 d . . . . .
O5 O 1.1592(4) 0.5715(2) 0.21770(12) 0.0106(11) Uani 1 1 d . . . . .
O6 O 1.0292(4) 0.2578(2) 0.37992(13) 0.0128(11) Uani 1 1 d . . . . .
O7 O 0.6983(5) 0.4862(3) 0.26370(14) 0.0202(13) Uani 1 1 d . . . . .
O8 O 0.7460(4) 0.4618(3) 0.19893(13) 0.0131(11) Uani 1 1 d . . . . .
O9 O 0.8973(5) 0.0454(3) 0.50698(15) 0.0211(13) Uani 1 1 d . . . . .
O10 O 0.6384(4) 0.3042(3) 0.38617(15) 0.0209(13) Uani 1 1 d . . . . .
O11 O 0.7621(4) 0.2011(3) 0.40577(13) 0.0142(11) Uani 1 1 d . . . . .
O12 O 1.2056(4) 0.4760(3) 0.16735(14) 0.0194(12) Uani 1 1 d . . . . .
O13 O 0.7963(4) 0.1685(3) 0.49832(13) 0.0113(11) Uani 1 1 d . . . . .
O14 O 0.8424(4) 0.3161(2) 0.38249(13) 0.0128(11) Uani 1 1 d . . . . .
O15 O 1.2038(4) 0.6830(3) 0.17717(13) 0.0147(11) Uani 1 1 d . . . . .
O16 O 0.6537(4) 0.1232(3) 0.44757(14) 0.0180(12) Uani 1 1 d . . . . .
O17 O 0.9343(4) 0.2791(3) 0.55647(13) 0.0159(12) Uani 1 1 d . . . . .
O18 O 1.2574(4) 0.1214(3) 0.47233(14) 0.0177(12) Uani 1 1 d . . . . .
O19 O 1.0706(4) 0.4783(3) 0.28909(13) 0.0164(12) Uani 1 1 d . . . . .
O20 O 0.6063(4) 0.5223(3) 0.15158(14) 0.0189(12) Uani 1 1 d . . . . .
O21 O 0.8142(4) 0.5116(3) 0.14710(13) 0.0171(12) Uani 1 1 d . . . . .
O22 O 1.0539(4) 0.1097(3) 0.48040(14) 0.0149(11) Uani 1 1 d . . . . .
O23 O 0.8363(5) 0.3778(3) 0.15075(14) 0.0198(13) Uani 1 1 d . . . . .
O24 O 1.1396(4) 0.6034(2) 0.28296(12) 0.0119(11) Uani 1 1 d . . . . .
O25 O 1.1041(5) 0.2136(3) 0.58361(14) 0.0205(13) Uani 1 1 d . . . . .
O26 O 0.8812(4) 0.4284(3) 0.28037(13) 0.0157(12) Uani 1 1 d . . . . .
O27 O 0.7451(4) 0.2846(3) 0.52199(14) 0.0164(12) Uani 1 1 d . . . . .
O28 O 1.1213(4) 0.1679(2) 0.42188(13) 0.0103(10) Uani 1 1 d . . . . .
O29 O 1.1167(4) 0.3171(3) 0.53778(14) 0.0155(12) Uani 1 1 d . . . . .
O30 O 0.7282(5) 0.3590(3) 0.24705(14) 0.0195(13) Uani 1 1 d . . . . .
O31 O 1.2667(4) 0.5025(3) 0.27162(14) 0.0166(12) Uani 1 1 d . . . . .
O32 O 1.2377(4) 0.2526(3) 0.38603(14) 0.0160(12) Uani 1 1 d . . . . .
O33 O 1.1493(4) 0.2096(2) 0.51274(13) 0.0122(11) Uani 1 1 d . . . . .
O34 O 0.9935(4) 0.3775(3) 0.35081(14) 0.0177(12) Uani 1 1 d . . . . .
O35 O 0.5740(5) 0.5857(3) 0.28025(16) 0.0278(15) Uani 1 1 d . . . . .
O36 O 0.9068(4) 0.4114(2) 0.21886(13) 0.0119(11) Uani 1 1 d . . . . .
O37 O 0.6097(5) 0.3667(3) 0.48764(15) 0.0206(13) Uani 1 1 d . . . . .
O38 O 1.0022(4) 0.4561(2) 0.16453(13) 0.0134(11) Uani 1 1 d . . . . .
O39 O 0.7851(5) 0.1897(3) 0.56998(15) 0.0255(14) Uani 1 1 d . . . . .
O40 O 0.8623(4) 0.1150(3) 0.44709(13) 0.0173(12) Uani 1 1 d . . . . .
O41 O 1.1147(5) 0.7287(3) 0.30409(14) 0.0197(13) Uani 1 1 d . . . . .
O42 O 0.9615(4) 0.1708(3) 0.53083(12) 0.0130(11) Uani 1 1 d . . . . .
O43 O 1.3128(4) 0.3041(3) 0.51826(14) 0.0194(12) Uani 1 1 d . . . . .
O44 O 1.0456(4) 0.3497(3) 0.26720(14) 0.0179(12) Uani 1 1 d . . . . .
N1 N 1.4450(6) 0.1954(4) 0.4133(2) 0.0253(16) Uani 1 1 d . U . . .
C1 C 1.2846(7) 0.3436(4) 0.2773(3) 0.026(2) Uani 1 1 d . U . . .
C2 C 1.4583(6) 0.2043(4) 0.4427(2) 0.0181(17) Uani 1 1 d . U . . .
C3 C 1.4730(8) 0.2145(6) 0.4804(2) 0.037(2) Uani 1 1 d . U . . .
H3A H 1.4491 0.2589 0.4863 0.055 Uiso 1 1 calc R U . . .
H3B H 1.5463 0.2101 0.4877 0.055 Uiso 1 1 calc R U . . .
H3C H 1.4334 0.1812 0.4925 0.055 Uiso 1 1 calc R U . . .
N2 N 1.2825(6) 0.3399(4) 0.3065(2) 0.0315(18) Uani 1 1 d . U . . .
C4 C 1.2882(9) 0.3479(5) 0.2391(3) 0.038(3) Uani 1 1 d . U . . .
H4A H 1.2526 0.3097 0.2282 0.057 Uiso 1 1 calc R U . . .
H4B H 1.3601 0.3482 0.2329 0.057 Uiso 1 1 calc R U . . .
H4C H 1.2542 0.3889 0.2308 0.057 Uiso 1 1 calc R U . . .
K10 K 0.93732(14) 0.14199(8) 0.38475(4) 0.0166(4) Uani 1 1 d . . . . .
N3 N 1.0948(6) 0.1129(4) 0.33779(19) 0.0232(16) Uani 1 1 d . U . . .
C5 C 1.0881(7) 0.0732(4) 0.3176(2) 0.0209(17) Uani 1 1 d . U . . .
C6 C 1.0774(7) 0.0210(5) 0.2909(2) 0.030(2) Uani 1 1 d . U . . .
H6A H 1.1312 0.0262 0.2743 0.044 Uiso 1 1 calc R U . . .
H6B H 1.0095 0.0244 0.2784 0.044 Uiso 1 1 calc R U . . .
H6C H 1.0843 -0.0225 0.3022 0.044 Uiso 1 1 calc R U . . .
O45 O 1.1750(4) 0.3757(2) 0.47913(13) 0.0151(12) Uani 1 1 d . . . . .
O46 O 0.6656(4) 0.5792(3) 0.21573(14) 0.0155(11) Uani 1 1 d . . . . .
O47 O 0.8114(5) 0.4025(3) 0.49795(15) 0.0214(13) Uani 1 1 d . . . . .
O48 O 0.9247(4) 0.7160(3) 0.26356(13) 0.0133(11) Uani 1 1 d . . . . .
O49 O 0.7636(4) 0.3673(3) 0.43829(14) 0.0149(11) Uani 1 1 d . . . . .
O50 O 0.9499(4) 0.4073(2) 0.41904(14) 0.0140(11) Uani 1 1 d . . . . .
O51 O 0.9932(5) 0.4419(3) 0.47853(15) 0.0238(14) Uani 1 1 d . . . . .
O52 O 0.9952(4) 0.6968(3) 0.17589(14) 0.0163(12) Uani 1 1 d . . . . .
O53 O 0.8142(4) 0.7281(3) 0.20331(14) 0.0163(12) Uani 1 1 d . . . . .
O54 O 0.7329(4) 0.6276(3) 0.16397(13) 0.0163(12) Uani 1 1 d . . . . .
O55 O 0.8004(5) 0.7198(3) 0.31998(16) 0.0280(14) Uani 1 1 d . . . . .
O56 O 0.6090(4) 0.7116(3) 0.19780(16) 0.0232(13) Uani 1 1 d . . . . .
O57 O 0.7336(4) 0.6652(3) 0.25517(14) 0.0172(12) Uani 1 1 d . . . . .
O58 O 1.0797(4) 0.6905(2) 0.23416(13) 0.0111(11) Uani 1 1 d . . . . .
O59 O 1.1377(5) 0.4780(3) 0.43430(15) 0.0213(13) Uani 1 1 d . . . . .
O60 O 1.1082(4) 0.3461(2) 0.41439(13) 0.0128(11) Uani 1 1 d . . . . .
O61 O 0.7755(5) 0.5893(3) 0.30313(15) 0.0217(13) Uani 1 1 d . . . . .
O62 O 0.9639(4) 0.6406(3) 0.31136(14) 0.0193(12) Uani 1 1 d . . . . .
O63 O 0.9746(5) 0.8093(3) 0.21337(18) 0.0283(15) Uani 1 1 d . . . . .
O64 O 0.8235(5) 0.5004(3) 0.44854(16) 0.0261(14) Uani 1 1 d . . . . .
N4 N 0.7448(8) 0.4673(5) 0.3600(3) 0.050(2) Uani 1 1 d . U . . .
C7 C 0.4312(8) 0.2423(5) 0.7033(3) 0.036(2) Uani 1 1 d . U . . .
H7A H 0.3660 0.2222 0.6946 0.055 Uiso 1 1 calc R U . . .
H7B H 0.4259 0.2907 0.7014 0.055 Uiso 1 1 calc R U . . .
H7C H 0.4460 0.2299 0.7278 0.055 Uiso 1 1 calc R U . . .
N5 N 0.3920(8) 0.3809(5) 0.4233(2) 0.048(2) Uani 1 1 d . U . . .
C8 C 0.9806(10) -0.0407(5) 0.4210(3) 0.047(3) Uani 1 1 d . U . . .
H8A H 0.9347 -0.0334 0.4001 0.071 Uiso 1 1 calc R U . . .
H8B H 0.9579 -0.0134 0.4403 0.071 Uiso 1 1 calc R U . . .
H8C H 0.9787 -0.0876 0.4277 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5143(9) 0.2188(5) 0.6824(4) 0.047(3) Uani 1 1 d . U . . .
C10 C 1.1423(8) 0.1646(5) 0.2237(3) 0.037(2) Uani 1 1 d . U . . .
C11 C 1.3562(9) -0.0327(6) 0.4786(3) 0.049(3) Uani 1 1 d . U . . .
H11A H 1.3703 -0.0803 0.4776 0.073 Uiso 1 1 calc R U . . .
H11B H 1.2815 -0.0253 0.4770 0.073 Uiso 1 1 calc R U . . .
H11C H 1.3861 -0.0146 0.5007 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3766(9) 0.4561(6) 0.4776(3) 0.047(3) Uani 1 1 d . U . . .
H12A H 0.4024 0.5005 0.4726 0.071 Uiso 1 1 calc R U . . .
H12B H 0.4181 0.4367 0.4973 0.071 Uiso 1 1 calc R U . . .
H12C H 0.3045 0.4590 0.4835 0.071 Uiso 1 1 calc R U . . .
C13 C 1.0847(12) -0.0226(5) 0.4138(3) 0.048(3) Uani 1 1 d . U . . .
N6 N 0.5797(9) 0.2007(5) 0.6670(4) 0.080(4) Uani 1 1 d . U . . .
N7 N 0.4913(10) 0.1388(6) 0.5732(3) 0.068(3) Uani 1 1 d . U . . .
C14 C 0.7673(11) 0.5370(8) 0.6398(3) 0.073(5) Uani 1 1 d . U . . .
H14A H 0.7067 0.5440 0.6236 0.109 Uiso 1 1 calc R U . . .
H14B H 0.8188 0.5712 0.6359 0.109 Uiso 1 1 calc R U . . .
H14C H 0.7469 0.5396 0.6639 0.109 Uiso 1 1 calc R U . . .
C15 C 0.3836(8) 0.4145(5) 0.4470(3) 0.035(2) Uani 1 1 d . U . . .
N8 N 1.4386(9) 0.0255(5) 0.4269(3) 0.059(3) Uani 1 1 d . U . . .
C16 C 1.1447(8) 0.1367(5) 0.1883(2) 0.032(2) Uani 1 1 d . U . . .
H16A H 1.1880 0.1646 0.1742 0.048 Uiso 1 1 calc R U . . .
H16B H 1.0746 0.1353 0.1773 0.048 Uiso 1 1 calc R U . . .
H16C H 1.1732 0.0918 0.1897 0.048 Uiso 1 1 calc R U . . .
N9 N 0.8556(10) 0.4190(6) 0.6283(3) 0.072(4) Uani 1 1 d . U . . .
N10 N 1.1405(7) 0.1867(5) 0.2513(2) 0.043(2) Uani 1 1 d . U . . .
C17 C 0.6871(11) 0.4722(7) 0.3820(4) 0.062(4) Uani 1 1 d . U . . .
C18 C 1.4017(8) 0.0003(5) 0.4495(3) 0.034(2) Uani 1 1 d . U . . .
C19 C 0.3039(11) 0.0993(7) 0.5662(3) 0.063(4) Uani 1 1 d . U . . .
H19A H 0.2862 0.0890 0.5416 0.095 Uiso 1 1 calc R U . . .
H19B H 0.2567 0.1333 0.5741 0.095 Uiso 1 1 calc R U . . .
H19C H 0.2977 0.0592 0.5804 0.095 Uiso 1 1 calc R U . . .
N11 N 0.8963(8) 0.6136(5) 0.3888(2) 0.042(2) Uani 1 1 d . U . . .
C20 C 0.6070(10) 0.4754(7) 0.4068(3) 0.062(4) Uani 1 1 d . U . . .
H20A H 0.5457 0.4969 0.3957 0.093 Uiso 1 1 calc R U . . .
H20B H 0.6320 0.5009 0.4274 0.093 Uiso 1 1 calc R U . . .
H20C H 0.5893 0.4304 0.4140 0.093 Uiso 1 1 calc R U . . .
N12 N 1.1663(12) -0.0092(6) 0.4081(3) 0.072(4) Uani 1 1 d . U . . .
C21 C 0.8137(11) 0.4676(7) 0.6331(3) 0.053(3) Uani 1 1 d . U . . .
C22 C 0.7151(11) 0.6653(10) 0.3923(3) 0.082(5) Uani 1 1 d . U . . .
H22A H 0.6629 0.6380 0.3796 0.123 Uiso 1 1 calc R U . . .
H22B H 0.7152 0.7098 0.3820 0.123 Uiso 1 1 calc R U . . .
H22C H 0.6993 0.6686 0.4170 0.123 Uiso 1 1 calc R U . . .
C23 C 0.8163(10) 0.6351(6) 0.3900(3) 0.044(3) Uani 1 1 d . U . . .
C24 C 0.4091(11) 0.1239(7) 0.5701(3) 0.051(3) Uani 1 1 d . U . . .
C25 C 0.9671(8) 0.1428(4) 0.6603(3) 0.032(2) Uani 1 1 d . U . . .
N13 N 0.8908(7) 0.1438(4) 0.6459(2) 0.038(2) Uani 1 1 d . U . . .
C26 C 1.0690(10) 0.1429(6) 0.6795(5) 0.083(6) Uani 1 1 d . U . . .
H26A H 1.1228 0.1477 0.6629 0.124 Uiso 1 1 calc R U . . .
H26B H 1.0788 0.1012 0.6923 0.124 Uiso 1 1 calc R U . . .
H26C H 1.0730 0.1801 0.6960 0.124 Uiso 1 1 calc R U . . .
N14 N 0.5124(17) 0.4184(10) 0.3343(7) 0.064(7) Uani 0.5 1 d D U P . .
C27 C 0.493(3) 0.4535(16) 0.3139(9) 0.109(11) Uani 0.5 1 d D U P . .
C28 C 0.483(5) 0.512(2) 0.3370(13) 0.163(18) Uani 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O1 1.931(5) . ?
V1 O19 1.825(5) . ?
V1 O26 1.828(6) . ?
V1 O36 1.908(5) . ?
V1 O44 1.592(5) . ?
V2 O6 1.810(5) . ?
V2 O14 1.799(6) . ?
V2 O34 1.596(5) . ?
V2 O50 1.897(5) . ?
V2 O60 1.967(5) . ?
V3 O17 1.840(6) . ?
V3 O25 1.599(5) . ?
V3 O29 1.824(6) . ?
V3 O33 1.919(5) . ?
V3 O42 1.894(6) . ?
V4 O4 1.917(5) . ?
V4 O29 1.800(6) . ?
V4 O33 1.973(5) . ?
V4 O43 1.604(6) . ?
V4 O45 1.775(5) . ?
V5 O1 1.912(5) . ?
V5 O2 1.828(5) . ?
V5 O5 1.973(5) . ?
V5 O12 1.592(6) . ?
V5 O38 1.778(5) . ?
V6 O4 1.984(5) . ?
V6 O18 1.588(6) . ?
V6 O22 1.781(6) . ?
V6 O28 1.829(5) . ?
V6 O33 1.916(5) . ?
V7 O9 1.575(6) . ?
V7 O13 1.985(5) . ?
V7 O22 1.795(6) . ?
V7 O40 1.814(5) . ?
V7 O42 1.927(5) . ?
V8 O4 1.905(5) . ?
V8 O6 1.852(5) . ?
V8 O28 1.829(5) . ?
V8 O32 1.594(6) . ?
V8 O60 1.907(5) . ?
V9 O8 1.978(6) . ?
V9 O21 1.823(5) . ?
V9 O23 1.580(5) . ?
V9 O36 1.916(5) . ?
V9 O38 1.809(6) . ?
V10 O13 1.908(5) . ?
V10 O17 1.823(6) . ?
V10 O27 1.782(6) . ?
V10 O39 1.589(6) . ?
V10 O42 1.982(5) . ?
V11 O3 1.930(5) . ?
V11 O27 1.800(5) . ?
V11 O37 1.593(6) . ?
V11 O47 1.800(6) . ?
V11 O49 1.972(5) . ?
V12 O1 1.952(5) . ?
V12 O5 1.918(5) . ?
V12 O19 1.816(6) . ?
V12 O24 1.781(5) . ?
V12 O31 1.590(6) . ?
V13 O2 1.834(5) . ?
V13 O5 1.908(5) . ?
V13 O15 1.594(5) . ?
V13 O52 1.845(5) . ?
V13 O58 1.898(5) . ?
V14 O24 1.791(5) . ?
V14 O41 1.586(6) . ?
V14 O48 1.980(5) . ?
V14 O58 1.914(5) . ?
V14 O62 1.797(6) . ?
V15 O8 1.897(5) . ?
V15 O20 1.590(5) . ?
V15 O21 1.830(6) . ?
V15 O46 1.921(6) . ?
V15 O54 1.828(5) . ?
V16 O7 1.798(6) . ?
V16 O8 1.898(5) . ?
V16 O26 1.809(5) . ?
V16 O30 1.592(6) . ?
V16 O36 1.954(6) . ?
V17 O7 1.802(6) . ?
V17 O35 1.590(6) . ?
V17 O46 1.937(5) . ?
V17 O57 1.978(6) . ?
V17 O61 1.801(6) . ?
V18 O3 1.943(5) . ?
V18 O10 1.598(5) . ?
V18 O11 1.814(5) . ?
V18 O14 1.807(6) . ?
V18 O49 1.919(5) . ?
V19 O45 1.790(6) . ?
V19 O50 2.001(5) . ?
V19 O51 1.801(6) . ?
V19 O59 1.609(6) . ?
V19 O60 1.902(5) . ?
V20 O46 1.956(5) . ?
V20 O53 1.795(6) . ?
V20 O54 1.826(6) . ?
V20 O56 1.596(6) . ?
V20 O57 1.914(6) . ?
V21 O48 1.909(5) . ?
V21 O55 1.578(6) . ?
V21 O57 1.913(6) . ?
V21 O61 1.830(6) . ?
V21 O62 1.831(6) . ?
V22 O48 1.913(5) . ?
V22 O52 1.811(6) . ?
V22 O53 1.801(6) . ?
V22 O58 1.975(5) . ?
V22 O63 1.591(6) . ?
V23 O47 1.830(6) . ?
V23 O49 1.918(6) . ?
V23 O50 1.924(6) . ?
V23 O51 1.821(6) . ?
V23 O64 1.583(6) . ?
V24 O3 1.932(5) . ?
V24 O11 1.837(5) . ?
V24 O13 1.881(5) . ?
V24 O16 1.592(6) . ?
V24 O40 1.817(6) . ?
K1 V5 3.812(2) 2_745 ?
K1 V13 3.624(2) 2_745 ?
K1 O2 2.762(6) 2_745 ?
K1 O12 3.372(6) 2_745 ?
K1 O15 3.009(6) 2_745 ?
K1 O18 3.246(6) . ?
K1 O28 2.776(5) . ?
K1 O32 3.044(6) . ?
K1 N1 2.967(8) . ?
K1 N3 2.977(8) . ?
K1 N8 2.944(10) . ?
K1 N12 2.820(11) . ?
K2 V13 3.807(2) 2_645 ?
K2 V22 3.808(2) 2_645 ?
K2 K3 4.313(3) 2_645 ?
K2 O10 2.869(6) . ?
K2 O15 3.270(6) 2_645 ?
K2 O32 2.812(6) 1_455 ?
K2 N1 2.893(8) 1_455 ?
K2 N2 2.858(8) 1_455 ?
K2 O52 2.855(6) 2_645 ?
K2 O63 3.299(7) 2_645 ?
K2 N5 2.834(10) . ?
K2 N14 2.85(2) . ?
K3 V18 4.068(2) 2_655 ?
K3 V24 3.525(2) 2_655 ?
K3 O2 2.675(5) . ?
K3 O11 2.875(6) 2_655 ?
K3 O16 2.771(6) 2_655 ?
K3 O21 2.680(6) . ?
K3 N1 2.899(8) 2_755 ?
K3 O52 2.738(6) . ?
K3 O54 2.805(6) . ?
K3 N8 3.469(12) 2_755 ?
K4 O6 2.771(5) . ?
K4 O15 2.838(6) 2_745 ?
K4 O32 3.163(6) . ?
K4 O34 3.301(6) . ?
K4 O44 2.760(5) . ?
K4 N2 2.958(8) . ?
K4 N3 2.929(8) . ?
K4 O56 2.896(6) 2_645 ?
K4 N10 2.788(9) . ?
K5 V3 3.705(2) 3_766 ?
K5 V23 3.655(2) 3_766 ?
K5 O17 2.826(6) 3_766 ?
K5 O29 2.708(6) 3_766 ?
K5 O47 2.784(6) 3_766 ?
K5 O51 3.077(6) . ?
K5 O51 2.691(6) 3_766 ?
K5 O59 2.757(6) . ?
K5 O64 3.090(7) . ?
K5 N11 2.924(9) . ?
K6 O19 2.731(6) . ?
K6 O26 2.812(5) . ?
K6 O34 2.908(6) . ?
K6 O61 2.793(6) . ?
K6 O62 2.765(6) . ?
K6 N4 2.819(11) . ?
K6 N9 3.272(14) 3_766 ?
K6 N11 2.891(9) . ?
K7 V5 3.728(2) 4_566 ?
K7 K1 4.618(3) 3_756 ?
K7 O12 2.719(6) 4_566 ?
K7 O38 3.364(6) 4_566 ?
K7 O39 2.761(6) . ?
K7 N6 2.788(12) . ?
K7 N7 2.938(13) . ?
K7 N12 3.264(14) 3_756 ?
K7 N13 2.907(9) . ?
K8 V14 3.538(2) 3_766 ?
K8 K5 4.032(3) 3_766 ?
K8 K6 4.457(3) 3_766 ?
K8 O17 2.726(6) . ?
K8 O25 3.219(7) . ?
K8 O41 2.777(6) 3_766 ?
K8 O62 2.940(6) 3_766 ?
K8 N9 2.799(12) . ?
K8 N11 2.985(10) 3_766 ?
K8 N13 3.120(9) . ?
K9 V20 3.844(3) 2_645 ?
K9 V22 3.673(3) 2_645 ?
K9 O10 3.081(6) . ?
K9 O14 2.718(6) . ?
K9 O26 2.895(6) . ?
K9 O30 2.811(6) . ?
K9 O34 3.425(7) . ?
K9 O53 2.719(6) 2_645 ?
K9 O63 3.154(7) 2_645 ?
K9 N4 2.799(11) . ?
K9 N14 3.37(2) . ?
O2 K1 2.762(6) 2_755 ?
O6 K10 2.635(5) . ?
O11 K3 2.875(6) 2_645 ?
O11 K10 2.737(6) . ?
O12 K1 3.372(6) 2_755 ?
O12 K7 2.719(6) 4_665 ?
O15 K1 3.009(6) 2_755 ?
O15 K2 3.270(6) 2_655 ?
O15 K4 2.838(6) 2_755 ?
O16 K3 2.771(6) 2_645 ?
O17 K5 2.825(6) 3_766 ?
O20 K10 2.825(6) 2_655 ?
O28 K10 2.754(5) . ?
O29 K5 2.708(6) 3_766 ?
O32 K2 2.812(6) 1_655 ?
O38 K7 3.364(6) 4_665 ?
O40 K10 2.690(6) . ?
O41 K8 2.778(6) 3_766 ?
N1 K2 2.893(8) 1_655 ?
N1 K3 2.899(8) 2_745 ?
N1 C2 1.142(11) . ?
C1 N2 1.122(12) . ?
C1 C4 1.469(13) . ?
C2 C3 1.458(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N2 K2 2.858(8) 1_655 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
K10 V15 3.514(2) 2_645 ?
K10 V20 3.884(2) 2_645 ?
K10 K3 4.458(3) 2_645 ?
K10 O20 2.825(6) 2_645 ?
K10 N3 2.869(7) . ?
K10 O54 2.818(6) 2_645 ?
N3 C5 1.112(11) . ?
C5 C6 1.467(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O47 K5 2.784(6) 3_766 ?
O51 K5 2.691(6) 3_766 ?
O52 K2 2.855(6) 2_655 ?
O53 K9 2.719(6) 2_655 ?
O54 K10 2.818(6) 2_655 ?
O56 K4 2.896(6) 2_655 ?
O62 K8 2.940(6) 3_766 ?
O63 K2 3.299(7) 2_655 ?
O63 K9 3.154(7) 2_655 ?
N4 C17 1.169(17) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C9 1.462(16) . ?
N5 C15 1.141(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C13 1.446(18) . ?
C9 N6 1.127(15) . ?
C10 C16 1.469(14) . ?
C10 N10 1.148(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C18 1.453(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C15 1.448(15) . ?
C13 N12 1.129(18) . ?
N7 C24 1.110(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C21 1.550(18) . ?
N8 K3 3.469(12) 2_745 ?
N8 C18 1.136(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N9 K6 3.272(14) 3_766 ?
N9 C21 1.143(16) . ?
C17 C20 1.454(19) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C24 1.45(2) . ?
N11 K8 2.985(10) 3_766 ?
N11 C23 1.130(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N12 K7 3.264(14) 3_756 ?
C21 K6 3.441(14) 3_766 ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.458(19) . ?
C25 N13 1.104(12) . ?
C25 C26 1.472(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N14 C27 1.074(19) . ?
C27 C28 1.49(2) . ?

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
O19 V1 O1 80.6(2) . . ?
O19 V1 O26 93.6(2) . . ?
O19 V1 O36 147.8(2) . . ?
O26 V1 O1 148.5(2) . . ?
O26 V1 O36 80.8(2) . . ?
O36 V1 O1 87.8(2) . . ?
O44 V1 O1 105.4(3) . . ?
O44 V1 O19 106.4(3) . . ?
O44 V1 O26 106.0(3) . . ?
O44 V1 O36 105.6(3) . . ?
O6 V2 O50 146.6(2) . . ?
O6 V2 O60 79.1(2) . . ?
O14 V2 O6 97.2(2) . . ?
O14 V2 O50 91.8(2) . . ?
O14 V2 O60 150.4(2) . . ?
O34 V2 O6 104.1(3) . . ?
O34 V2 O14 103.9(3) . . ?
O34 V2 O50 104.8(3) . . ?
O34 V2 O60 105.5(3) . . ?
O50 V2 O60 77.4(2) . . ?
O17 V3 O33 149.8(2) . . ?
O17 V3 O42 81.2(2) . . ?
O25 V3 O17 104.4(3) . . ?
O25 V3 O29 106.1(3) . . ?
O25 V3 O33 105.8(3) . . ?
O25 V3 O42 105.8(3) . . ?
O29 V3 O17 92.0(3) . . ?
O29 V3 O33 80.5(2) . . ?
O29 V3 O42 148.2(2) . . ?
O42 V3 O33 89.9(2) . . ?
O4 V4 O33 76.9(2) . . ?
O29 V4 O4 144.3(2) . . ?
O29 V4 O33 79.6(2) . . ?
O43 V4 O4 106.3(3) . . ?
O43 V4 O29 105.6(3) . . ?
O43 V4 O33 105.3(3) . . ?
O43 V4 O45 105.1(3) . . ?
O45 V4 O4 89.3(2) . . ?
O45 V4 O29 97.5(2) . . ?
O45 V4 O33 149.1(2) . . ?
O1 V5 O5 76.9(2) . . ?
O2 V5 O1 145.1(2) . . ?
O2 V5 O5 79.2(2) . . ?
O12 V5 O1 105.4(3) . . ?
O12 V5 O2 104.7(3) . . ?
O12 V5 O5 103.9(3) . . ?
O12 V5 O38 104.7(3) . . ?
O38 V5 O1 91.1(2) . . ?
O38 V5 O2 98.0(2) . . ?
O38 V5 O5 151.1(2) . . ?
O18 V6 O4 104.3(3) . . ?
O18 V6 O22 106.0(3) . . ?
O18 V6 O28 104.3(3) . . ?
O18 V6 O33 105.4(3) . . ?
O22 V6 O4 149.2(2) . . ?
O22 V6 O28 97.9(2) . . ?
O22 V6 O33 90.8(2) . . ?
O28 V6 O4 79.0(2) . . ?
O28 V6 O33 145.3(2) . . ?
O33 V6 O4 76.6(2) . . ?
O9 V7 O13 104.1(3) . . ?
O9 V7 O22 104.6(3) . . ?
O9 V7 O40 105.6(3) . . ?
O9 V7 O42 105.7(3) . . ?
O22 V7 O13 150.7(2) . . ?
O22 V7 O40 98.2(3) . . ?
O22 V7 O42 90.3(2) . . ?
O40 V7 O13 79.8(2) . . ?
O40 V7 O42 144.3(2) . . ?
O42 V7 O13 76.2(2) . . ?
O4 V8 O60 91.0(2) . . ?
O6 V8 O4 149.1(2) . . ?
O6 V8 O60 79.7(2) . . ?
O28 V8 O4 81.1(2) . . ?
O28 V8 O6 92.4(2) . . ?
O28 V8 O60 149.9(2) . . ?
O32 V8 O4 107.5(3) . . ?
O32 V8 O6 103.3(3) . . ?
O32 V8 O28 104.6(3) . . ?
O32 V8 O60 105.4(3) . . ?
O21 V9 O8 79.8(2) . . ?
O21 V9 O36 144.2(2) . . ?
O23 V9 O8 104.0(3) . . ?
O23 V9 O21 105.7(3) . . ?
O23 V9 O36 105.6(3) . . ?
O23 V9 O38 105.3(3) . . ?
O36 V9 O8 76.2(2) . . ?
O38 V9 O8 150.1(2) . . ?
O38 V9 O21 97.6(2) . . ?
O38 V9 O36 90.5(2) . . ?
O13 V10 O42 76.7(2) . . ?
O17 V10 O13 144.6(2) . . ?
O17 V10 O42 79.2(2) . . ?
O27 V10 O13 90.0(2) . . ?
O27 V10 O17 97.9(3) . . ?
O27 V10 O42 149.3(2) . . ?
O39 V10 O13 105.4(3) . . ?
O39 V10 O17 105.5(3) . . ?
O39 V10 O27 105.2(3) . . ?
O39 V10 O42 105.0(3) . . ?
O3 V11 O49 76.3(2) . . ?
O27 V11 O3 89.0(2) . . ?
O27 V11 O47 97.8(3) . . ?
O27 V11 O49 148.9(2) . . ?
O37 V11 O3 105.1(3) . . ?
O37 V11 O27 105.2(3) . . ?
O37 V11 O47 106.7(3) . . ?
O37 V11 O49 105.0(3) . . ?
O47 V11 O3 144.3(3) . . ?
O47 V11 O49 80.3(2) . . ?
O5 V12 O1 77.2(2) . . ?
O19 V12 O1 80.3(2) . . ?
O19 V12 O5 145.6(2) . . ?
O24 V12 O1 149.2(2) . . ?
O24 V12 O5 89.6(2) . . ?
O24 V12 O19 96.9(3) . . ?
O31 V12 O1 105.4(3) . . ?
O31 V12 O5 105.0(3) . . ?
O31 V12 O19 105.8(3) . . ?
O31 V12 O24 104.8(3) . . ?
O2 V13 O5 80.7(2) . . ?
O2 V13 O52 92.2(2) . . ?
O2 V13 O58 150.6(2) . . ?
O15 V13 O2 103.2(3) . . ?
O15 V13 O5 106.6(3) . . ?
O15 V13 O52 104.6(3) . . ?
O15 V13 O58 106.2(3) . . ?
O52 V13 O5 148.8(2) . . ?
O52 V13 O58 80.8(2) . . ?
O58 V13 O5 90.5(2) . . ?
O24 V14 O48 149.7(2) . . ?
O24 V14 O58 91.1(2) . . ?
O24 V14 O62 97.5(3) . . ?
O41 V14 O24 104.8(3) . . ?
O41 V14 O48 105.2(3) . . ?
O41 V14 O58 105.6(3) . . ?
O41 V14 O62 104.2(3) . . ?
O58 V14 O48 77.0(2) . . ?
O62 V14 O48 79.1(2) . . ?
O62 V14 O58 145.7(2) . . ?
O8 V15 O46 89.3(2) . . ?
O20 V15 O8 104.7(3) . . ?
O20 V15 O21 105.7(3) . . ?
O20 V15 O46 104.1(3) . . ?
O20 V15 O54 104.7(3) . . ?
O21 V15 O8 81.8(2) . . ?
O21 V15 O46 150.2(2) . . ?
O54 V15 O8 150.4(2) . . ?
O54 V15 O21 93.5(3) . . ?
O54 V15 O46 80.4(2) . . ?
O7 V16 O8 91.1(2) . . ?
O7 V16 O26 96.4(3) . . ?
O7 V16 O36 150.3(2) . . ?
O8 V16 O36 77.2(2) . . ?
O26 V16 O8 146.0(2) . . ?
O26 V16 O36 80.1(2) . . ?
O30 V16 O7 104.2(3) . . ?
O30 V16 O8 106.0(3) . . ?
O30 V16 O26 104.2(3) . . ?
O30 V16 O36 105.2(3) . . ?
O7 V17 O46 89.8(2) . . ?
O7 V17 O57 150.4(3) . . ?
O35 V17 O7 104.1(3) . . ?
O35 V17 O46 105.4(3) . . ?
O35 V17 O57 104.8(3) . . ?
O35 V17 O61 106.0(3) . . ?
O46 V17 O57 76.7(2) . . ?
O61 V17 O7 98.2(3) . . ?
O61 V17 O46 144.6(3) . . ?
O61 V17 O57 79.7(2) . . ?
O10 V18 O3 108.4(3) . . ?
O10 V18 O11 104.7(3) . . ?
O10 V18 O14 103.4(3) . . ?
O10 V18 O49 105.2(3) . . ?
O11 V18 O3 79.4(2) . . ?
O11 V18 O49 146.6(2) . . ?
O14 V18 O3 147.8(2) . . ?
O14 V18 O11 97.2(2) . . ?
O14 V18 O49 90.1(2) . . ?
O49 V18 O3 77.2(2) . . ?
O45 V19 O50 150.1(2) . . ?
O45 V19 O51 98.2(3) . . ?
O45 V19 O60 91.4(2) . . ?
O51 V19 O50 78.7(3) . . ?
O51 V19 O60 144.9(3) . . ?
O59 V19 O45 105.5(3) . . ?
O59 V19 O50 104.0(3) . . ?
O59 V19 O51 105.0(3) . . ?
O59 V19 O60 104.8(3) . . ?
O60 V19 O50 76.5(2) . . ?
O53 V20 O46 149.4(2) . . ?
O53 V20 O54 96.4(3) . . ?
O53 V20 O57 90.2(2) . . ?
O54 V20 O46 79.5(2) . . ?
O54 V20 O57 145.5(2) . . ?
O56 V20 O46 105.9(3) . . ?
O56 V20 O53 104.4(3) . . ?
O56 V20 O54 105.2(3) . . ?
O56 V20 O57 105.8(3) . . ?
O57 V20 O46 77.7(2) . . ?
O48 V21 O57 89.4(2) . . ?
O55 V21 O48 105.3(3) . . ?
O55 V21 O57 106.4(3) . . ?
O55 V21 O61 105.9(3) . . ?
O55 V21 O62 104.4(3) . . ?
O61 V21 O48 148.7(3) . . ?
O61 V21 O57 80.8(2) . . ?
O61 V21 O62 93.1(3) . . ?
O62 V21 O48 80.2(2) . . ?
O62 V21 O57 149.2(3) . . ?
O48 V22 O58 77.1(2) . . ?
O52 V22 O48 145.4(2) . . ?
O52 V22 O58 79.6(2) . . ?
O53 V22 O48 91.0(2) . . ?
O53 V22 O52 97.3(3) . . ?
O53 V22 O58 151.1(2) . . ?
O63 V22 O48 105.4(3) . . ?
O63 V22 O52 105.3(3) . . ?
O63 V22 O53 103.1(3) . . ?
O63 V22 O58 105.4(3) . . ?
O47 V23 O49 81.0(2) . . ?
O47 V23 O50 148.6(2) . . ?
O49 V23 O50 89.3(2) . . ?
O51 V23 O47 92.8(3) . . ?
O51 V23 O49 148.8(3) . . ?
O51 V23 O50 80.2(2) . . ?
O64 V23 O47 106.9(3) . . ?
O64 V23 O49 106.7(3) . . ?
O64 V23 O50 104.5(3) . . ?
O64 V23 O51 104.4(3) . . ?
O11 V24 O3 79.2(2) . . ?
O11 V24 O13 151.4(2) . . ?
O13 V24 O3 89.9(2) . . ?
O16 V24 O3 107.1(3) . . ?
O16 V24 O11 103.7(3) . . ?
O16 V24 O13 104.7(3) . . ?
O16 V24 O40 105.6(3) . . ?
O40 V24 O3 147.3(3) . . ?
O40 V24 O11 92.4(2) . . ?
O40 V24 O13 82.6(2) . . ?
V13 K1 V5 45.39(3) 2_745 2_745 ?
O2 K1 V5 26.66(11) 2_745 2_745 ?
O2 K1 V13 29.66(11) 2_745 2_745 ?
O2 K1 O12 51.30(14) 2_745 2_745 ?
O2 K1 O15 55.38(15) 2_745 2_745 ?
O2 K1 O18 140.76(16) 2_745 . ?
O2 K1 O28 158.82(16) 2_745 . ?
O2 K1 O32 105.04(16) 2_745 . ?
O2 K1 N1 77.88(18) 2_745 . ?
O2 K1 N3 97.23(18) 2_745 . ?
O2 K1 N8 75.2(2) 2_745 . ?
O2 K1 N12 115.3(3) 2_745 . ?
O12 K1 V5 24.65(10) 2_745 2_745 ?
O12 K1 V13 65.85(10) 2_745 2_745 ?
O15 K1 V5 67.11(10) 2_745 2_745 ?
O15 K1 V13 25.73(10) 2_745 2_745 ?
O15 K1 O12 81.93(14) 2_745 2_745 ?
O15 K1 O18 141.68(15) 2_745 . ?
O15 K1 O32 58.09(14) 2_745 . ?
O18 K1 V5 146.43(11) . 2_745 ?
O18 K1 V13 151.28(12) . 2_745 ?
O18 K1 O12 136.36(15) . 2_745 ?
O28 K1 V5 156.08(12) . 2_745 ?
O28 K1 V13 129.37(12) . 2_745 ?
O28 K1 O12 136.62(15) . 2_745 ?
O28 K1 O15 103.77(15) . 2_745 ?
O28 K1 O18 52.64(14) . . ?
O28 K1 O32 55.34(15) . . ?
O28 K1 N1 96.27(19) . . ?
O28 K1 N3 72.40(18) . . ?
O28 K1 N8 122.7(2) . . ?
O28 K1 N12 81.7(3) . . ?
O32 K1 V5 124.48(12) . 2_745 ?
O32 K1 V13 79.37(11) . 2_745 ?
O32 K1 O12 138.59(15) . 2_745 ?
O32 K1 O18 84.39(14) . . ?
N1 K1 V5 103.57(16) . 2_745 ?
N1 K1 V13 77.60(15) . 2_745 ?
N1 K1 O12 126.90(18) . 2_745 ?
N1 K1 O15 80.67(18) . 2_745 ?
N1 K1 O18 73.82(18) . . ?
N1 K1 O32 61.08(18) . . ?
N1 K1 N3 135.2(2) . . ?
N3 K1 V5 84.05(15) . 2_745 ?
N3 K1 V13 77.56(15) . 2_745 ?
N3 K1 O12 73.27(17) . 2_745 ?
N3 K1 O15 61.52(18) . 2_745 ?
N3 K1 O18 122.01(18) . . ?
N3 K1 O32 78.04(18) . . ?
N8 K1 V5 76.8(2) . 2_745 ?
N8 K1 V13 103.2(2) . 2_745 ?
N8 K1 O12 80.3(2) . 2_745 ?
N8 K1 O15 127.4(3) . 2_745 ?
N8 K1 O18 70.5(2) . . ?
N8 K1 O32 131.2(3) . . ?
N8 K1 N1 71.9(3) . . ?
N8 K1 N3 150.6(3) . . ?
N12 K1 V5 90.2(2) . 2_745 ?
N12 K1 V13 131.5(2) . 2_745 ?
N12 K1 O12 66.7(3) . 2_745 ?
N12 K1 O15 136.0(3) . 2_745 ?
N12 K1 O18 75.9(2) . . ?
N12 K1 O32 135.9(3) . . ?
N12 K1 N1 142.9(3) . . ?
N12 K1 N3 79.8(3) . . ?
N12 K1 N8 78.2(4) . . ?
V13 K2 V22 44.20(3) 2_645 2_645 ?
V13 K2 K3 52.74(4) 2_645 2_645 ?
V22 K2 K3 61.92(4) 2_645 2_645 ?
O10 K2 V13 104.03(13) . 2_645 ?
O10 K2 V22 77.64(13) . 2_645 ?
O10 K2 K3 59.10(12) . 2_645 ?
O10 K2 O15 127.27(17) . 2_645 ?
O10 K2 N1 75.87(19) . 1_455 ?
O10 K2 O63 80.49(17) . 2_645 ?
O15 K2 V13 24.55(10) 2_645 2_645 ?
O15 K2 V22 64.96(10) 2_645 2_645 ?
O15 K2 K3 70.66(10) 2_645 2_645 ?
O15 K2 O63 79.94(15) 2_645 2_645 ?
O32 K2 V13 79.03(12) 1_455 2_645 ?
O32 K2 V22 122.12(12) 1_455 2_645 ?
O32 K2 K3 95.99(12) 1_455 2_645 ?
O32 K2 O10 138.48(17) 1_455 . ?
O32 K2 O15 57.18(15) 1_455 2_645 ?
O32 K2 N1 64.74(19) 1_455 1_455 ?
O32 K2 N2 78.7(2) 1_455 1_455 ?
O32 K2 O52 104.16(16) 1_455 2_645 ?
O32 K2 O63 133.55(17) 1_455 2_645 ?
O32 K2 N5 77.2(2) 1_455 . ?
O32 K2 N14 142.3(5) 1_455 . ?
N1 K2 V13 75.42(16) 1_455 2_645 ?
N1 K2 V22 102.50(16) 1_455 2_645 ?
N1 K2 K3 41.92(15) 1_455 2_645 ?
N1 K2 O15 77.48(18) 1_455 2_645 ?
N1 K2 O63 126.24(19) 1_455 2_645 ?
N2 K2 V13 75.65(17) 1_455 2_645 ?
N2 K2 V22 77.34(18) 1_455 2_645 ?
N2 K2 K3 127.94(18) 1_455 2_645 ?
N2 K2 O10 142.7(2) 1_455 . ?
N2 K2 O15 63.12(19) 1_455 2_645 ?
N2 K2 N1 136.7(2) 1_455 1_455 ?
N2 K2 O63 65.5(2) 1_455 2_645 ?
O52 K2 V13 27.73(11) 2_645 2_645 ?
O52 K2 V22 27.03(11) 2_645 2_645 ?
O52 K2 K3 38.56(11) 2_645 2_645 ?
O52 K2 O10 77.48(17) 2_645 . ?
O52 K2 O15 52.29(15) 2_645 2_645 ?
O52 K2 N1 76.29(19) 2_645 1_455 ?
O52 K2 N2 92.0(2) 2_645 1_455 ?
O52 K2 O63 51.58(15) 2_645 2_645 ?
O63 K2 V13 64.58(11) 2_645 2_645 ?
O63 K2 V22 24.56(10) 2_645 2_645 ?
O63 K2 K3 84.59(11) 2_645 2_645 ?
N5 K2 V13 153.4(2) . 2_645 ?
N5 K2 V22 160.7(2) . 2_645 ?
N5 K2 K3 118.6(2) . 2_645 ?
N5 K2 O10 86.5(2) . . ?
N5 K2 O15 134.3(2) . 2_645 ?
N5 K2 N1 83.9(3) . 1_455 ?
N5 K2 N2 110.6(3) . 1_455 ?
N5 K2 O52 157.0(2) . 2_645 ?
N5 K2 O63 141.9(2) . 2_645 ?
N5 K2 N14 86.9(5) . . ?
N14 K2 V13 119.4(5) . 2_645 ?
N14 K2 V22 78.0(5) . 2_645 ?
N14 K2 K3 121.6(5) . 2_645 ?
N14 K2 O10 72.7(5) . . ?
N14 K2 O15 128.6(5) . 2_645 ?
N14 K2 N1 147.7(5) . 1_455 ?
N14 K2 N2 75.3(5) . 1_455 ?
N14 K2 O52 103.6(5) . 2_645 ?
N14 K2 O63 55.1(5) . 2_645 ?
V24 K3 V18 43.76(3) 2_655 2_655 ?
O2 K3 V18 140.18(13) . 2_655 ?
O2 K3 V24 157.07(13) . 2_655 ?
O2 K3 O11 162.29(17) . 2_655 ?
O2 K3 O16 132.75(18) . 2_655 ?
O2 K3 O21 87.35(17) . . ?
O2 K3 N1 80.47(19) . 2_755 ?
O2 K3 O52 58.62(16) . . ?
O2 K3 O54 113.50(16) . . ?
O2 K3 N8 67.7(2) . 2_755 ?
O11 K3 V18 23.05(11) 2_655 2_655 ?
O11 K3 V24 31.32(10) 2_655 2_655 ?
O11 K3 N1 91.94(19) 2_655 2_755 ?
O11 K3 N8 123.6(2) 2_655 2_755 ?
O16 K3 V18 65.53(12) 2_655 2_655 ?
O16 K3 V24 25.93(12) 2_655 2_655 ?
O16 K3 O11 57.15(16) 2_655 2_655 ?
O16 K3 N1 70.6(2) 2_655 2_755 ?
O16 K3 O54 111.36(17) 2_655 . ?
O16 K3 N8 66.5(2) 2_655 2_755 ?
O21 K3 V18 125.95(13) . 2_655 ?
O21 K3 V24 105.03(13) . 2_655 ?
O21 K3 O11 105.00(17) . 2_655 ?
O21 K3 O16 104.43(18) . 2_655 ?
O21 K3 N1 156.2(2) . 2_755 ?
O21 K3 O52 112.81(17) . . ?
O21 K3 O54 58.05(16) . . ?
O21 K3 N8 91.2(2) . 2_755 ?
N1 K3 V18 74.32(16) 2_755 2_655 ?
N1 K3 V24 80.79(16) 2_755 2_655 ?
N1 K3 N8 65.3(2) 2_755 2_755 ?
O52 K3 V18 85.97(12) . 2_655 ?
O52 K3 V24 129.19(13) . 2_655 ?
O52 K3 O11 104.26(16) . 2_655 ?
O52 K3 O16 141.97(18) . 2_655 ?
O52 K3 N1 78.01(19) . 2_755 ?
O52 K3 O54 83.34(17) . . ?
O52 K3 N8 118.5(2) . 2_755 ?
O54 K3 V18 75.98(11) . 2_655 ?
O54 K3 V24 89.40(12) . 2_655 ?
O54 K3 O11 65.14(15) . 2_655 ?
O54 K3 N1 145.8(2) . 2_755 ?
O54 K3 N8 148.4(2) . 2_755 ?
N8 K3 V18 124.80(19) 2_755 2_655 ?
N8 K3 V24 92.44(19) 2_755 2_655 ?
O6 K4 O15 105.92(16) . 2_745 ?
O6 K4 O32 53.80(15) . . ?
O6 K4 O34 51.65(14) . . ?
O6 K4 N2 112.3(2) . . ?
O6 K4 N3 74.94(18) . . ?
O6 K4 O56 76.34(17) . 2_645 ?
O6 K4 N10 153.7(2) . . ?
O15 K4 O32 58.34(14) 2_745 . ?
O15 K4 O34 136.51(15) 2_745 . ?
O15 K4 N2 67.6(2) 2_745 . ?
O15 K4 N3 64.11(18) 2_745 . ?
O15 K4 O56 135.57(17) 2_745 2_645 ?
O32 K4 O34 81.19(14) . . ?
O44 K4 O6 116.94(17) . . ?
O44 K4 O15 129.17(17) . 2_745 ?
O44 K4 O32 132.13(16) . . ?
O44 K4 O34 66.66(15) . . ?
O44 K4 N2 71.6(2) . . ?
O44 K4 N3 150.8(2) . . ?
O44 K4 O56 82.55(17) . 2_645 ?
O44 K4 N10 80.3(2) . . ?
N2 K4 O32 71.85(19) . . ?
N2 K4 O34 86.3(2) . . ?
N3 K4 O32 76.88(18) . . ?
N3 K4 O34 124.95(18) . . ?
N3 K4 N2 131.1(2) . . ?
O56 K4 O32 127.25(17) 2_645 . ?
O56 K4 O34 80.46(16) 2_645 . ?
O56 K4 N2 153.9(2) 2_645 . ?
O56 K4 N3 74.36(19) 2_645 . ?
N10 K4 O15 71.9(2) . 2_745 ?
N10 K4 O32 130.2(2) . . ?
N10 K4 O34 145.9(2) . . ?
N10 K4 N2 91.4(3) . . ?
N10 K4 N3 81.0(3) . . ?
N10 K4 O56 87.2(2) . 2_645 ?
V23 K5 V3 99.15(5) 3_766 3_766 ?
O17 K5 V3 28.93(12) 3_766 3_766 ?
O17 K5 V23 97.02(12) 3_766 3_766 ?
O17 K5 O51 168.54(17) 3_766 . ?
O17 K5 O64 134.69(17) 3_766 . ?
O17 K5 N11 78.9(2) 3_766 . ?
O29 K5 V3 27.90(12) 3_766 3_766 ?
O29 K5 V23 99.37(12) 3_766 3_766 ?
O29 K5 O17 56.83(17) 3_766 3_766 ?
O29 K5 O47 110.18(17) 3_766 3_766 ?
O29 K5 O51 123.22(18) 3_766 . ?
O29 K5 O59 169.55(18) 3_766 . ?
O29 K5 O64 81.38(17) 3_766 . ?
O29 K5 N11 67.9(2) 3_766 . ?
O47 K5 V3 96.34(13) 3_766 3_766 ?
O47 K5 V23 29.22(12) 3_766 3_766 ?
O47 K5 O17 81.15(17) 3_766 3_766 ?
O47 K5 O51 88.63(17) 3_766 . ?
O47 K5 O64 134.37(18) 3_766 . ?
O47 K5 N11 156.7(2) 3_766 . ?
O51 K5 V3 149.74(13) . 3_766 ?
O51 K5 V3 98.90(13) 3_766 3_766 ?
O51 K5 V23 28.51(13) 3_766 3_766 ?
O51 K5 V23 71.53(12) . 3_766 ?
O51 K5 O17 110.56(17) 3_766 3_766 ?
O51 K5 O29 86.17(18) 3_766 3_766 ?
O51 K5 O47 57.73(18) 3_766 3_766 ?
O51 K5 O51 59.00(19) 3_766 . ?
O51 K5 O59 99.78(19) 3_766 . ?
O51 K5 O64 80.29(18) 3_766 . ?
O51 K5 O64 51.79(16) . . ?
O51 K5 N11 141.9(2) 3_766 . ?
O59 K5 V3 155.30(14) . 3_766 ?
O59 K5 V23 89.75(14) . 3_766 ?
O59 K5 O17 127.41(18) . 3_766 ?
O59 K5 O47 80.27(18) . 3_766 ?
O59 K5 O51 54.96(16) . . ?
O59 K5 O64 91.10(17) . . ?
O59 K5 N11 102.6(2) . . ?
O64 K5 V3 107.91(12) . 3_766 ?
O64 K5 V23 107.16(13) . 3_766 ?
N11 K5 V3 71.22(19) . 3_766 ?
N11 K5 V23 166.9(2) . 3_766 ?
N11 K5 O51 112.2(2) . . ?
N11 K5 O64 68.9(2) . . ?
O19 K6 O26 57.38(17) . . ?
O19 K6 O34 72.06(17) . . ?
O19 K6 O61 109.22(17) . . ?
O19 K6 O62 83.94(17) . . ?
O19 K6 N4 137.8(2) . . ?
O19 K6 N9 79.3(3) . 3_766 ?
O19 K6 N11 142.0(2) . . ?
O26 K6 O34 66.93(15) . . ?
O26 K6 N4 82.3(3) . . ?
O26 K6 N9 136.2(3) . 3_766 ?
O26 K6 N11 156.1(3) . . ?
O34 K6 N9 95.9(2) . 3_766 ?
O61 K6 O26 81.29(17) . . ?
O61 K6 O34 141.40(18) . . ?
O61 K6 N4 72.7(2) . . ?
O61 K6 N9 122.5(2) . 3_766 ?
O61 K6 N11 78.1(2) . . ?
O62 K6 O26 109.37(16) . . ?
O62 K6 O34 153.55(19) . . ?
O62 K6 O61 57.15(17) . . ?
O62 K6 N4 124.6(2) . . ?
O62 K6 N9 68.1(2) . 3_766 ?
O62 K6 N11 68.7(2) . . ?
N4 K6 O34 81.6(2) . . ?
N4 K6 N9 137.0(3) . 3_766 ?
N4 K6 N11 80.2(3) . . ?
N11 K6 O34 125.7(2) . . ?
N11 K6 N9 66.5(3) . 3_766 ?
V5 K7 K1 53.05(4) 4_566 3_756 ?
O12 K7 V5 22.30(12) 4_566 4_566 ?
O12 K7 K1 46.30(13) 4_566 3_756 ?
O12 K7 O38 50.73(15) 4_566 4_566 ?
O12 K7 O39 140.7(2) 4_566 . ?
O12 K7 N6 90.8(3) 4_566 . ?
O12 K7 N7 123.6(3) 4_566 . ?
O12 K7 N12 69.4(2) 4_566 3_756 ?
O12 K7 N13 78.0(2) 4_566 . ?
O38 K7 V5 28.45(9) 4_566 4_566 ?
O38 K7 K1 69.99(10) 4_566 3_756 ?
O39 K7 V5 161.79(16) . 4_566 ?
O39 K7 K1 111.71(15) . 3_756 ?
O39 K7 O38 166.13(18) . 4_566 ?
O39 K7 N6 116.3(3) . . ?
O39 K7 N7 88.1(3) . . ?
O39 K7 N12 77.3(2) . 3_756 ?
O39 K7 N13 70.4(2) . . ?
N6 K7 V5 78.9(3) . 4_566 ?
N6 K7 K1 131.8(3) . 3_756 ?
N6 K7 O38 64.5(3) . 4_566 ?
N6 K7 N7 86.0(4) . . ?
N6 K7 N12 157.8(4) . 3_756 ?
N6 K7 N13 98.9(3) . . ?
N7 K7 V5 103.5(3) . 4_566 ?
N7 K7 K1 99.9(3) . 3_756 ?
N7 K7 O38 78.1(3) . 4_566 ?
N7 K7 N12 113.0(3) . 3_756 ?
N12 K7 V5 85.26(19) 3_756 4_566 ?
N12 K7 K1 37.2(2) 3_756 3_756 ?
N12 K7 O38 106.8(2) 3_756 4_566 ?
N13 K7 V5 98.45(19) . 4_566 ?
N13 K7 K1 92.82(18) . 3_756 ?
N13 K7 O38 123.4(2) . 4_566 ?
N13 K7 N7 158.0(3) . . ?
N13 K7 N12 68.0(3) . 3_756 ?
V14 K8 K5 128.70(7) 3_766 3_766 ?
V14 K8 K6 61.92(5) 3_766 3_766 ?
K5 K8 K6 67.93(5) 3_766 3_766 ?
O17 K8 V14 173.07(14) . 3_766 ?
O17 K8 K5 44.41(12) . 3_766 ?
O17 K8 K6 111.51(13) . 3_766 ?
O17 K8 O25 53.71(16) . . ?
O17 K8 O41 159.8(2) . 3_766 ?
O17 K8 O62 144.56(19) . 3_766 ?
O17 K8 N9 96.2(3) . . ?
O17 K8 N11 79.4(2) . 3_766 ?
O17 K8 N13 98.7(2) . . ?
O25 K8 V14 129.17(14) . 3_766 ?
O25 K8 K5 77.13(11) . 3_766 ?
O25 K8 K6 109.62(13) . 3_766 ?
O41 K8 V14 25.66(12) 3_766 3_766 ?
O41 K8 K5 149.49(14) 3_766 3_766 ?
O41 K8 K6 86.85(13) 3_766 3_766 ?
O41 K8 O25 129.57(18) 3_766 . ?
O41 K8 O62 55.66(17) 3_766 3_766 ?
O41 K8 N9 90.2(3) 3_766 . ?
O41 K8 N11 120.9(2) 3_766 3_766 ?
O41 K8 N13 65.7(2) 3_766 . ?
O62 K8 V14 30.48(12) 3_766 3_766 ?
O62 K8 K5 104.32(13) 3_766 3_766 ?
O62 K8 K6 37.24(12) 3_766 3_766 ?
O62 K8 O25 111.83(18) 3_766 . ?
O62 K8 N11 65.21(19) 3_766 3_766 ?
O62 K8 N13 110.4(2) 3_766 . ?
N9 K8 V14 77.7(2) . 3_766 ?
N9 K8 K5 60.2(2) . 3_766 ?
N9 K8 K6 47.1(3) . 3_766 ?
N9 K8 O25 136.2(3) . . ?
N9 K8 O62 72.8(3) . 3_766 ?
N9 K8 N11 71.8(4) . 3_766 ?
N9 K8 N13 142.6(3) . . ?
N11 K8 V14 95.46(16) 3_766 3_766 ?
N11 K8 K5 46.34(18) 3_766 3_766 ?
N11 K8 K6 39.88(17) 3_766 3_766 ?
N11 K8 O25 71.7(2) 3_766 . ?
N11 K8 N13 144.7(3) 3_766 . ?
N13 K8 V14 88.16(16) . 3_766 ?
N13 K8 K5 143.13(17) . 3_766 ?
N13 K8 K6 147.65(17) . 3_766 ?
N13 K8 O25 78.8(2) . . ?
V22 K9 V20 52.92(4) 2_645 2_645 ?
O10 K9 V20 90.22(13) . 2_645 ?
O10 K9 V22 77.41(12) . 2_645 ?
O10 K9 O34 103.40(15) . . ?
O10 K9 O63 79.77(18) . 2_645 ?
O10 K9 N14 63.2(5) . . ?
O14 K9 V20 84.84(13) . 2_645 ?
O14 K9 V22 115.99(13) . 2_645 ?
O14 K9 O10 54.51(16) . . ?
O14 K9 O26 109.13(19) . . ?
O14 K9 O30 152.7(2) . . ?
O14 K9 O34 50.06(15) . . ?
O14 K9 O53 99.57(18) . 2_645 ?
O14 K9 O63 130.96(18) . 2_645 ?
O14 K9 N4 75.9(2) . . ?
O14 K9 N14 110.1(5) . . ?
O26 K9 V20 105.73(15) . 2_645 ?
O26 K9 V22 125.78(12) . 2_645 ?
O26 K9 O10 156.67(17) . . ?
O26 K9 O34 59.21(15) . . ?
O26 K9 O63 119.66(17) . 2_645 ?
O26 K9 N14 116.7(4) . . ?
O30 K9 V20 78.68(13) . 2_645 ?
O30 K9 V22 70.11(12) . 2_645 ?
O30 K9 O10 145.86(19) . . ?
O30 K9 O26 56.17(16) . . ?
O30 K9 O34 109.57(18) . . ?
O30 K9 O63 66.42(18) . 2_645 ?
O30 K9 N14 97.2(5) . . ?
O34 K9 V20 94.70(13) . 2_645 ?
O34 K9 V22 147.54(14) . 2_645 ?
O53 K9 V20 24.98(12) 2_645 2_645 ?
O53 K9 V22 27.97(12) 2_645 2_645 ?
O53 K9 O10 82.61(17) 2_645 . ?
O53 K9 O26 118.79(19) 2_645 . ?
O53 K9 O30 73.74(17) 2_645 . ?
O53 K9 O34 119.59(19) 2_645 . ?
O53 K9 O63 53.25(16) 2_645 2_645 ?
O53 K9 N4 159.5(3) 2_645 . ?
O53 K9 N14 101.0(3) 2_645 . ?
O63 K9 V20 77.96(12) 2_645 2_645 ?
O63 K9 V22 25.52(11) 2_645 2_645 ?
O63 K9 O34 172.11(18) 2_645 . ?
O63 K9 N14 52.1(3) 2_645 . ?
N4 K9 V20 160.8(2) . 2_645 ?
N4 K9 V22 136.9(3) . 2_645 ?
N4 K9 O10 78.6(3) . . ?
N4 K9 O26 81.2(2) . . ?
N4 K9 O30 119.1(3) . . ?
N4 K9 O34 73.1(2) . . ?
N4 K9 O63 114.7(3) . 2_645 ?
N4 K9 N14 63.1(4) . . ?
N14 K9 V20 125.3(3) . 2_645 ?
N14 K9 V22 74.2(3) . 2_645 ?
N14 K9 O34 135.8(3) . . ?
V1 O1 V12 94.9(2) . . ?
V5 O1 V1 143.5(3) . . ?
V5 O1 V12 103.4(2) . . ?
V5 O2 V13 103.4(2) . . ?
V5 O2 K1 110.6(2) . 2_755 ?
V5 O2 K3 130.2(3) . . ?
V13 O2 K1 102.2(2) . 2_755 ?
V13 O2 K3 106.0(2) . . ?
K3 O2 K1 101.36(16) . 2_755 ?
V11 O3 V18 103.6(2) . . ?
V11 O3 V24 142.1(3) . . ?
V24 O3 V18 95.7(2) . . ?
V4 O4 V6 103.0(2) . . ?
V8 O4 V4 142.9(3) . . ?
V8 O4 V6 95.2(2) . . ?
V12 O5 V5 102.4(2) . . ?
V13 O5 V5 95.5(2) . . ?
V13 O5 V12 142.9(3) . . ?
V2 O6 V8 103.9(2) . . ?
V2 O6 K4 109.6(2) . . ?
V2 O6 K10 128.2(3) . . ?
V8 O6 K4 105.4(2) . . ?
V8 O6 K10 106.1(2) . . ?
K10 O6 K4 101.89(17) . . ?
V16 O7 V17 136.4(3) . . ?
V15 O8 V9 94.8(2) . . ?
V15 O8 V16 143.3(3) . . ?
V16 O8 V9 103.1(2) . . ?
V18 O10 K2 159.4(3) . . ?
V18 O10 K9 96.8(3) . . ?
K2 O10 K9 103.13(17) . . ?
V18 O11 V24 103.9(3) . . ?
V18 O11 K3 118.6(3) . 2_645 ?
V18 O11 K10 125.6(3) . . ?
V24 O11 K3 94.3(2) . 2_645 ?
V24 O11 K10 103.4(2) . . ?
K10 O11 K3 105.15(17) . 2_645 ?
V5 O12 K1 93.3(2) . 2_755 ?
V5 O12 K7 117.3(3) . 4_665 ?
K7 O12 K1 98.04(17) 4_665 2_755 ?
V10 O13 V7 103.9(2) . . ?
V24 O13 V7 94.4(2) . . ?
V24 O13 V10 143.8(3) . . ?
V2 O14 V18 139.5(3) . . ?
V2 O14 K9 114.2(2) . . ?
V18 O14 K9 105.1(2) . . ?
V13 O15 K1 99.2(2) . 2_755 ?
V13 O15 K2 96.9(2) . 2_655 ?
V13 O15 K4 152.4(3) . 2_755 ?
K1 O15 K2 93.48(15) 2_755 2_655 ?
K4 O15 K1 103.70(17) 2_755 2_755 ?
K4 O15 K2 96.73(15) 2_755 2_655 ?
V24 O16 K3 104.5(3) . 2_645 ?
V3 O17 K5 103.1(2) . 3_766 ?
V3 O17 K8 106.6(2) . . ?
V10 O17 V3 103.3(3) . . ?
V10 O17 K5 133.6(3) . 3_766 ?
V10 O17 K8 114.6(3) . . ?
K8 O17 K5 93.13(17) . 3_766 ?
V6 O18 K1 95.6(2) . . ?
V1 O19 K6 106.1(2) . . ?
V12 O19 V1 103.5(3) . . ?
V12 O19 K6 132.8(3) . . ?
V15 O20 K10 101.8(2) . 2_655 ?
V9 O21 V15 102.7(3) . . ?
V9 O21 K3 130.6(3) . . ?
V15 O21 K3 106.5(2) . . ?
V6 O22 V7 138.2(3) . . ?
V12 O24 V14 138.8(3) . . ?
V3 O25 K8 94.3(3) . . ?
V1 O26 K6 102.9(2) . . ?
V1 O26 K9 141.4(3) . . ?
V16 O26 V1 103.3(3) . . ?
V16 O26 K6 134.6(3) . . ?
V16 O26 K9 89.0(2) . . ?
K6 O26 K9 93.06(16) . . ?
V10 O27 V11 138.6(3) . . ?
V6 O28 K1 107.3(2) . . ?
V6 O28 K10 130.1(3) . . ?
V8 O28 V6 103.5(2) . . ?
V8 O28 K1 102.0(2) . . ?
V8 O28 K10 102.3(2) . . ?
K10 O28 K1 108.10(17) . . ?
V3 O29 K5 108.1(3) . 3_766 ?
V4 O29 V3 104.4(3) . . ?
V4 O29 K5 131.0(3) . 3_766 ?
V16 O30 K9 96.6(2) . . ?
V8 O32 K1 98.0(2) . . ?
V8 O32 K2 151.6(3) . 1_655 ?
V8 O32 K4 97.4(2) . . ?
K1 O32 K4 95.61(15) . . ?
K2 O32 K1 102.71(17) 1_655 . ?
K2 O32 K4 99.76(17) 1_655 . ?
V3 O33 V4 94.7(2) . . ?
V6 O33 V3 142.1(3) . . ?
V6 O33 V4 103.5(2) . . ?
V2 O34 K4 94.7(2) . . ?
V2 O34 K6 124.4(3) . . ?
V2 O34 K9 91.8(2) . . ?
K4 O34 K9 99.43(16) . . ?
K6 O34 K4 140.92(19) . . ?
K6 O34 K9 81.26(14) . . ?
V1 O36 V9 145.1(3) . . ?
V1 O36 V16 95.2(2) . . ?
V9 O36 V16 103.4(2) . . ?
V5 O38 V9 136.5(3) . . ?
V5 O38 K7 87.2(2) . 4_665 ?
V9 O38 K7 135.1(2) . 4_665 ?
V10 O39 K7 171.8(4) . . ?
V7 O40 V24 102.8(3) . . ?
V7 O40 K10 131.9(3) . . ?
V24 O40 K10 105.8(2) . . ?
V14 O41 K8 105.0(3) . 3_766 ?
V3 O42 V7 142.9(3) . . ?
V3 O42 V10 95.6(2) . . ?
V7 O42 V10 103.3(2) . . ?
V1 O44 K4 151.6(3) . . ?
K2 N1 K1 102.7(2) 1_655 . ?
K2 N1 K3 96.3(2) 1_655 2_745 ?
K3 N1 K1 91.6(2) 2_745 . ?
C2 N1 K1 118.2(6) . . ?
C2 N1 K2 122.4(6) . 1_655 ?
C2 N1 K3 119.6(6) . 2_745 ?
N2 C1 C4 179.4(11) . . ?
N1 C2 C3 178.5(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
K2 N2 K4 103.7(3) 1_655 . ?
C1 N2 K2 136.2(7) . 1_655 ?
C1 N2 K4 101.8(7) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
V15 K10 V20 45.30(4) 2_645 2_645 ?
V15 K10 K3 52.88(4) 2_645 2_645 ?
V20 K10 K3 60.89(4) 2_645 2_645 ?
O6 K10 V15 134.88(12) . 2_645 ?
O6 K10 V20 90.91(12) . 2_645 ?
O6 K10 K3 122.38(13) . 2_645 ?
O6 K10 O11 91.39(17) . . ?
O6 K10 O20 143.15(18) . 2_645 ?
O6 K10 O28 59.01(15) . . ?
O6 K10 O40 115.66(17) . . ?
O6 K10 N3 78.03(19) . . ?
O6 K10 O54 112.68(17) . 2_645 ?
O11 K10 V15 90.53(12) . 2_645 ?
O11 K10 V20 79.78(12) . 2_645 ?
O11 K10 K3 38.50(11) . 2_645 ?
O11 K10 O20 111.85(17) . 2_645 ?
O11 K10 O28 118.52(16) . . ?
O11 K10 N3 155.98(19) . . ?
O11 K10 O54 66.78(16) . 2_645 ?
O20 K10 V15 26.29(11) 2_645 2_645 ?
O20 K10 V20 67.03(11) 2_645 2_645 ?
O20 K10 K3 73.46(12) 2_645 2_645 ?
O20 K10 N3 69.2(2) 2_645 . ?
O28 K10 V15 149.43(12) . 2_645 ?
O28 K10 V20 143.06(12) . 2_645 ?
O28 K10 K3 152.10(12) . 2_645 ?
O28 K10 O20 123.84(16) . 2_645 ?
O28 K10 N3 74.43(19) . . ?
O28 K10 O54 168.94(17) . 2_645 ?
O40 K10 V15 103.34(13) . 2_645 ?
O40 K10 V20 128.87(13) . 2_645 ?
O40 K10 K3 68.02(13) . 2_645 ?
O40 K10 O11 58.13(16) . . ?
O40 K10 O20 101.04(18) . 2_645 ?
O40 K10 O28 86.11(17) . . ?
O40 K10 N3 145.9(2) . . ?
O40 K10 O54 104.63(18) . 2_645 ?
N3 K10 V15 82.29(16) . 2_645 ?
N3 K10 V20 78.91(15) . 2_645 ?
N3 K10 K3 133.22(16) . 2_645 ?
O54 K10 V15 31.17(11) 2_645 2_645 ?
O54 K10 V20 25.91(12) 2_645 2_645 ?
O54 K10 K3 37.44(12) 2_645 2_645 ?
O54 K10 O20 57.41(16) 2_645 2_645 ?
O54 K10 N3 97.23(19) 2_645 . ?
K4 N3 K1 102.3(2) . . ?
K10 N3 K1 99.9(2) . . ?
K10 N3 K4 92.8(2) . . ?
C5 N3 K1 115.8(6) . . ?
C5 N3 K4 118.0(6) . . ?
C5 N3 K10 123.7(7) . . ?
N3 C5 C6 179.0(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
V4 O45 V19 139.3(3) . . ?
V15 O46 V17 142.5(3) . . ?
V15 O46 V20 95.5(2) . . ?
V17 O46 V20 102.8(2) . . ?
V11 O47 V23 103.7(3) . . ?
V11 O47 K5 135.7(3) . 3_766 ?
V23 O47 K5 102.8(3) . 3_766 ?
V21 O48 V14 95.1(2) . . ?
V21 O48 V22 142.5(3) . . ?
V22 O48 V14 102.9(2) . . ?
V18 O49 V11 102.9(2) . . ?
V23 O49 V11 94.4(2) . . ?
V23 O49 V18 144.2(3) . . ?
V2 O50 V19 102.5(2) . . ?
V2 O50 V23 142.3(3) . . ?
V23 O50 V19 94.5(2) . . ?
V19 O51 V23 105.5(3) . . ?
V19 O51 K5 130.6(3) . 3_766 ?
V19 O51 K5 90.6(2) . . ?
V23 O51 K5 97.2(3) . . ?
V23 O51 K5 106.6(3) . 3_766 ?
K5 O51 K5 121.00(19) 3_766 . ?
V13 O52 K2 106.2(2) . 2_655 ?
V13 O52 K3 103.2(2) . . ?
V22 O52 V13 103.1(3) . . ?
V22 O52 K2 107.2(2) . 2_655 ?
V22 O52 K3 133.8(3) . . ?
K3 O52 K2 100.89(17) . 2_655 ?
V20 O53 V22 137.6(3) . . ?
V20 O53 K9 115.3(3) . 2_655 ?
V22 O53 K9 106.9(3) . 2_655 ?
V15 O54 K3 101.9(2) . . ?
V15 O54 K10 95.9(2) . 2_655 ?
V20 O54 V15 103.5(3) . . ?
V20 O54 K3 132.4(3) . . ?
V20 O54 K10 111.7(3) . 2_655 ?
K3 O54 K10 104.91(17) . 2_655 ?
V20 O56 K4 162.9(3) . 2_655 ?
V20 O57 V17 102.8(3) . . ?
V21 O57 V17 94.7(2) . . ?
V21 O57 V20 143.5(3) . . ?
V13 O58 V14 141.4(3) . . ?
V13 O58 V22 95.4(2) . . ?
V14 O58 V22 103.0(2) . . ?
V19 O59 K5 107.4(3) . . ?
V8 O60 V2 96.1(2) . . ?
V19 O60 V2 103.6(2) . . ?
V19 O60 V8 141.1(3) . . ?
V17 O61 V21 104.0(3) . . ?
V17 O61 K6 134.1(3) . . ?
V21 O61 K6 104.3(2) . . ?
V14 O62 V21 104.5(3) . . ?
V14 O62 K6 132.1(3) . . ?
V14 O62 K8 93.5(2) . 3_766 ?
V21 O62 K6 105.4(2) . . ?
V21 O62 K8 120.1(3) . 3_766 ?
K6 O62 K8 102.70(18) . 3_766 ?
V22 O63 K2 95.9(3) . 2_655 ?
V22 O63 K9 95.8(3) . 2_655 ?
K9 O63 K2 92.51(18) 2_655 2_655 ?
V23 O64 K5 102.6(3) . . ?
K9 N4 K6 95.0(3) . . ?
C17 N4 K6 144.1(10) . . ?
C17 N4 K9 118.6(10) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
C15 N5 K2 176.1(9) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C8 H8A 109.5 . . ?
C13 C8 H8B 109.5 . . ?
C13 C8 H8C 109.5 . . ?
N6 C9 C7 178.6(16) . . ?
N10 C10 C16 179.6(13) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C11 H11A 109.5 . . ?
C18 C11 H11B 109.5 . . ?
C18 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
N12 C13 C8 179.2(14) . . ?
C9 N6 K7 157.4(10) . . ?
C24 N7 K7 142.2(11) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C14 H14A 109.5 . . ?
C21 C14 H14B 109.5 . . ?
C21 C14 H14C 109.5 . . ?
N5 C15 C12 177.8(12) . . ?
K1 N8 K3 81.5(2) . 2_745 ?
C18 N8 K1 107.2(9) . . ?
C18 N8 K3 164.0(10) . 2_745 ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
K8 N9 K6 94.1(3) . 3_766 ?
C21 N9 K6 88.6(11) . 3_766 ?
C21 N9 K8 168.8(11) . . ?
C10 N10 K4 170.1(8) . . ?
N4 C17 C20 173.9(15) . . ?
N8 C18 C11 178.9(12) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C19 H19A 109.5 . . ?
C24 C19 H19B 109.5 . . ?
C24 C19 H19C 109.5 . . ?
K5 N11 K8 86.0(3) . 3_766 ?
K6 N11 K5 109.8(3) . . ?
K6 N11 K8 98.7(3) . 3_766 ?
C23 N11 K5 120.6(7) . . ?
C23 N11 K6 119.0(8) . . ?
C23 N11 K8 116.0(9) . 3_766 ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
K1 N12 K7 98.5(4) . 3_756 ?
C13 N12 K1 138.2(12) . . ?
C13 N12 K7 119.9(10) . 3_756 ?
C14 C21 K6 102.9(9) . 3_766 ?
N9 C21 K6 72.0(10) . 3_766 ?
N9 C21 C14 174.4(16) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
N11 C23 C22 177.4(13) . . ?
N7 C24 C19 175.9(15) . . ?
N13 C25 C26 178.8(12) . . ?
K7 N13 K8 104.8(3) . . ?
C25 N13 K7 166.9(9) . . ?
C25 N13 K8 87.0(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
K2 N14 K9 96.6(6) . . ?
C27 N14 K2 138(3) . . ?
C27 N14 K9 109(3) . . ?
N14 C27 C28 97(3) . . ?

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
K2 N14 C27 C28 115(4) . . . . ?
K8 N9 C21 K6 105(6) . . . 3_766 ?
K9 N14 C27 C28 -121(3) . . . . ?
O1 V1 O19 V12 7.0(3) . . . . ?
O1 V1 O19 K6 149.9(2) . . . . ?
O1 V1 O26 V16 63.7(5) . . . . ?
O1 V1 O26 K6 -78.8(4) . . . . ?
O1 V1 O26 K9 169.1(3) . . . . ?
O1 V1 O44 K4 130.3(6) . . . . ?
O1 V5 O2 V13 38.9(5) . . . . ?
O1 V5 O2 K1 147.6(3) . . . 2_755 ?
O1 V5 O2 K3 -86.0(5) . . . . ?
O1 V5 O12 K1 -161.14(17) . . . 2_755 ?
O1 V5 O12 K7 98.0(3) . . . 4_665 ?
O1 V5 O38 V9 60.0(4) . . . . ?
O1 V5 O38 K7 -108.21(19) . . . 4_665 ?
O1 V12 O19 V1 -6.9(3) . . . . ?
O1 V12 O19 K6 -134.7(4) . . . . ?
O1 V12 O24 V14 -3.2(8) . . . . ?
O2 V5 O12 K1 1.0(2) . . . 2_755 ?
O2 V5 O12 K7 -99.8(3) . . . 4_665 ?
O2 V5 O38 V9 -86.2(4) . . . . ?
O2 V5 O38 K7 105.60(19) . . . 4_665 ?
O2 V13 O15 K1 1.1(2) . . . 2_755 ?
O2 V13 O15 K2 95.8(2) . . . 2_655 ?
O2 V13 O15 K4 -144.9(6) . . . 2_755 ?
O2 V13 O52 V22 143.1(3) . . . . ?
O2 V13 O52 K2 -104.3(2) . . . 2_655 ?
O2 V13 O52 K3 1.4(2) . . . . ?
O2 V13 O58 V14 48.0(7) . . . . ?
O2 V13 O58 V22 -70.7(5) . . . . ?
O3 V11 O27 V10 62.8(5) . . . . ?
O3 V11 O47 V23 43.4(5) . . . . ?
O3 V11 O47 K5 -81.9(6) . . . 3_766 ?
O3 V18 O10 K2 -15.7(10) . . . . ?
O3 V18 O10 K9 179.01(18) . . . . ?
O3 V18 O11 V24 -10.6(3) . . . . ?
O3 V18 O11 K3 92.2(3) . . . 2_645 ?
O3 V18 O11 K10 -128.6(3) . . . . ?
O3 V18 O14 V2 -10.5(8) . . . . ?
O3 V18 O14 K9 -175.8(3) . . . . ?
O3 V24 O11 V18 10.7(3) . . . . ?
O3 V24 O11 K3 -110.2(2) . . . 2_645 ?
O3 V24 O11 K10 143.1(2) . . . . ?
O3 V24 O13 V7 -143.1(2) . . . . ?
O3 V24 O13 V10 -22.3(5) . . . . ?
O3 V24 O16 K3 88.1(3) . . . 2_645 ?
O3 V24 O40 V7 72.5(5) . . . . ?
O3 V24 O40 K10 -68.4(5) . . . . ?
O4 V4 O29 V3 42.4(5) . . . . ?
O4 V4 O29 K5 -88.0(5) . . . 3_766 ?
O4 V4 O45 V19 60.8(5) . . . . ?
O4 V6 O18 K1 -79.5(2) . . . . ?
O4 V6 O22 V7 -4.2(8) . . . . ?
O4 V6 O28 V8 -8.3(2) . . . . ?
O4 V6 O28 K1 99.1(2) . . . . ?
O4 V6 O28 K10 -127.5(3) . . . . ?
O4 V8 O6 V2 65.1(5) . . . . ?
O4 V8 O6 K4 -179.7(3) . . . . ?
O4 V8 O6 K10 -72.1(5) . . . . ?
O4 V8 O28 V6 8.6(2) . . . . ?
O4 V8 O28 K1 -102.7(2) . . . . ?
O4 V8 O28 K10 145.5(2) . . . . ?
O4 V8 O32 K1 82.3(2) . . . . ?
O4 V8 O32 K2 -54.3(6) . . . 1_655 ?
O4 V8 O32 K4 179.02(18) . . . . ?
O5 V5 O2 V13 -8.4(2) . . . . ?
O5 V5 O2 K1 100.3(2) . . . 2_755 ?
O5 V5 O2 K3 -133.2(3) . . . . ?
O5 V5 O12 K1 -81.2(2) . . . 2_755 ?
O5 V5 O12 K7 178.0(2) . . . 4_665 ?
O5 V5 O38 V9 -4.2(8) . . . . ?
O5 V5 O38 K7 -172.4(4) . . . 4_665 ?
O5 V12 O19 V1 42.7(5) . . . . ?
O5 V12 O19 K6 -85.0(5) . . . . ?
O5 V12 O24 V14 60.4(5) . . . . ?
O5 V13 O2 V5 8.7(2) . . . . ?
O5 V13 O2 K1 -106.3(2) . . . 2_755 ?
O5 V13 O2 K3 147.9(2) . . . . ?
O5 V13 O15 K1 85.2(2) . . . 2_755 ?
O5 V13 O15 K2 179.94(17) . . . 2_655 ?
O5 V13 O15 K4 -60.8(7) . . . 2_755 ?
O5 V13 O52 V22 67.5(5) . . . . ?
O5 V13 O52 K2 -179.9(3) . . . 2_655 ?
O5 V13 O52 K3 -74.2(5) . . . . ?
O5 V13 O58 V14 -23.9(5) . . . . ?
O5 V13 O58 V22 -142.6(2) . . . . ?
O6 V2 O14 V18 91.3(5) . . . . ?
O6 V2 O14 K9 -104.3(3) . . . . ?
O6 V2 O34 K4 0.0(2) . . . . ?
O6 V2 O34 K6 -179.7(3) . . . . ?
O6 V2 O34 K9 99.6(2) . . . . ?
O6 V2 O50 V19 44.8(5) . . . . ?
O6 V2 O50 V23 -70.0(7) . . . . ?
O6 V8 O28 V6 -141.1(3) . . . . ?
O6 V8 O28 K1 107.6(2) . . . . ?
O6 V8 O28 K10 -4.2(2) . . . . ?
O6 V8 O32 K1 -98.9(2) . . . . ?
O6 V8 O32 K2 124.6(6) . . . 1_655 ?
O6 V8 O32 K4 -2.1(2) . . . . ?
O7 V16 O8 V9 154.0(3) . . . . ?
O7 V16 O8 V15 36.9(5) . . . . ?
O7 V16 O26 V1 -143.8(3) . . . . ?
O7 V16 O26 K6 -20.1(4) . . . . ?
O7 V16 O26 K9 73.2(2) . . . . ?
O7 V16 O30 K9 -65.9(3) . . . . ?
O7 V17 O61 V21 143.1(3) . . . . ?
O7 V17 O61 K6 16.4(4) . . . . ?
O8 V9 O21 V15 7.5(2) . . . . ?
O8 V9 O21 K3 132.8(4) . . . . ?
O8 V9 O38 V5 3.3(8) . . . . ?
O8 V9 O38 K7 166.5(3) . . . 4_665 ?
O8 V15 O20 K10 -179.9(2) . . . 2_655 ?
O8 V15 O21 V9 -7.8(3) . . . . ?
O8 V15 O21 K3 -147.5(2) . . . . ?
O8 V15 O54 V20 -62.8(6) . . . . ?
O8 V15 O54 K3 76.6(5) . . . . ?
O8 V15 O54 K10 -176.8(4) . . . 2_655 ?
O8 V16 O7 V17 -61.2(5) . . . . ?
O8 V16 O26 V1 -42.2(5) . . . . ?
O8 V16 O26 K6 81.5(6) . . . . ?
O8 V16 O26 K9 174.8(4) . . . . ?
O8 V16 O30 K9 -161.2(2) . . . . ?
O9 V7 O22 V6 -166.4(5) . . . . ?
O9 V7 O40 V24 107.3(3) . . . . ?
O9 V7 O40 K10 -127.4(4) . . . . ?
O10 V18 O11 V24 -117.0(3) . . . . ?
O10 V18 O11 K3 -14.2(3) . . . 2_645 ?
O10 V18 O11 K10 125.0(3) . . . . ?
O10 V18 O14 V2 160.8(5) . . . . ?
O10 V18 O14 K9 -4.5(3) . . . . ?
O11 V18 O10 K2 67.8(10) . . . . ?
O11 V18 O10 K9 -97.4(2) . . . . ?
O11 V18 O14 V2 -92.1(5) . . . . ?
O11 V18 O14 K9 102.5(2) . . . . ?
O11 V24 O13 V7 -76.3(5) . . . . ?
O11 V24 O13 V10 44.4(8) . . . . ?
O11 V24 O16 K3 5.4(3) . . . 2_645 ?
O11 V24 O40 V7 146.1(3) . . . . ?
O11 V24 O40 K10 5.2(3) . . . . ?
O12 V5 O2 V13 -110.1(3) . . . . ?
O12 V5 O2 K1 -1.3(3) . . . 2_755 ?
O12 V5 O2 K3 125.1(3) . . . . ?
O12 V5 O38 V9 166.3(4) . . . . ?
O12 V5 O38 K7 -2.0(3) . . . 4_665 ?
O13 V7 O22 V6 1.4(8) . . . . ?
O13 V7 O40 V24 5.4(3) . . . . ?
O13 V7 O40 K10 130.7(4) . . . . ?
O13 V10 O17 V3 -41.2(5) . . . . ?
O13 V10 O17 K5 82.0(5) . . . 3_766 ?
O13 V10 O17 K8 -156.7(3) . . . . ?
O13 V10 O27 V11 -62.4(5) . . . . ?
O13 V24 O11 V18 -58.7(6) . . . . ?
O13 V24 O11 K3 -179.5(4) . . . 2_645 ?
O13 V24 O11 K10 73.8(5) . . . . ?
O13 V24 O16 K3 -177.4(2) . . . 2_645 ?
O13 V24 O40 V7 -5.6(3) . . . . ?
O13 V24 O40 K10 -146.5(3) . . . . ?
O14 V2 O6 V8 -141.4(3) . . . . ?
O14 V2 O6 K4 106.3(2) . . . . ?
O14 V2 O6 K10 -17.6(3) . . . . ?
O14 V2 O34 K4 -101.2(2) . . . . ?
O14 V2 O34 K6 79.1(3) . . . . ?
O14 V2 O34 K9 -1.6(2) . . . . ?
O14 V2 O50 V19 150.7(3) . . . . ?
O14 V2 O50 V23 36.0(5) . . . . ?
O14 V18 O10 K2 169.2(9) . . . . ?
O14 V18 O10 K9 3.9(3) . . . . ?
O14 V18 O11 V24 137.0(3) . . . . ?
O14 V18 O11 K3 -120.2(3) . . . 2_645 ?
O14 V18 O11 K10 19.0(3) . . . . ?
O15 V13 O2 V5 113.7(3) . . . . ?
O15 V13 O2 K1 -1.3(3) . . . 2_755 ?
O15 V13 O2 K3 -107.0(3) . . . . ?
O15 V13 O52 V22 -112.7(3) . . . . ?
O15 V13 O52 K2 0.0(3) . . . 2_655 ?
O15 V13 O52 K3 105.7(3) . . . . ?
O15 V13 O58 V14 -131.4(5) . . . . ?
O15 V13 O58 V22 109.9(3) . . . . ?
O16 V24 O11 V18 115.8(3) . . . . ?
O16 V24 O11 K3 -5.0(3) . . . 2_645 ?
O16 V24 O11 K10 -111.7(3) . . . . ?
O16 V24 O13 V7 109.3(3) . . . . ?
O16 V24 O13 V10 -130.0(5) . . . . ?
O16 V24 O40 V7 -108.9(3) . . . . ?
O16 V24 O40 K10 110.2(3) . . . . ?
O17 V3 O25 K8 -8.3(3) . . . . ?
O17 V3 O29 V4 -143.3(3) . . . . ?
O17 V3 O29 K5 -0.5(2) . . . 3_766 ?
O17 V3 O42 V7 127.0(5) . . . . ?
O17 V3 O42 V10 6.1(2) . . . . ?
O17 V10 O27 V11 83.1(5) . . . . ?
O18 V6 O22 V7 166.6(4) . . . . ?
O18 V6 O28 V8 -110.5(3) . . . . ?
O18 V6 O28 K1 -3.1(3) . . . . ?
O18 V6 O28 K10 130.3(3) . . . . ?
O19 V1 O26 V16 141.6(3) . . . . ?
O19 V1 O26 K6 -1.0(2) . . . . ?
O19 V1 O26 K9 -113.0(4) . . . . ?
O19 V1 O44 K4 45.8(7) . . . . ?
O19 V12 O24 V14 -85.7(5) . . . . ?
O20 V15 O8 V9 111.2(3) . . . . ?
O20 V15 O8 V16 -129.3(5) . . . . ?
O20 V15 O21 V9 -110.9(3) . . . . ?
O20 V15 O21 K3 109.4(3) . . . . ?
O20 V15 O54 V20 110.6(3) . . . . ?
O20 V15 O54 K3 -110.1(3) . . . . ?
O20 V15 O54 K10 -3.5(3) . . . 2_655 ?
O21 V9 O38 V5 85.9(4) . . . . ?
O21 V9 O38 K7 -110.8(3) . . . 4_665 ?
O21 V15 O8 V9 7.0(2) . . . . ?
O21 V15 O8 V16 126.6(5) . . . . ?
O21 V15 O20 K10 -94.4(3) . . . 2_655 ?
O21 V15 O54 V20 -142.2(3) . . . . ?
O21 V15 O54 K3 -2.9(2) . . . . ?
O21 V15 O54 K10 103.7(2) . . . 2_655 ?
O22 V6 O18 K1 105.3(2) . . . . ?
O22 V6 O28 V8 140.7(3) . . . . ?
O22 V6 O28 K1 -112.0(2) . . . . ?
O22 V6 O28 K10 21.4(3) . . . . ?
O22 V7 O40 V24 -145.0(3) . . . . ?
O22 V7 O40 K10 -19.7(4) . . . . ?
O23 V9 O21 V15 109.3(3) . . . . ?
O23 V9 O21 K3 -125.4(4) . . . . ?
O23 V9 O38 V5 -165.4(4) . . . . ?
O23 V9 O38 K7 -2.2(4) . . . 4_665 ?
O24 V12 O19 V1 142.1(3) . . . . ?
O24 V12 O19 K6 14.4(4) . . . . ?
O24 V14 O41 K8 -89.6(3) . . . 3_766 ?
O24 V14 O62 V21 -141.5(3) . . . . ?
O24 V14 O62 K6 -14.4(4) . . . . ?
O24 V14 O62 K8 96.2(2) . . . 3_766 ?
O25 V3 O17 V10 -110.9(3) . . . . ?
O25 V3 O17 K5 107.6(3) . . . 3_766 ?
O25 V3 O17 K8 10.3(3) . . . . ?
O25 V3 O29 V4 111.1(3) . . . . ?
O25 V3 O29 K5 -106.1(3) . . . 3_766 ?
O25 V3 O42 V7 -130.5(5) . . . . ?
O25 V3 O42 V10 108.6(3) . . . . ?
O26 V1 O19 V12 -141.8(3) . . . . ?
O26 V1 O19 K6 1.0(2) . . . . ?
O26 V1 O44 K4 -52.9(7) . . . . ?
O26 V16 O7 V17 85.6(5) . . . . ?
O26 V16 O8 V9 50.8(5) . . . . ?
O26 V16 O8 V15 -66.3(7) . . . . ?
O26 V16 O30 K9 34.7(3) . . . . ?
O27 V10 O17 V3 -142.5(3) . . . . ?
O27 V10 O17 K5 -19.4(4) . . . 3_766 ?
O27 V10 O17 K8 102.0(3) . . . . ?
O27 V11 O47 V23 142.7(3) . . . . ?
O27 V11 O47 K5 17.4(4) . . . 3_766 ?
O28 V6 O18 K1 2.6(2) . . . . ?
O28 V6 O22 V7 -85.9(5) . . . . ?
O28 V8 O6 V2 141.7(3) . . . . ?
O28 V8 O6 K4 -103.1(2) . . . . ?
O28 V8 O6 K10 4.5(2) . . . . ?
O28 V8 O32 K1 -2.8(2) . . . . ?
O28 V8 O32 K2 -139.4(6) . . . 1_655 ?
O28 V8 O32 K4 93.9(2) . . . . ?
O29 V3 O17 V10 142.0(3) . . . . ?
O29 V3 O17 K5 0.5(2) . . . 3_766 ?
O29 V3 O17 K8 -96.9(2) . . . . ?
O29 V3 O25 K8 88.0(2) . . . . ?
O29 V3 O42 V7 47.6(8) . . . . ?
O29 V3 O42 V10 -73.3(5) . . . . ?
O29 V4 O45 V19 -84.1(5) . . . . ?
O30 V16 O7 V17 -168.0(4) . . . . ?
O30 V16 O8 V9 -100.9(3) . . . . ?
O30 V16 O8 V15 142.0(5) . . . . ?
O30 V16 O26 V1 109.7(3) . . . . ?
O30 V16 O26 K6 -126.5(4) . . . . ?
O30 V16 O26 K9 -33.3(3) . . . . ?
O31 V12 O19 V1 -110.3(3) . . . . ?
O31 V12 O19 K6 121.9(3) . . . . ?
O31 V12 O24 V14 165.8(5) . . . . ?
O32 V8 O6 V2 -112.7(3) . . . . ?
O32 V8 O6 K4 2.5(3) . . . . ?
O32 V8 O6 K10 110.1(3) . . . . ?
O32 V8 O28 V6 114.5(3) . . . . ?
O32 V8 O28 K1 3.1(3) . . . . ?
O32 V8 O28 K10 -108.6(2) . . . . ?
O33 V3 O17 V10 67.6(5) . . . . ?
O33 V3 O17 K5 -73.9(5) . . . 3_766 ?
O33 V3 O17 K8 -171.2(4) . . . . ?
O33 V3 O25 K8 172.44(18) . . . . ?
O33 V3 O29 V4 7.2(2) . . . . ?
O33 V3 O29 K5 150.0(2) . . . 3_766 ?
O33 V3 O42 V7 -24.0(5) . . . . ?
O33 V3 O42 V10 -144.9(2) . . . . ?
O33 V4 O29 V3 -7.1(2) . . . . ?
O33 V4 O29 K5 -137.5(4) . . . 3_766 ?
O33 V4 O45 V19 -1.7(8) . . . . ?
O33 V6 O18 K1 -159.31(18) . . . . ?
O33 V6 O22 V7 60.4(5) . . . . ?
O33 V6 O28 V8 37.7(5) . . . . ?
O33 V6 O28 K1 145.0(3) . . . . ?
O33 V6 O28 K10 -81.5(5) . . . . ?
O34 V2 O6 V8 112.2(3) . . . . ?
O34 V2 O6 K4 0.0(3) . . . . ?
O34 V2 O6 K10 -123.9(3) . . . . ?
O34 V2 O14 V18 -162.2(4) . . . . ?
O34 V2 O14 K9 2.2(3) . . . . ?
O34 V2 O50 V19 -104.3(3) . . . . ?
O34 V2 O50 V23 140.9(5) . . . . ?
O35 V17 O7 V16 166.8(5) . . . . ?
O35 V17 O61 V21 -109.6(3) . . . . ?
O35 V17 O61 K6 123.7(4) . . . . ?
O36 V1 O19 V12 -63.4(6) . . . . ?
O36 V1 O19 K6 79.4(5) . . . . ?
O36 V1 O26 V16 -6.5(2) . . . . ?
O36 V1 O26 K6 -149.1(2) . . . . ?
O36 V1 O26 K9 98.9(4) . . . . ?
O36 V1 O44 K4 -137.7(6) . . . . ?
O36 V9 O21 V15 -40.9(5) . . . . ?
O36 V9 O21 K3 84.4(5) . . . . ?
O36 V9 O38 V5 -59.1(4) . . . . ?
O36 V9 O38 K7 104.1(3) . . . 4_665 ?
O36 V16 O7 V17 4.5(8) . . . . ?
O36 V16 O8 V9 1.6(2) . . . . ?
O36 V16 O8 V15 -115.5(5) . . . . ?
O36 V16 O26 V1 6.4(2) . . . . ?
O36 V16 O26 K6 130.1(4) . . . . ?
O36 V16 O26 K9 -136.6(2) . . . . ?
O36 V16 O30 K9 118.0(2) . . . . ?
O37 V11 O27 V10 168.1(5) . . . . ?
O37 V11 O47 V23 -108.8(3) . . . . ?
O37 V11 O47 K5 125.9(4) . . . 3_766 ?
O38 V5 O2 V13 142.4(3) . . . . ?
O38 V5 O2 K1 -108.8(2) . . . 2_755 ?
O38 V5 O2 K3 17.6(4) . . . . ?
O38 V5 O12 K1 103.5(2) . . . 2_755 ?
O38 V5 O12 K7 2.7(3) . . . 4_665 ?
O38 V9 O21 V15 -142.3(3) . . . . ?
O38 V9 O21 K3 -17.1(4) . . . . ?
O39 V10 O17 V3 109.3(3) . . . . ?
O39 V10 O17 K5 -127.6(4) . . . 3_766 ?
O39 V10 O17 K8 -6.3(4) . . . . ?
O39 V10 O27 V11 -168.4(5) . . . . ?
O40 V7 O22 V6 85.2(5) . . . . ?
O40 V24 O11 V18 -137.5(3) . . . . ?
O40 V24 O11 K3 101.6(2) . . . 2_645 ?
O40 V24 O11 K10 -5.0(2) . . . . ?
O40 V24 O13 V7 5.0(2) . . . . ?
O40 V24 O13 V10 125.8(5) . . . . ?
O40 V24 O16 K3 -91.1(3) . . . 2_645 ?
O41 V14 O24 V12 -167.2(5) . . . . ?
O41 V14 O62 V21 111.1(3) . . . . ?
O41 V14 O62 K6 -121.8(4) . . . . ?
O41 V14 O62 K8 -11.2(3) . . . 3_766 ?
O42 V3 O17 V10 -6.8(2) . . . . ?
O42 V3 O17 K5 -148.3(2) . . . 3_766 ?
O42 V3 O17 K8 114.4(2) . . . . ?
O42 V3 O25 K8 -93.0(2) . . . . ?
O42 V3 O29 V4 -67.0(5) . . . . ?
O42 V3 O29 K5 75.8(5) . . . 3_766 ?
O42 V7 O22 V6 -60.1(5) . . . . ?
O42 V7 O40 V24 -42.8(6) . . . . ?
O42 V7 O40 K10 82.5(5) . . . . ?
O42 V10 O17 V3 6.5(2) . . . . ?
O42 V10 O17 K5 129.6(4) . . . 3_766 ?
O42 V10 O17 K8 -109.1(3) . . . . ?
O42 V10 O27 V11 0.8(8) . . . . ?
O43 V4 O29 V3 -110.2(3) . . . . ?
O43 V4 O29 K5 119.4(4) . . . 3_766 ?
O43 V4 O45 V19 167.5(5) . . . . ?
O44 V1 O19 V12 110.4(3) . . . . ?
O44 V1 O19 K6 -106.8(3) . . . . ?
O44 V1 O26 V16 -110.3(3) . . . . ?
O44 V1 O26 K6 107.2(3) . . . . ?
O44 V1 O26 K9 -4.9(5) . . . . ?
O45 V4 O29 V3 141.8(3) . . . . ?
O45 V4 O29 K5 11.4(4) . . . 3_766 ?
O45 V19 O51 V23 -141.6(3) . . . . ?
O45 V19 O51 K5 -12.7(4) . . . 3_766 ?
O45 V19 O51 K5 120.7(2) . . . . ?
O45 V19 O59 K5 -117.4(3) . . . . ?
O46 V15 O8 V9 -144.5(2) . . . . ?
O46 V15 O8 V16 -24.9(5) . . . . ?
O46 V15 O20 K10 87.1(3) . . . 2_655 ?
O46 V15 O21 V9 66.1(6) . . . . ?
O46 V15 O21 K3 -73.6(5) . . . . ?
O46 V15 O54 V20 8.4(3) . . . . ?
O46 V15 O54 K3 147.8(2) . . . . ?
O46 V15 O54 K10 -105.6(2) . . . 2_655 ?
O46 V17 O7 V16 61.0(5) . . . . ?
O46 V17 O61 V21 41.8(6) . . . . ?
O46 V17 O61 K6 -84.9(5) . . . . ?
O46 V20 O53 V22 -6.6(8) . . . . ?
O46 V20 O53 K9 178.7(3) . . . 2_655 ?
O46 V20 O54 V15 -8.3(3) . . . . ?
O46 V20 O54 K3 -128.6(3) . . . . ?
O46 V20 O54 K10 93.8(3) . . . 2_655 ?
O46 V20 O56 K4 -6.1(12) . . . 2_655 ?
O47 V11 O27 V10 -82.1(5) . . . . ?
O47 V23 O51 V19 140.8(3) . . . . ?
O47 V23 O51 K5 -1.2(3) . . . 3_766 ?
O47 V23 O51 K5 -126.6(2) . . . . ?
O47 V23 O64 K5 116.1(3) . . . . ?
O48 V14 O24 V12 4.7(8) . . . . ?
O48 V14 O41 K8 94.6(3) . . . 3_766 ?
O48 V14 O62 V21 8.0(2) . . . . ?
O48 V14 O62 K6 135.1(4) . . . . ?
O48 V14 O62 K8 -114.3(2) . . . 3_766 ?
O48 V21 O61 V17 -66.1(6) . . . . ?
O48 V21 O61 K6 77.4(5) . . . . ?
O48 V21 O62 V14 -8.3(3) . . . . ?
O48 V21 O62 K6 -150.4(3) . . . . ?
O48 V21 O62 K8 94.6(3) . . . 3_766 ?
O48 V22 O52 V13 -40.5(6) . . . . ?
O48 V22 O52 K2 -152.4(3) . . . 2_655 ?
O48 V22 O52 K3 82.8(5) . . . . ?
O48 V22 O53 V20 -59.6(5) . . . . ?
O48 V22 O53 K9 115.4(2) . . . 2_655 ?
O48 V22 O63 K2 164.35(19) . . . 2_655 ?
O48 V22 O63 K9 -102.5(2) . . . 2_655 ?
O49 V11 O27 V10 1.9(8) . . . . ?
O49 V11 O47 V23 -5.9(3) . . . . ?
O49 V11 O47 K5 -131.2(4) . . . 3_766 ?
O49 V18 O10 K2 -97.0(10) . . . . ?
O49 V18 O10 K9 97.7(2) . . . . ?
O49 V18 O11 V24 35.8(6) . . . . ?
O49 V18 O11 K3 138.6(4) . . . 2_645 ?
O49 V18 O11 K10 -82.2(5) . . . . ?
O49 V18 O14 V2 55.1(5) . . . . ?
O49 V18 O14 K9 -110.2(2) . . . . ?
O49 V23 O47 V11 6.1(3) . . . . ?
O49 V23 O47 K5 150.3(3) . . . 3_766 ?
O49 V23 O51 V19 63.5(6) . . . . ?
O49 V23 O51 K5 -78.4(5) . . . 3_766 ?
O49 V23 O51 K5 156.2(4) . . . . ?
O49 V23 O64 K5 -158.5(2) . . . . ?
O50 V2 O6 V8 -37.0(6) . . . . ?
O50 V2 O6 K4 -149.2(4) . . . . ?
O50 V2 O6 K10 86.8(5) . . . . ?
O50 V2 O14 V18 -56.5(5) . . . . ?
O50 V2 O14 K9 108.0(3) . . . . ?
O50 V2 O34 K4 163.08(19) . . . . ?
O50 V2 O34 K6 -16.7(4) . . . . ?
O50 V2 O34 K9 -97.3(2) . . . . ?
O50 V19 O45 V4 3.7(8) . . . . ?
O50 V19 O51 V23 8.2(3) . . . . ?
O50 V19 O51 K5 -89.5(2) . . . . ?
O50 V19 O51 K5 137.1(4) . . . 3_766 ?
O50 V19 O59 K5 67.5(3) . . . . ?
O50 V23 O47 V11 -67.3(6) . . . . ?
O50 V23 O47 K5 76.9(5) . . . 3_766 ?
O50 V23 O51 V19 -8.4(3) . . . . ?
O50 V23 O51 K5 84.2(2) . . . . ?
O50 V23 O51 K5 -150.4(3) . . . 3_766 ?
O50 V23 O64 K5 -64.8(3) . . . . ?
O51 V19 O45 V4 85.1(5) . . . . ?
O51 V19 O59 K5 -14.3(3) . . . . ?
O51 V23 O47 V11 -143.1(3) . . . . ?
O51 V23 O47 K5 1.1(3) . . . 3_766 ?
O51 V23 O64 K5 18.6(3) . . . . ?
O52 V13 O2 V5 -140.8(3) . . . . ?
O52 V13 O2 K1 104.3(2) . . . 2_755 ?
O52 V13 O2 K3 -1.5(2) . . . . ?
O52 V13 O15 K1 -94.7(2) . . . 2_755 ?
O52 V13 O15 K2 0.0(2) . . . 2_655 ?
O52 V13 O15 K4 119.3(6) . . . 2_755 ?
O52 V13 O58 V14 126.0(5) . . . . ?
O52 V13 O58 V22 7.3(2) . . . . ?
O52 V22 O53 V20 86.7(5) . . . . ?
O52 V22 O53 K9 -98.3(2) . . . 2_655 ?
O52 V22 O63 K2 0.6(3) . . . 2_655 ?
O52 V22 O63 K9 93.7(2) . . . 2_655 ?
O53 V20 O54 V15 141.0(3) . . . . ?
O53 V20 O54 K3 20.7(4) . . . . ?
O53 V20 O54 K10 -116.9(3) . . . 2_655 ?
O53 V20 O56 K4 178.1(11) . . . 2_655 ?
O53 V22 O52 V13 -143.0(3) . . . . ?
O53 V22 O52 K2 105.1(2) . . . 2_655 ?
O53 V22 O52 K3 -19.7(4) . . . . ?
O53 V22 O63 K2 -100.8(2) . . . 2_655 ?
O53 V22 O63 K9 -7.7(3) . . . 2_655 ?
O54 V15 O8 V9 -75.5(5) . . . . ?
O54 V15 O8 V16 44.1(8) . . . . ?
O54 V15 O20 K10 3.5(3) . . . 2_655 ?
O54 V15 O21 V9 142.8(3) . . . . ?
O54 V15 O21 K3 3.1(3) . . . . ?
O54 V20 O53 V22 -86.9(5) . . . . ?
O54 V20 O53 K9 98.4(3) . . . 2_655 ?
O54 V20 O56 K4 77.1(12) . . . 2_655 ?
O55 V21 O61 V17 111.7(3) . . . . ?
O55 V21 O61 K6 -104.7(3) . . . . ?
O55 V21 O62 V14 -111.8(3) . . . . ?
O55 V21 O62 K6 106.2(3) . . . . ?
O55 V21 O62 K8 -8.9(4) . . . 3_766 ?
O56 V20 O53 V22 165.6(5) . . . . ?
O56 V20 O53 K9 -9.1(3) . . . 2_655 ?
O56 V20 O54 V15 -112.1(3) . . . . ?
O56 V20 O54 K3 127.6(3) . . . . ?
O56 V20 O54 K10 -10.0(3) . . . 2_655 ?
O57 V17 O7 V16 -0.7(8) . . . . ?
O57 V17 O61 V21 -7.0(3) . . . . ?
O57 V17 O61 K6 -133.7(4) . . . . ?
O57 V20 O53 V22 59.1(5) . . . . ?
O57 V20 O53 K9 -115.6(3) . . . 2_655 ?
O57 V20 O54 V15 41.1(6) . . . . ?
O57 V20 O54 K3 -79.1(5) . . . . ?
O57 V20 O54 K10 143.2(4) . . . 2_655 ?
O57 V20 O56 K4 -87.5(12) . . . 2_655 ?
O57 V21 O61 V17 7.2(3) . . . . ?
O57 V21 O61 K6 150.7(3) . . . . ?
O57 V21 O62 V14 63.7(6) . . . . ?
O57 V21 O62 K6 -78.4(5) . . . . ?
O57 V21 O62 K8 166.6(4) . . . 3_766 ?
O58 V13 O2 V5 -65.7(5) . . . . ?
O58 V13 O2 K1 179.4(4) . . . 2_755 ?
O58 V13 O2 K3 73.6(5) . . . . ?
O58 V13 O15 K1 -179.18(18) . . . 2_755 ?
O58 V13 O15 K2 -84.5(2) . . . 2_655 ?
O58 V13 O15 K4 34.7(7) . . . 2_755 ?
O58 V13 O52 V22 -8.2(3) . . . . ?
O58 V13 O52 K2 104.5(2) . . . 2_655 ?
O58 V13 O52 K3 -149.8(2) . . . . ?
O58 V14 O24 V12 -60.8(5) . . . . ?
O58 V14 O41 K8 175.1(2) . . . 3_766 ?
O58 V14 O62 V21 -38.4(6) . . . . ?
O58 V14 O62 K6 88.6(5) . . . . ?
O58 V14 O62 K8 -160.8(3) . . . 3_766 ?
O58 V22 O52 V13 7.9(2) . . . . ?
O58 V22 O52 K2 -104.0(2) . . . 2_655 ?
O58 V22 O52 K3 131.2(4) . . . . ?
O58 V22 O53 V20 5.1(8) . . . . ?
O58 V22 O53 K9 -179.9(4) . . . 2_655 ?
O58 V22 O63 K2 83.8(2) . . . 2_655 ?
O58 V22 O63 K9 176.91(18) . . . 2_655 ?
O59 V19 O45 V4 -166.8(5) . . . . ?
O59 V19 O51 V23 109.8(3) . . . . ?
O59 V19 O51 K5 -121.2(4) . . . 3_766 ?
O59 V19 O51 K5 12.2(3) . . . . ?
O60 V2 O6 V8 8.9(2) . . . . ?
O60 V2 O6 K4 -103.4(3) . . . . ?
O60 V2 O6 K10 132.7(3) . . . . ?
O60 V2 O14 V18 10.8(8) . . . . ?
O60 V2 O14 K9 175.3(3) . . . . ?
O60 V2 O34 K4 82.3(2) . . . . ?
O60 V2 O34 K6 -97.4(3) . . . . ?
O60 V2 O34 K9 -178.04(17) . . . . ?
O60 V2 O50 V19 -1.4(2) . . . . ?
O60 V2 O50 V23 -116.2(5) . . . . ?
O60 V8 O6 V2 -9.1(3) . . . . ?
O60 V8 O6 K4 106.1(2) . . . . ?
O60 V8 O6 K10 -146.3(3) . . . . ?
O60 V8 O28 V6 -67.8(5) . . . . ?
O60 V8 O28 K1 -179.1(4) . . . . ?
O60 V8 O28 K10 69.1(5) . . . . ?
O60 V8 O32 K1 178.35(19) . . . . ?
O60 V8 O32 K2 41.8(7) . . . 1_655 ?
O60 V8 O32 K4 -84.9(2) . . . . ?
O60 V19 O45 V4 -61.0(5) . . . . ?
O60 V19 O51 V23 -37.3(6) . . . . ?
O60 V19 O51 K5 91.6(5) . . . 3_766 ?
O60 V19 O51 K5 -135.0(4) . . . . ?
O60 V19 O59 K5 146.9(2) . . . . ?
O61 V17 O7 V16 -84.3(5) . . . . ?
O61 V21 O62 V14 140.9(3) . . . . ?
O61 V21 O62 K6 -1.2(3) . . . . ?
O61 V21 O62 K8 -116.2(3) . . . 3_766 ?
O62 V14 O24 V12 85.9(5) . . . . ?
O62 V14 O41 K8 12.3(3) . . . 3_766 ?
O62 V21 O61 V17 -142.4(3) . . . . ?
O62 V21 O61 K6 1.2(3) . . . . ?
O63 V22 O52 V13 111.2(3) . . . . ?
O63 V22 O52 K2 -0.7(3) . . . 2_655 ?
O63 V22 O52 K3 -125.5(4) . . . . ?
O63 V22 O53 V20 -165.7(5) . . . . ?
O63 V22 O53 K9 9.3(3) . . . 2_655 ?
O64 V23 O47 V11 110.9(3) . . . . ?
O64 V23 O47 K5 -104.9(3) . . . 3_766 ?
O64 V23 O51 V19 -111.0(3) . . . . ?
O64 V23 O51 K5 -18.4(3) . . . . ?
O64 V23 O51 K5 107.0(3) . . . 3_766 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.062 0.149 0.079 85.5 21.2 ?
2 -0.062 0.851 0.921 85.5 20.5 ?
3 0.438 0.649 0.421 85.5 20.6 ?
4 0.562 0.351 0.579 85.5 21.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
