# Electronic Supplementary Material (ESI) for ChemComm.
# 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_v_ono_cn_k_crypt
_database_code_depnum_ccdc_archive 'CCDC 2075710'
loop_
_audit_author_name
_audit_author_address
'Yutaka Ishida'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C42 H50 N2 O2 V, C18 H36 K N2 O6, C4 H8 O'
_chemical_formula_sum            'C64 H94 K N4 O9 V'
_chemical_formula_weight         1153.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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                   13.0496(2)
_cell_length_b                   13.9185(2)
_cell_length_c                   20.5273(3)
_cell_angle_alpha                94.2910(10)
_cell_angle_beta                 106.0750(10)
_cell_angle_gamma                116.4360(10)
_cell_volume                     3121.80(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26811
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      76.3990
_cell_measurement_theta_min      3.6370
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47417
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.673
_diffrn_reflns_theta_min         3.644
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
#--------------------------------------------------------------------------
 1 ω -17.00 43.00 0.50 0.19 -- -38.95 19.00 30.00 120
 2 ω -20.00 43.00 0.50 0.19 -- -38.95 19.00 -90.00 126
 3 ω 8.00 34.00 0.50 0.19 -- -38.95 19.00-180.00 52
 4 ω -15.00 34.00 0.50 0.19 -- -38.95 19.00-120.00 98
 5 ω -37.00 42.00 0.50 0.19 -- -38.95 37.00 -60.00 158
 6 ω -9.00 16.00 0.50 0.19 -- 38.95 -19.00 90.00 50
 7 ω -45.00 -20.00 0.50 0.19 -- 38.95 -19.00 90.00 50
 8 ω 13.00 76.00 0.50 0.19 -- 38.95-118.00 129.00 126
 9 ω 77.00 102.00 0.50 0.19 -- 38.95-159.00 -23.00 50
 10 ω 51.00 119.00 0.50 0.19 -- 38.95-178.00 -90.00 136
 11 ω 37.00 104.00 0.50 0.74 -- 113.00-159.00 -23.00 134
 12 ω 90.00 123.00 0.50 0.74 -- 113.00-139.00 -42.76 66
 13 ω 82.00 108.00 0.50 0.74 -- 113.00-111.00 30.00 52
 14 ω 77.00 108.00 0.50 0.74 -- 113.00-111.00 90.00 62
 15 ω 74.00 108.00 0.50 0.74 -- 113.00-111.00 120.00 68
 16 ω 47.00 72.00 0.50 0.74 -- 113.00-118.00 129.00 50
 17 ω 42.00 75.00 0.50 0.74 -- 113.00 -61.00 60.00 66
 18 ω 78.00 105.00 0.50 0.74 -- 113.00 -94.00 0.00 54
 19 ω 79.00 105.00 0.50 0.74 -- 113.00 -94.00 -60.00 52
 20 ω 64.00 105.00 0.50 0.74 -- 113.00 -94.00-120.00 82
 21 ω 81.00 106.00 0.50 0.74 -- 113.00 -94.00-180.00 50
 22 ω 73.00 108.00 0.50 0.74 -- 113.00-111.00-180.00 70
 23 ω 49.00 103.00 0.50 0.74 -- 113.00 -94.00 -90.00 108
 24 ω 47.00 98.00 0.50 0.74 -- 113.00 -94.00 -30.00 102
 25 ω 43.00 80.00 0.50 0.74 -- 113.00-111.00 0.00 74
 26 ω 38.00 74.00 0.50 0.74 -- 113.00 -61.00 0.00 72
 27 ω 43.00 75.00 0.50 0.74 -- 113.00 -94.00 0.00 64
 28 ω 35.00 73.00 0.50 0.74 -- 113.00 -94.00 -60.00 76
 29 ω 38.00 74.00 0.50 0.74 -- 113.00 -61.00 -90.00 72
 30 ω 33.00 108.00 0.50 0.74 -- 113.00-111.00-150.00 150
 31 ω 39.00 73.00 0.50 0.74 -- 113.00 -61.00-150.00 68
 32 ω 35.00 67.00 0.50 0.74 -- 113.00-111.00-180.00 64
 33 ω 36.00 65.00 0.50 0.74 -- 113.00 -94.00-180.00 58
 34 ω 41.00 75.00 0.50 0.74 -- 113.00 -61.00-180.00 68
 35 ω 33.00 158.00 0.50 0.74 -- 113.00 15.00 -60.00 250
 36 ω 138.00 175.00 0.50 0.74 -- 113.00 61.00 -90.00 74
 37 ω 142.00 167.00 0.50 0.74 -- 113.00 111.00 -90.00 50
 38 ω 137.00 177.00 0.50 0.74 -- 113.00 111.00-180.00 80
 39 ω 109.00 134.00 0.50 0.74 -- 113.00 111.00 -90.00 50
 40 ω 104.00 129.00 0.50 0.74 -- 113.00 118.00-144.00 50
 41 ω 90.00 117.00 0.50 0.74 -- 113.00 61.00 -90.00 54
 42 ω 144.00 177.00 0.50 0.74 -- 113.00 15.00 30.00 66
 43 ω 130.00 178.00 0.50 0.74 -- 113.00 61.00 120.00 96
 44 ω 146.00 178.00 0.50 0.74 -- 113.00 61.00 150.00 64
 45 ω 95.00 121.00 0.50 0.74 -- 113.00 111.00 120.00 52
 46 ω 87.00 178.00 0.50 0.74 -- 113.00 111.00 150.00 182
 47 ω 88.00 114.00 0.50 0.74 -- 113.00 159.00 8.00 52
 48 ω 108.00 134.00 0.50 0.74 -- 113.00 178.00 -60.00 52
 49 ω 57.00 84.00 0.50 0.19 -- 38.95 159.00 8.00 54
 50 ω 47.00 116.00 0.50 0.74 -- 113.00 178.00 -30.00 138
 51 ω 55.00 95.00 0.50 0.74 -- 113.00 178.00 -60.00 80
 52 ω 85.00 121.00 0.50 0.74 -- 113.00 61.00 120.00 72
 53 ω 36.00 138.00 0.50 0.74 -- 113.00 15.00 30.00 204
 54 ω 36.00 106.00 0.50 0.74 -- 113.00-111.00 150.00 140
 55 ω 33.00 64.00 0.50 0.74 -- 113.00-111.00 120.00 62
 56 ω 33.00 71.00 0.50 0.74 -- 113.00-111.00 90.00 76
 57 ω -79.00 -44.00 0.50 0.19 -- -38.95 118.00-144.00 70
 58 ω -72.00 -47.00 0.50 0.74 -- -102.00 141.00-101.84 50
 59 ω -91.00 -65.00 0.50 0.74 -- -102.00 159.00 8.00 52
 60 ω -110.00 -84.00 0.50 0.19 -- -38.95 159.00 8.00 52
 61 ω -107.00 -82.00 0.50 0.74 -- -102.00 102.00-115.20 50
 62 ω -108.00 -80.00 0.50 0.74 -- -102.00 118.00-144.00 56
 63 ω -124.00 -86.00 0.50 0.74 -- -102.00 141.00-101.84 76
 64 ω -108.00 -82.00 0.50 0.74 -- -102.00 111.00 150.00 52
 65 ω -172.00 -65.00 0.50 0.74 -- -102.00 -30.00 0.00 214
 66 ω -113.00 -14.00 0.50 0.19 -- -38.95 -57.00 -30.00 198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0233468000
_diffrn_orient_matrix_UB_12      -0.0145352000
_diffrn_orient_matrix_UB_13      -0.0787980000
_diffrn_orient_matrix_UB_21      0.1121383000
_diffrn_orient_matrix_UB_22      -0.0165450000
_diffrn_orient_matrix_UB_23      0.0105531000
_diffrn_orient_matrix_UB_31      -0.0815326000
_diffrn_orient_matrix_UB_32      -0.1250978000
_diffrn_orient_matrix_UB_33      -0.0110014000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12092
_reflns_number_total             12949
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.041
_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)+(0.0555P)²+1.2315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1081
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.60049(2) 0.74246(2) 0.27172(2) 0.02518(7) Uani 1 1 d . . . . .
O1 O 0.51184(11) 0.59020(8) 0.26524(5) 0.0296(2) Uani 1 1 d . . . . .
O2 O 0.72423(10) 0.80193(9) 0.23441(5) 0.0282(2) Uani 1 1 d . . . . .
N1 N 0.3983(2) 0.78073(19) 0.16718(12) 0.0671(6) Uani 1 1 d . . . . .
N2 N 0.65462(11) 0.83327(10) 0.36111(6) 0.0247(2) Uani 1 1 d . . . . .
C1 C 0.47291(15) 0.76739(13) 0.20885(9) 0.0328(3) Uani 1 1 d . . . . .
C2 C 0.47518(13) 0.50415(12) 0.29483(8) 0.0247(3) Uani 1 1 d . . . . .
C3 C 0.40921(13) 0.39379(12) 0.25363(8) 0.0256(3) Uani 1 1 d . . . . .
C4 C 0.37872(14) 0.30815(12) 0.28850(8) 0.0279(3) Uani 1 1 d . . . . .
H4 H 0.338437 0.234637 0.261700 0.033 Uiso 1 1 calc R U . . .
C5 C 0.40372(16) 0.32404(13) 0.35980(9) 0.0318(3) Uani 1 1 d . . . . .
C6 C 0.46144(15) 0.43183(13) 0.39778(8) 0.0313(3) Uani 1 1 d . . . . .
H6 H 0.477583 0.445025 0.446576 0.038 Uiso 1 1 calc R U . . .
C7 C 0.49653(14) 0.52127(12) 0.36697(8) 0.0265(3) Uani 1 1 d . . . . .
C8 C 0.36727(14) 0.36856(12) 0.17376(8) 0.0275(3) Uani 1 1 d . . . . .
C9 C 0.29204(16) 0.42529(13) 0.14543(8) 0.0331(3) Uani 1 1 d . . . . .
H9A H 0.342563 0.505226 0.163615 0.050 Uiso 1 1 calc R U . . .
H9B H 0.220762 0.398371 0.160199 0.050 Uiso 1 1 calc R U . . .
H9C H 0.264890 0.408384 0.094428 0.050 Uiso 1 1 calc R U . . .
C10 C 0.28492(16) 0.24409(13) 0.14166(8) 0.0333(3) Uani 1 1 d . . . . .
H10A H 0.330801 0.205323 0.157364 0.050 Uiso 1 1 calc R U . . .
H10B H 0.257875 0.231091 0.090742 0.050 Uiso 1 1 calc R U . . .
H10C H 0.213640 0.216617 0.156445 0.050 Uiso 1 1 calc R U . . .
C11 C 0.47741(15) 0.40717(14) 0.14985(8) 0.0334(3) Uani 1 1 d . . . . .
H11A H 0.522115 0.367708 0.166358 0.050 Uiso 1 1 calc R U . . .
H11B H 0.531277 0.486571 0.169012 0.050 Uiso 1 1 calc R U . . .
H11C H 0.449432 0.391961 0.098850 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3629(2) 0.22787(14) 0.39382(10) 0.0461(5) Uani 1 1 d . . . . .
H12A H 0.404094 0.254030 0.444422 0.069 Uiso 1 1 calc R U . . .
H12B H 0.383621 0.173894 0.376382 0.069 Uiso 1 1 calc R U . . .
H12C H 0.274377 0.193200 0.382770 0.069 Uiso 1 1 calc R U . . .
C13 C 0.55411(14) 0.63618(12) 0.41167(8) 0.0275(3) Uani 1 1 d . . . . .
H13A H 0.512690 0.675580 0.388476 0.033 Uiso 1 1 calc R U . . .
H13B H 0.541780 0.630640 0.456999 0.033 Uiso 1 1 calc R U . . .
C14 C 0.73529(14) 0.79560(11) 0.39706(7) 0.0241(3) Uani 1 1 d . . . . .
C15 C 0.68935(14) 0.70213(12) 0.42439(7) 0.0254(3) Uani 1 1 d . . . . .
C16 C 0.76926(15) 0.66830(12) 0.46197(8) 0.0275(3) Uani 1 1 d . . . . .
H16 H 0.737698 0.605242 0.480627 0.033 Uiso 1 1 calc R U . . .
C17 C 0.89346(15) 0.72389(12) 0.47295(7) 0.0269(3) Uani 1 1 d . . . . .
C18 C 0.93614(14) 0.81293(12) 0.44172(8) 0.0259(3) Uani 1 1 d . . . . .
H18 H 1.020224 0.850401 0.447149 0.031 Uiso 1 1 calc R U . . .
C19 C 0.85906(14) 0.84843(11) 0.40284(7) 0.0241(3) Uani 1 1 d . . . . .
C20 C 0.98315(16) 0.69106(13) 0.51727(8) 0.0324(3) Uani 1 1 d . . . . .
C21 C 0.91719(19) 0.58404(14) 0.53944(10) 0.0422(4) Uani 1 1 d . . . . .
H21A H 0.863001 0.523766 0.497957 0.063 Uiso 1 1 calc R U . . .
H21B H 0.868975 0.593055 0.566054 0.063 Uiso 1 1 calc R U . . .
H21C H 0.977370 0.566777 0.568511 0.063 Uiso 1 1 calc R U . . .
C22 C 1.07059(18) 0.78465(14) 0.58280(9) 0.0390(4) Uani 1 1 d . . . . .
H22A H 1.120005 0.851224 0.569128 0.058 Uiso 1 1 calc R U . . .
H22B H 1.124240 0.762385 0.613450 0.058 Uiso 1 1 calc R U . . .
H22C H 1.023151 0.799882 0.607524 0.058 Uiso 1 1 calc R U . . .
C23 C 1.05850(17) 0.67442(15) 0.47651(10) 0.0390(4) Uani 1 1 d . . . . .
H23A H 1.003990 0.614301 0.434974 0.058 Uiso 1 1 calc R U . . .
H23B H 1.116993 0.655826 0.506058 0.058 Uiso 1 1 calc R U . . .
H23C H 1.102697 0.742481 0.462428 0.058 Uiso 1 1 calc R U . . .
C24 C 0.64508(13) 0.91403(11) 0.39896(8) 0.0245(3) Uani 1 1 d . . . . .
C25 C 0.57090(14) 0.95722(13) 0.36539(8) 0.0291(3) Uani 1 1 d . . . . .
H25 H 0.526011 0.930054 0.316842 0.035 Uiso 1 1 calc R U . . .
C26 C 0.56316(15) 1.03936(13) 0.40302(9) 0.0326(3) Uani 1 1 d . . . . .
H26 H 0.512624 1.067283 0.379235 0.039 Uiso 1 1 calc R U . . .
C27 C 0.62667(15) 1.08249(13) 0.47435(9) 0.0329(3) Uani 1 1 d . . . . .
C28 C 0.69752(15) 1.03766(13) 0.50725(9) 0.0324(3) Uani 1 1 d . . . . .
H28 H 0.740502 1.063913 0.556027 0.039 Uiso 1 1 calc R U . . .
C29 C 0.70748(14) 0.95549(12) 0.47098(8) 0.0282(3) Uani 1 1 d . . . . .
H29 H 0.757133 0.927135 0.495287 0.034 Uiso 1 1 calc R U . . .
C30 C 0.61763(18) 1.17246(15) 0.51417(11) 0.0413(4) Uani 1 1 d . . . . .
H30A H 0.533827 1.144550 0.513553 0.062 Uiso 1 1 calc R U . . .
H30B H 0.639727 1.235574 0.492348 0.062 Uiso 1 1 calc R U . . .
H30C H 0.673487 1.195629 0.562457 0.062 Uiso 1 1 calc R U . . .
C31 C 0.90835(13) 0.94129(11) 0.36688(7) 0.0245(3) Uani 1 1 d . . . . .
H31A H 0.983992 1.003697 0.400870 0.029 Uiso 1 1 calc R U . . .
H31B H 0.847977 0.967108 0.351639 0.029 Uiso 1 1 calc R U . . .
C32 C 0.84172(13) 0.84268(11) 0.24042(8) 0.0237(3) Uani 1 1 d . . . . .
C33 C 0.87130(14) 0.82310(12) 0.18088(8) 0.0265(3) Uani 1 1 d . . . . .
C34 C 0.99432(15) 0.86626(12) 0.18897(8) 0.0293(3) Uani 1 1 d . . . . .
H34 H 1.014791 0.854168 0.149308 0.035 Uiso 1 1 calc R U . . .
C35 C 1.08877(14) 0.92629(12) 0.25241(9) 0.0303(3) Uani 1 1 d . . . . .
C36 C 1.05720(14) 0.94783(12) 0.30903(8) 0.0278(3) Uani 1 1 d . . . . .
H36 H 1.120214 0.990432 0.352432 0.033 Uiso 1 1 calc R U . . .
C37 C 0.93604(13) 0.90892(11) 0.30419(8) 0.0242(3) Uani 1 1 d . . . . .
C38 C 0.77120(15) 0.75566(13) 0.10977(8) 0.0296(3) Uani 1 1 d . . . . .
C39 C 0.69121(17) 0.80936(15) 0.08516(9) 0.0370(4) Uani 1 1 d . . . . .
H39A H 0.651511 0.812207 0.118842 0.056 Uiso 1 1 calc R U . . .
H39B H 0.628886 0.765762 0.039545 0.056 Uiso 1 1 calc R U . . .
H39C H 0.742243 0.884356 0.081415 0.056 Uiso 1 1 calc R U . . .
C40 C 0.82474(18) 0.74715(17) 0.05320(9) 0.0413(4) Uani 1 1 d . . . . .
H40A H 0.873553 0.821051 0.047045 0.062 Uiso 1 1 calc R U . . .
H40B H 0.758249 0.701696 0.009210 0.062 Uiso 1 1 calc R U . . .
H40C H 0.876625 0.713261 0.067209 0.062 Uiso 1 1 calc R U . . .
C41 C 0.69108(18) 0.63767(14) 0.11441(9) 0.0391(4) Uani 1 1 d . . . . .
H41A H 0.741080 0.601651 0.126847 0.059 Uiso 1 1 calc R U . . .
H41B H 0.626030 0.596287 0.069263 0.059 Uiso 1 1 calc R U . . .
H41C H 0.654887 0.639619 0.150101 0.059 Uiso 1 1 calc R U . . .
C42 C 1.22011(16) 0.96605(15) 0.25802(10) 0.0395(4) Uani 1 1 d . . . . .
H42A H 1.225045 0.908903 0.230224 0.059 Uiso 1 1 calc R U . . .
H42B H 1.270476 0.981550 0.306874 0.059 Uiso 1 1 calc R U . . .
H42C H 1.249798 1.033410 0.240611 0.059 Uiso 1 1 calc R U . . .
K1 K 0.85311(3) 0.36196(3) 0.20215(2) 0.02873(8) Uani 1 1 d . . . . .
O3 O 0.68021(12) 0.25086(11) 0.06573(6) 0.0400(3) Uani 1 1 d . . . . .
O4 O 0.86662(13) 0.47192(11) 0.09238(7) 0.0425(3) Uani 1 1 d . . . . .
O5 O 0.67607(11) 0.32706(9) 0.26534(6) 0.0326(2) Uani 1 1 d . . . . .
O6 O 0.88656(10) 0.53683(9) 0.29774(6) 0.0308(2) Uani 1 1 d . . . . .
O7 O 0.89552(11) 0.18686(10) 0.23541(7) 0.0352(3) Uani 1 1 d . . . . .
O8 O 1.09310(11) 0.39411(10) 0.24791(7) 0.0405(3) Uani 1 1 d . . . . .
N3 N 0.63769(13) 0.13129(11) 0.17776(8) 0.0340(3) Uani 1 1 d . . . . .
N4 N 1.06883(14) 0.58946(12) 0.22718(9) 0.0388(3) Uani 1 1 d . . . . .
C43 C 0.57830(17) 0.08578(14) 0.10229(10) 0.0416(4) Uani 1 1 d . . . . .
H43A H 0.496832 0.021677 0.092969 0.050 Uiso 1 1 calc R U . . .
H43B H 0.627119 0.058888 0.085468 0.050 Uiso 1 1 calc R U . . .
C44 C 0.56333(17) 0.16728(16) 0.06166(10) 0.0428(4) Uani 1 1 d . . . . .
H44A H 0.512354 0.129153 0.012383 0.051 Uiso 1 1 calc R U . . .
H44B H 0.522025 0.200707 0.081060 0.051 Uiso 1 1 calc R U . . .
C45 C 0.6708(2) 0.32497(18) 0.02263(10) 0.0487(5) Uani 1 1 d . . . . .
H45A H 0.634689 0.365956 0.040149 0.058 Uiso 1 1 calc R U . . .
H45B H 0.617257 0.282951 -0.025702 0.058 Uiso 1 1 calc R U . . .
C46 C 0.7950(2) 0.40363(17) 0.02378(10) 0.0477(5) Uani 1 1 d . . . . .
H46A H 0.834162 0.362439 0.010366 0.057 Uiso 1 1 calc R U . . .
H46B H 0.789043 0.449773 -0.009981 0.057 Uiso 1 1 calc R U . . .
C47 C 0.9881(2) 0.54745(16) 0.09754(11) 0.0486(5) Uani 1 1 d . . . . .
H47A H 0.986442 0.582887 0.057484 0.058 Uiso 1 1 calc R U . . .
H47B H 1.034704 0.507650 0.096770 0.058 Uiso 1 1 calc R U . . .
C48 C 1.0489(2) 0.63407(15) 0.16486(11) 0.0484(5) Uani 1 1 d . . . . .
H48A H 1.128453 0.692354 0.165329 0.058 Uiso 1 1 calc R U . . .
H48B H 0.997435 0.668533 0.166749 0.058 Uiso 1 1 calc R U . . .
C49 C 0.55040(16) 0.13727(14) 0.20802(10) 0.0391(4) Uani 1 1 d . . . . .
H49A H 0.499235 0.063606 0.214831 0.047 Uiso 1 1 calc R U . . .
H49B H 0.495903 0.156977 0.174753 0.047 Uiso 1 1 calc R U . . .
C50 C 0.61129(16) 0.22029(14) 0.27681(10) 0.0371(4) Uani 1 1 d . . . . .
H50A H 0.549138 0.217481 0.296561 0.044 Uiso 1 1 calc R U . . .
H50B H 0.668295 0.203207 0.310244 0.044 Uiso 1 1 calc R U . . .
C51 C 0.71518(15) 0.41290(15) 0.32395(9) 0.0355(4) Uani 1 1 d . . . . .
H51A H 0.773119 0.407840 0.364611 0.043 Uiso 1 1 calc R U . . .
H51B H 0.644144 0.405395 0.336194 0.043 Uiso 1 1 calc R U . . .
C52 C 0.77572(15) 0.52155(14) 0.30591(9) 0.0343(3) Uani 1 1 d . . . . .
H52A H 0.721144 0.523278 0.262106 0.041 Uiso 1 1 calc R U . . .
H52B H 0.793205 0.581647 0.343389 0.041 Uiso 1 1 calc R U . . .
C53 C 0.95413(17) 0.64381(13) 0.28689(9) 0.0354(4) Uani 1 1 d . . . . .
H53A H 0.965558 0.700820 0.324243 0.043 Uiso 1 1 calc R U . . .
H53B H 0.909120 0.650863 0.241643 0.043 Uiso 1 1 calc R U . . .
C54 C 1.07628(17) 0.65978(14) 0.28737(10) 0.0399(4) Uani 1 1 d . . . . .
H54A H 1.128640 0.737937 0.288154 0.048 Uiso 1 1 calc R U . . .
H54B H 1.115888 0.643934 0.330609 0.048 Uiso 1 1 calc R U . . .
C55 C 0.68486(17) 0.06163(14) 0.21095(11) 0.0400(4) Uani 1 1 d . . . . .
H55A H 0.621776 -0.016744 0.191556 0.048 Uiso 1 1 calc R U . . .
H55B H 0.699929 0.078351 0.261513 0.048 Uiso 1 1 calc R U . . .
C56 C 0.80085(18) 0.07783(14) 0.20071(11) 0.0399(4) Uani 1 1 d . . . . .
H56A H 0.823505 0.023967 0.219798 0.048 Uiso 1 1 calc R U . . .
H56B H 0.788627 0.065685 0.150376 0.048 Uiso 1 1 calc R U . . .
C57 C 1.01157(17) 0.20119(16) 0.23861(10) 0.0406(4) Uani 1 1 d . . . . .
H57A H 1.015238 0.193382 0.191097 0.049 Uiso 1 1 calc R U . . .
H57B H 1.025581 0.144321 0.259502 0.049 Uiso 1 1 calc R U . . .
C58 C 1.10716(17) 0.31332(17) 0.28193(11) 0.0431(4) Uani 1 1 d . . . . .
H58A H 1.099290 0.322963 0.328258 0.052 Uiso 1 1 calc R U . . .
H58B H 1.189200 0.321957 0.288754 0.052 Uiso 1 1 calc R U . . .
C59 C 1.18712(17) 0.50264(17) 0.28615(13) 0.0494(5) Uani 1 1 d . . . . .
H59A H 1.267824 0.506210 0.298207 0.059 Uiso 1 1 calc R U . . .
H59B H 1.175105 0.521395 0.329939 0.059 Uiso 1 1 calc R U . . .
C60 C 1.18232(18) 0.58285(16) 0.24219(13) 0.0515(5) Uani 1 1 d . . . . .
H60A H 1.252655 0.656869 0.266455 0.062 Uiso 1 1 calc R U . . .
H60B H 1.190246 0.560783 0.197634 0.062 Uiso 1 1 calc R U . . .
O9 O 0.10170(14) 0.77560(12) 0.02867(9) 0.0546(4) Uani 1 1 d . . . . .
C61 C 0.2161(2) 0.87041(19) 0.05846(13) 0.0565(5) Uani 1 1 d . . . . .
H61A H 0.275691 0.864557 0.039627 0.068 Uiso 1 1 calc R U . . .
H61B H 0.246742 0.880424 0.109673 0.068 Uiso 1 1 calc R U . . .
C62 C 0.1982(3) 0.9647(2) 0.04018(16) 0.0806(9) Uani 1 1 d . . . . .
H62A H 0.269395 1.019699 0.030512 0.097 Uiso 1 1 calc R U . . .
H62B H 0.186131 1.001175 0.078438 0.097 Uiso 1 1 calc R U . . .
C63 C 0.0831(2) 0.91227(18) -0.02552(12) 0.0515(5) Uani 1 1 d . . . . .
H63A H 0.017165 0.923261 -0.017618 0.062 Uiso 1 1 calc R U . . .
H63B H 0.100682 0.942535 -0.065667 0.062 Uiso 1 1 calc R U . . .
C64 C 0.0503(2) 0.79236(18) -0.03641(12) 0.0539(5) Uani 1 1 d . . . . .
H64A H -0.039427 0.744797 -0.054269 0.065 Uiso 1 1 calc R U . . .
H64B H 0.083500 0.774245 -0.070527 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O1 1.8806(11) . ?
V1 O2 1.8625(11) . ?
V1 N2 1.8983(12) . ?
V1 C1 1.9873(17) . ?
V1 C14 2.5122(14) . ?
O1 C2 1.3386(18) . ?
O2 C32 1.3409(18) . ?
N1 C1 1.199(3) . ?
N2 C14 1.4305(19) . ?
N2 C24 1.3893(19) . ?
C2 C3 1.429(2) . ?
C2 C7 1.409(2) . ?
C3 C4 1.398(2) . ?
C3 C8 1.535(2) . ?
C4 C5 1.386(2) . ?
C5 C6 1.385(2) . ?
C5 C12 1.508(2) . ?
C6 C7 1.389(2) . ?
C7 C13 1.514(2) . ?
C8 C9 1.539(2) . ?
C8 C10 1.539(2) . ?
C8 C11 1.529(2) . ?
C13 C15 1.514(2) . ?
C14 C15 1.403(2) . ?
C14 C19 1.410(2) . ?
C15 C16 1.397(2) . ?
C16 C17 1.390(2) . ?
C17 C18 1.400(2) . ?
C17 C20 1.535(2) . ?
C18 C19 1.396(2) . ?
C19 C31 1.515(2) . ?
C20 C21 1.531(2) . ?
C20 C22 1.540(2) . ?
C20 C23 1.533(3) . ?
C24 C25 1.409(2) . ?
C24 C29 1.403(2) . ?
C25 C26 1.388(2) . ?
C26 C27 1.394(2) . ?
C27 C28 1.390(2) . ?
C27 C30 1.511(2) . ?
C28 C29 1.392(2) . ?
C31 C37 1.518(2) . ?
C32 C33 1.422(2) . ?
C32 C37 1.413(2) . ?
C33 C34 1.394(2) . ?
C33 C38 1.538(2) . ?
C34 C35 1.394(2) . ?
C35 C36 1.391(2) . ?
C35 C42 1.514(2) . ?
C36 C37 1.395(2) . ?
C38 C39 1.537(2) . ?
C38 C40 1.534(2) . ?
C38 C41 1.533(2) . ?
K1 O3 2.8408(13) . ?
K1 O4 2.8188(13) . ?
K1 O5 2.8304(12) . ?
K1 O6 2.7982(11) . ?
K1 O7 2.8201(12) . ?
K1 O8 2.8198(13) . ?
K1 N3 3.0668(14) . ?
K1 N4 3.0387(15) . ?
O3 C44 1.422(2) . ?
O3 C45 1.432(2) . ?
O4 C46 1.428(2) . ?
O4 C47 1.427(3) . ?
O5 C50 1.422(2) . ?
O5 C51 1.4272(19) . ?
O6 C52 1.4253(19) . ?
O6 C53 1.426(2) . ?
O7 C56 1.421(2) . ?
O7 C57 1.418(2) . ?
O8 C58 1.420(2) . ?
O8 C59 1.429(2) . ?
N3 C43 1.467(2) . ?
N3 C49 1.469(2) . ?
N3 C55 1.477(2) . ?
N4 C48 1.472(3) . ?
N4 C54 1.470(2) . ?
N4 C60 1.473(3) . ?
C43 C44 1.506(3) . ?
C45 C46 1.490(3) . ?
C47 C48 1.512(3) . ?
C49 C50 1.509(3) . ?
C51 C52 1.493(3) . ?
C53 C54 1.505(3) . ?
C55 C56 1.505(3) . ?
C57 C58 1.492(3) . ?
C59 C60 1.499(3) . ?
O9 C61 1.401(3) . ?
O9 C64 1.407(3) . ?
C61 C62 1.488(4) . ?
C62 C63 1.537(4) . ?
C63 C64 1.508(3) . ?

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 N2 114.93(5) . . ?
O1 V1 C1 100.88(6) . . ?
O1 V1 C14 97.29(5) . . ?
O2 V1 O1 122.26(5) . . ?
O2 V1 N2 108.12(5) . . ?
O2 V1 C1 101.29(6) . . ?
O2 V1 C14 97.27(5) . . ?
N2 V1 C1 107.04(6) . . ?
N2 V1 C14 34.42(5) . . ?
C1 V1 C14 141.30(6) . . ?
C2 O1 V1 151.10(10) . . ?
C32 O2 V1 150.45(10) . . ?
C14 N2 V1 96.99(9) . . ?
C24 N2 V1 144.93(10) . . ?
C24 N2 C14 118.07(12) . . ?
N1 C1 V1 175.46(19) . . ?
O1 C2 C3 120.77(13) . . ?
O1 C2 C7 120.28(13) . . ?
C7 C2 C3 118.89(13) . . ?
C2 C3 C8 121.90(13) . . ?
C4 C3 C2 117.54(13) . . ?
C4 C3 C8 120.50(13) . . ?
C5 C4 C3 123.94(14) . . ?
C4 C5 C12 121.34(14) . . ?
C6 C5 C4 117.08(14) . . ?
C6 C5 C12 121.48(15) . . ?
C5 C6 C7 122.26(15) . . ?
C2 C7 C13 120.98(13) . . ?
C6 C7 C2 120.07(14) . . ?
C6 C7 C13 118.93(13) . . ?
C3 C8 C9 109.80(13) . . ?
C3 C8 C10 111.58(13) . . ?
C9 C8 C10 107.12(13) . . ?
C11 C8 C3 110.35(12) . . ?
C11 C8 C9 110.43(13) . . ?
C11 C8 C10 107.49(13) . . ?
C15 C13 C7 112.39(13) . . ?
N2 C14 V1 48.59(6) . . ?
C15 C14 V1 106.76(9) . . ?
C15 C14 N2 119.49(14) . . ?
C15 C14 C19 119.61(13) . . ?
C19 C14 V1 110.25(10) . . ?
C19 C14 N2 120.85(13) . . ?
C14 C15 C13 120.65(14) . . ?
C16 C15 C13 120.00(13) . . ?
C16 C15 C14 119.33(14) . . ?
C17 C16 C15 122.13(14) . . ?
C16 C17 C18 117.56(14) . . ?
C16 C17 C20 122.59(14) . . ?
C18 C17 C20 119.84(14) . . ?
C19 C18 C17 122.10(14) . . ?
C14 C19 C31 121.01(13) . . ?
C18 C19 C14 118.94(13) . . ?
C18 C19 C31 120.05(14) . . ?
C17 C20 C22 108.54(13) . . ?
C21 C20 C17 111.86(15) . . ?
C21 C20 C22 109.11(14) . . ?
C21 C20 C23 108.06(14) . . ?
C23 C20 C17 110.57(13) . . ?
C23 C20 C22 108.65(15) . . ?
N2 C24 C25 120.26(13) . . ?
N2 C24 C29 122.19(13) . . ?
C29 C24 C25 117.56(14) . . ?
C26 C25 C24 120.23(15) . . ?
C25 C26 C27 122.57(15) . . ?
C26 C27 C30 121.69(16) . . ?
C28 C27 C26 116.74(15) . . ?
C28 C27 C30 121.56(16) . . ?
C27 C28 C29 122.08(15) . . ?
C28 C29 C24 120.80(14) . . ?
C19 C31 C37 113.68(11) . . ?
O2 C32 C33 119.36(13) . . ?
O2 C32 C37 120.79(13) . . ?
C37 C32 C33 119.78(14) . . ?
C32 C33 C38 121.32(14) . . ?
C34 C33 C32 117.92(14) . . ?
C34 C33 C38 120.76(14) . . ?
C33 C34 C35 123.23(15) . . ?
C34 C35 C42 120.30(15) . . ?
C36 C35 C34 117.49(15) . . ?
C36 C35 C42 122.21(15) . . ?
C35 C36 C37 122.15(14) . . ?
C32 C37 C31 121.36(13) . . ?
C36 C37 C31 119.36(13) . . ?
C36 C37 C32 119.26(14) . . ?
C39 C38 C33 110.80(13) . . ?
C40 C38 C33 112.02(14) . . ?
C40 C38 C39 107.17(14) . . ?
C41 C38 C33 110.24(13) . . ?
C41 C38 C39 109.48(14) . . ?
C41 C38 C40 107.00(14) . . ?
O3 K1 N3 60.23(4) . . ?
O3 K1 N4 120.19(4) . . ?
O4 K1 O3 60.09(4) . . ?
O4 K1 O5 121.74(4) . . ?
O4 K1 O7 134.12(4) . . ?
O4 K1 O8 98.49(4) . . ?
O4 K1 N3 120.04(4) . . ?
O4 K1 N4 60.45(4) . . ?
O5 K1 O3 94.85(4) . . ?
O5 K1 N3 58.95(4) . . ?
O5 K1 N4 121.40(4) . . ?
O6 K1 O3 130.83(4) . . ?
O6 K1 O4 95.42(4) . . ?
O6 K1 O5 60.62(3) . . ?
O6 K1 O7 125.89(4) . . ?
O6 K1 O8 98.99(4) . . ?
O6 K1 N3 119.33(4) . . ?
O6 K1 N4 60.95(4) . . ?
O7 K1 O3 97.43(4) . . ?
O7 K1 O5 97.90(4) . . ?
O7 K1 N3 59.81(4) . . ?
O7 K1 N4 119.45(4) . . ?
O8 K1 O3 124.75(4) . . ?
O8 K1 O5 134.86(4) . . ?
O8 K1 O7 59.93(4) . . ?
O8 K1 N3 119.56(4) . . ?
O8 K1 N4 59.71(4) . . ?
N4 K1 N3 179.26(4) . . ?
C44 O3 K1 115.94(10) . . ?
C44 O3 C45 111.60(15) . . ?
C45 O3 K1 112.80(11) . . ?
C46 O4 K1 115.79(10) . . ?
C47 O4 K1 114.00(12) . . ?
C47 O4 C46 111.81(15) . . ?
C50 O5 K1 117.78(10) . . ?
C50 O5 C51 112.46(13) . . ?
C51 O5 K1 114.18(9) . . ?
C52 O6 K1 112.95(9) . . ?
C52 O6 C53 111.33(13) . . ?
C53 O6 K1 115.17(9) . . ?
C56 O7 K1 117.54(10) . . ?
C57 O7 K1 115.10(10) . . ?
C57 O7 C56 111.80(13) . . ?
C58 O8 K1 114.51(10) . . ?
C58 O8 C59 110.93(15) . . ?
C59 O8 K1 116.10(11) . . ?
C43 N3 K1 107.83(10) . . ?
C43 N3 C49 110.10(14) . . ?
C43 N3 C55 110.23(14) . . ?
C49 N3 K1 110.50(9) . . ?
C49 N3 C55 109.47(14) . . ?
C55 N3 K1 108.68(10) . . ?
C48 N4 K1 109.29(12) . . ?
C48 N4 C60 109.77(16) . . ?
C54 N4 K1 107.41(10) . . ?
C54 N4 C48 110.32(15) . . ?
C54 N4 C60 109.86(16) . . ?
C60 N4 K1 110.17(10) . . ?
N3 C43 C44 113.76(14) . . ?
O3 C44 C43 109.23(15) . . ?
O3 C45 C46 108.98(17) . . ?
O4 C46 C45 108.96(16) . . ?
O4 C47 C48 108.93(16) . . ?
N4 C48 C47 113.10(15) . . ?
N3 C49 C50 113.12(14) . . ?
O5 C50 C49 108.49(14) . . ?
O5 C51 C52 108.80(14) . . ?
O6 C52 C51 108.85(14) . . ?
O6 C53 C54 108.71(14) . . ?
N4 C54 C53 113.60(15) . . ?
N3 C55 C56 113.46(15) . . ?
O7 C56 C55 109.13(14) . . ?
O7 C57 C58 108.72(15) . . ?
O8 C58 C57 109.33(15) . . ?
O8 C59 C60 108.80(18) . . ?
N4 C60 C59 113.17(16) . . ?
C61 O9 C64 104.21(16) . . ?
O9 C61 C62 106.5(2) . . ?
C61 C62 C63 104.43(19) . . ?
C64 C63 C62 101.76(19) . . ?
O9 C64 C63 107.01(18) . . ?

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 O1 C2 C3 -172.06(16) . . . . ?
V1 O1 C2 C7 10.8(3) . . . . ?
V1 O2 C32 C33 146.23(16) . . . . ?
V1 O2 C32 C37 -36.8(3) . . . . ?
V1 N2 C14 C15 -86.73(13) . . . . ?
V1 N2 C14 C19 90.62(13) . . . . ?
V1 N2 C24 C25 -2.0(3) . . . . ?
V1 N2 C24 C29 177.92(13) . . . . ?
V1 C14 C15 C13 -46.97(15) . . . . ?
V1 C14 C15 C16 131.22(12) . . . . ?
V1 C14 C19 C18 -130.51(11) . . . . ?
V1 C14 C19 C31 48.67(15) . . . . ?
O1 V1 O2 C32 -87.9(2) . . . . ?
O1 V1 N2 C14 64.48(10) . . . . ?
O1 V1 N2 C24 -116.14(18) . . . . ?
O1 C2 C3 C4 177.19(14) . . . . ?
O1 C2 C3 C8 -5.7(2) . . . . ?
O1 C2 C7 C6 -178.16(15) . . . . ?
O1 C2 C7 C13 3.7(2) . . . . ?
O2 V1 O1 C2 119.8(2) . . . . ?
O2 V1 N2 C14 -76.00(9) . . . . ?
O2 V1 N2 C24 103.38(18) . . . . ?
O2 C32 C33 C34 -179.76(13) . . . . ?
O2 C32 C33 C38 -0.3(2) . . . . ?
O2 C32 C37 C31 -3.2(2) . . . . ?
O2 C32 C37 C36 178.54(13) . . . . ?
N2 V1 O1 C2 -14.6(2) . . . . ?
N2 V1 O2 C32 49.1(2) . . . . ?
N2 C14 C15 C13 4.5(2) . . . . ?
N2 C14 C15 C16 -177.34(13) . . . . ?
N2 C14 C19 C18 176.42(12) . . . . ?
N2 C14 C19 C31 -4.4(2) . . . . ?
N2 C24 C25 C26 -178.81(14) . . . . ?
N2 C24 C29 C28 178.99(14) . . . . ?
C1 V1 O1 C2 -129.3(2) . . . . ?
C1 V1 O2 C32 161.4(2) . . . . ?
C1 V1 N2 C14 175.59(9) . . . . ?
C1 V1 N2 C24 -5.02(19) . . . . ?
C2 C3 C4 C5 3.1(2) . . . . ?
C2 C3 C8 C9 -54.35(19) . . . . ?
C2 C3 C8 C10 -172.97(14) . . . . ?
C2 C3 C8 C11 67.60(18) . . . . ?
C2 C7 C13 C15 -73.78(18) . . . . ?
C3 C2 C7 C6 4.6(2) . . . . ?
C3 C2 C7 C13 -173.52(14) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C3 C4 C5 C12 176.94(17) . . . . ?
C4 C3 C8 C9 122.68(16) . . . . ?
C4 C3 C8 C10 4.1(2) . . . . ?
C4 C3 C8 C11 -115.38(16) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C5 C6 C7 C2 -0.9(3) . . . . ?
C5 C6 C7 C13 177.31(16) . . . . ?
C6 C7 C13 C15 108.08(17) . . . . ?
C7 C2 C3 C4 -5.6(2) . . . . ?
C7 C2 C3 C8 171.53(14) . . . . ?
C7 C13 C15 C14 113.89(15) . . . . ?
C7 C13 C15 C16 -64.28(18) . . . . ?
C8 C3 C4 C5 -174.08(15) . . . . ?
C12 C5 C6 C7 -178.11(18) . . . . ?
C13 C15 C16 C17 177.75(13) . . . . ?
C14 V1 O1 C2 16.4(2) . . . . ?
C14 V1 O2 C32 15.5(2) . . . . ?
C14 V1 N2 C24 179.4(2) . . . . ?
C14 N2 C24 C25 177.30(13) . . . . ?
C14 N2 C24 C29 -2.8(2) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C14 C19 C31 C37 -107.36(15) . . . . ?
C15 C14 C19 C18 -6.2(2) . . . . ?
C15 C14 C19 C31 172.95(13) . . . . ?
C15 C16 C17 C18 -3.3(2) . . . . ?
C15 C16 C17 C20 176.80(13) . . . . ?
C16 C17 C18 C19 2.3(2) . . . . ?
C16 C17 C20 C21 6.8(2) . . . . ?
C16 C17 C20 C22 -113.66(17) . . . . ?
C16 C17 C20 C23 127.26(16) . . . . ?
C17 C18 C19 C14 2.5(2) . . . . ?
C17 C18 C19 C31 -176.74(13) . . . . ?
C18 C17 C20 C21 -173.13(14) . . . . ?
C18 C17 C20 C22 66.43(19) . . . . ?
C18 C17 C20 C23 -52.65(18) . . . . ?
C18 C19 C31 C37 71.82(17) . . . . ?
C19 C14 C15 C13 -172.91(13) . . . . ?
C19 C14 C15 C16 5.3(2) . . . . ?
C19 C31 C37 C32 74.94(17) . . . . ?
C19 C31 C37 C36 -106.84(15) . . . . ?
C20 C17 C18 C19 -177.83(13) . . . . ?
C24 N2 C14 V1 -179.60(15) . . . . ?
C24 N2 C14 C15 93.67(16) . . . . ?
C24 N2 C14 C19 -88.98(17) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C25 C24 C29 C28 -1.1(2) . . . . ?
C25 C26 C27 C28 -1.3(3) . . . . ?
C25 C26 C27 C30 179.55(16) . . . . ?
C26 C27 C28 C29 1.4(3) . . . . ?
C27 C28 C29 C24 -0.3(3) . . . . ?
C29 C24 C25 C26 1.3(2) . . . . ?
C30 C27 C28 C29 -179.36(16) . . . . ?
C32 C33 C34 C35 0.7(2) . . . . ?
C32 C33 C38 C39 59.40(18) . . . . ?
C32 C33 C38 C40 179.02(14) . . . . ?
C32 C33 C38 C41 -61.96(19) . . . . ?
C33 C32 C37 C31 173.74(13) . . . . ?
C33 C32 C37 C36 -4.5(2) . . . . ?
C33 C34 C35 C36 -3.2(2) . . . . ?
C33 C34 C35 C42 177.10(15) . . . . ?
C34 C33 C38 C39 -121.14(16) . . . . ?
C34 C33 C38 C40 -1.5(2) . . . . ?
C34 C33 C38 C41 117.51(16) . . . . ?
C34 C35 C36 C37 1.8(2) . . . . ?
C35 C36 C37 C31 -176.33(13) . . . . ?
C35 C36 C37 C32 1.9(2) . . . . ?
C37 C32 C33 C34 3.2(2) . . . . ?
C37 C32 C33 C38 -177.31(13) . . . . ?
C38 C33 C34 C35 -178.83(14) . . . . ?
C42 C35 C36 C37 -178.44(15) . . . . ?
K1 O3 C44 C43 -54.45(17) . . . . ?
K1 O3 C45 C46 52.82(18) . . . . ?
K1 O4 C46 C45 45.58(19) . . . . ?
K1 O4 C47 C48 -59.77(18) . . . . ?
K1 O5 C50 C49 -56.40(16) . . . . ?
K1 O5 C51 C52 45.63(15) . . . . ?
K1 O6 C52 C51 54.08(14) . . . . ?
K1 O6 C53 C54 -56.55(16) . . . . ?
K1 O7 C56 C55 -54.38(17) . . . . ?
K1 O7 C57 C58 48.34(17) . . . . ?
K1 O8 C58 C57 49.25(17) . . . . ?
K1 O8 C59 C60 -57.37(18) . . . . ?
K1 N3 C43 C44 -43.10(18) . . . . ?
K1 N3 C49 C50 -38.65(17) . . . . ?
K1 N3 C55 C56 -41.32(17) . . . . ?
K1 N4 C48 C47 -37.5(2) . . . . ?
K1 N4 C54 C53 -41.99(17) . . . . ?
K1 N4 C60 C59 -38.3(2) . . . . ?
O3 C45 C46 O4 -66.1(2) . . . . ?
O4 C47 C48 N4 66.8(2) . . . . ?
O5 C51 C52 O6 -67.37(17) . . . . ?
O6 C53 C54 N4 68.35(19) . . . . ?
O7 C57 C58 O8 -65.23(19) . . . . ?
O8 C59 C60 N4 64.6(2) . . . . ?
N3 C43 C44 O3 67.8(2) . . . . ?
N3 C49 C50 O5 63.59(19) . . . . ?
N3 C55 C56 O7 65.2(2) . . . . ?
C43 N3 C49 C50 -157.66(15) . . . . ?
C43 N3 C55 C56 76.65(19) . . . . ?
C44 O3 C45 C46 -174.58(16) . . . . ?
C45 O3 C44 C43 174.54(15) . . . . ?
C46 O4 C47 C48 166.51(16) . . . . ?
C47 O4 C46 C45 178.42(16) . . . . ?
C48 N4 C54 C53 77.04(19) . . . . ?
C48 N4 C60 C59 -158.67(17) . . . . ?
C49 N3 C43 C44 77.53(19) . . . . ?
C49 N3 C55 C56 -162.09(15) . . . . ?
C50 O5 C51 C52 -176.78(14) . . . . ?
C51 O5 C50 C49 167.65(14) . . . . ?
C52 O6 C53 C54 173.21(14) . . . . ?
C53 O6 C52 C51 -174.53(13) . . . . ?
C54 N4 C48 C47 -155.42(17) . . . . ?
C54 N4 C60 C59 79.9(2) . . . . ?
C55 N3 C43 C44 -161.59(16) . . . . ?
C55 N3 C49 C50 81.01(18) . . . . ?
C56 O7 C57 C58 -174.18(15) . . . . ?
C57 O7 C56 C55 169.26(15) . . . . ?
C58 O8 C59 C60 169.63(16) . . . . ?
C59 O8 C58 C57 -176.96(15) . . . . ?
C60 N4 C48 C47 83.4(2) . . . . ?
C60 N4 C54 C53 -161.81(15) . . . . ?
O9 C61 C62 C63 -23.4(3) . . . . ?
C61 O9 C64 C63 -39.8(2) . . . . ?
C61 C62 C63 C64 -0.3(3) . . . . ?
C62 C63 C64 O9 23.9(3) . . . . ?
C64 O9 C61 C62 39.2(3) . . . . ?

####################################################################### 
# 
# 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_(v_ono_ncar_k)2_sq
_database_code_depnum_ccdc_archive 'CCDC 2075715'
loop_
_audit_author_name
_audit_author_address
'Yutaka Ishida'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-20
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_formula_moiety         'C108 H138 K2 N4 O8 V2, 3.5(C7 H8)'
_chemical_formula_sum            'C132.50 H166 K2 N4 O8 V2'
_chemical_formula_weight         2122.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.8046(5)
_cell_length_b                   28.1999(6)
_cell_length_c                   29.2972(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23797.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46389
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      28.0670
_cell_measurement_theta_min      2.3210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             9096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.1584
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            197084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.536
_diffrn_ambient_temperature      123.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.1429
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   0.50    2.00    --  -30.00  45.00   0.00  360
  2  ω   -120.00  60.00   0.50    2.00    --  -30.00  45.00  90.00  360
  3  ω   -120.00  60.00   0.50    2.00    --  -30.00  45.00 180.00  360
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0119984000
_diffrn_orient_matrix_UB_12      -0.0113584000
_diffrn_orient_matrix_UB_13      0.0180986000
_diffrn_orient_matrix_UB_21      0.0192258000
_diffrn_orient_matrix_UB_22      -0.0039694000
_diffrn_orient_matrix_UB_23      -0.0146319000
_diffrn_orient_matrix_UB_31      0.0096233000
_diffrn_orient_matrix_UB_32      0.0220933000
_diffrn_orient_matrix_UB_33      0.0066667000
_diffrn_radiation_collimation    .
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15490
_reflns_number_total             27447
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1466
_refine_ls_number_reflns         27447
_refine_ls_number_restraints     852
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      1.032
_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)+(0.0663P)²+26.1810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1966
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.38816(2) 0.52822(2) 0.14365(2) 0.02351(14) Uani 1 1 d . . . . .
V2 V 0.43222(2) 0.45069(2) 0.33385(2) 0.03070(16) Uani 1 1 d . . . . .
K1 K 0.32503(3) 0.52189(3) 0.04034(3) 0.0364(2) Uani 1 1 d . . . . .
K2 K 0.47495(4) 0.34813(3) 0.38999(3) 0.0501(3) Uani 1 1 d D . . . .
O1 O 0.32864(8) 0.50081(8) 0.13186(8) 0.0282(6) Uani 1 1 d . . . . .
O2 O 0.38128(8) 0.57556(8) 0.09561(8) 0.0281(6) Uani 1 1 d . . . . .
O3 O 0.25096(11) 0.48430(11) -0.00365(11) 0.0644(9) Uani 1 1 d D U . . .
O4 O 0.28254(13) 0.57412(11) -0.02286(10) 0.0716(10) Uani 1 1 d D U . . .
C60 C 0.2280(2) 0.44408(19) 0.0165(2) 0.0898(18) Uani 1 1 d D U . . .
H60A H 0.250840 0.424280 0.032279 0.135 Uiso 1 1 calc R U . . .
H60B H 0.212825 0.425462 -0.007540 0.135 Uiso 1 1 calc R U . . .
H60C H 0.204605 0.455114 0.038328 0.135 Uiso 1 1 calc R U . . .
C61 C 0.22034(15) 0.51934(17) -0.01888(17) 0.0631(13) Uani 1 1 d D U . . .
H61A H 0.205852 0.535093 0.007747 0.076 Uiso 1 1 calc R U . . .
H61B H 0.195346 0.504465 -0.037125 0.076 Uiso 1 1 calc R U . . .
C62 C 0.24447(17) 0.55503(17) -0.04691(15) 0.0651(13) Uani 1 1 d D U . . .
H62A H 0.255517 0.540173 -0.075535 0.078 Uiso 1 1 calc R U . . .
H62B H 0.222610 0.580765 -0.055037 0.078 Uiso 1 1 calc R U . . .
C63 C 0.3074(2) 0.6080(2) -0.04794(19) 0.103(2) Uani 1 1 d D U . . .
H63A H 0.330638 0.622936 -0.028238 0.154 Uiso 1 1 calc R U . . .
H63B H 0.285925 0.632210 -0.059408 0.154 Uiso 1 1 calc R U . . .
H63C H 0.322876 0.592525 -0.073721 0.154 Uiso 1 1 calc R U . . .
O5 O 0.40064(10) 0.41123(9) 0.37787(8) 0.0455(7) Uani 1 1 d . . . . .
O6 O 0.47137(8) 0.40433(8) 0.30733(8) 0.0304(6) Uani 1 1 d . . . . .
N1 N 0.40452(10) 0.56233(10) 0.19907(9) 0.0265(7) Uani 1 1 d . . . . .
N2 N 0.38011(10) 0.47943(10) 0.30049(9) 0.0278(7) Uani 1 1 d . . . . .
N3 N 0.43610(10) 0.48641(10) 0.12170(9) 0.0278(7) Uani 1 1 d . . . . .
N4 N 0.46957(12) 0.49326(11) 0.36977(11) 0.0399(8) Uani 1 1 d . . . . .
C1 C 0.39684(12) 0.52723(13) 0.22920(12) 0.0292(8) Uani 1 1 d . . . . .
C2 C 0.39593(12) 0.50323(13) 0.26404(12) 0.0272(8) Uani 1 1 d . . . . .
C3 C 0.41434(12) 0.60936(13) 0.21470(11) 0.0264(8) Uani 1 1 d . . . . .
C4 C 0.38383(13) 0.63310(13) 0.24412(12) 0.0311(9) Uani 1 1 d . . . . .
C5 C 0.39428(14) 0.67940(14) 0.25704(12) 0.0355(9) Uani 1 1 d . . . . .
H5 H 0.373732 0.695846 0.276863 0.043 Uiso 1 1 calc R U . . .
C6 C 0.43377(15) 0.70186(14) 0.24170(13) 0.0389(10) Uani 1 1 d . . . . .
H6 H 0.440640 0.733251 0.251317 0.047 Uiso 1 1 calc R U . . .
C7 C 0.46323(13) 0.67844(14) 0.21228(12) 0.0349(9) Uani 1 1 d . . . . .
H7 H 0.490293 0.694147 0.201554 0.042 Uiso 1 1 calc R U . . .
C8 C 0.45420(12) 0.63214(13) 0.19788(12) 0.0300(8) Uani 1 1 d . . . . .
C9 C 0.33901(13) 0.61129(15) 0.25988(14) 0.0419(10) Uani 1 1 d . . . . .
H9A H 0.322022 0.598834 0.233491 0.063 Uiso 1 1 calc R U . . .
H9B H 0.320131 0.635416 0.275210 0.063 Uiso 1 1 calc R U . . .
H9C H 0.345645 0.585391 0.281209 0.063 Uiso 1 1 calc R U . . .
C10 C 0.48567(13) 0.60848(14) 0.16357(13) 0.0368(9) Uani 1 1 d . . . . .
H10A H 0.492428 0.576036 0.173550 0.055 Uiso 1 1 calc R U . . .
H10B H 0.514717 0.626393 0.161137 0.055 Uiso 1 1 calc R U . . .
H10C H 0.470297 0.607641 0.133740 0.055 Uiso 1 1 calc R U . . .
C11 C 0.33089(12) 0.48354(13) 0.30979(12) 0.0320(9) Uani 1 1 d . . . . .
C12 C 0.29969(13) 0.45817(15) 0.28233(13) 0.0395(10) Uani 1 1 d . . . . .
C13 C 0.25254(15) 0.46275(17) 0.29167(16) 0.0534(12) Uani 1 1 d . . . . .
H13 H 0.230799 0.445459 0.273850 0.064 Uiso 1 1 calc R U . . .
C14 C 0.23666(16) 0.49168(18) 0.32606(18) 0.0602(14) Uani 1 1 d . . . . .
H14 H 0.204274 0.494657 0.331453 0.072 Uiso 1 1 calc R U . . .
C15 C 0.26776(15) 0.51631(17) 0.35262(15) 0.0508(12) Uani 1 1 d . . . . .
H15 H 0.256629 0.536422 0.376216 0.061 Uiso 1 1 calc R U . . .
C16 C 0.31547(14) 0.51212(15) 0.34534(13) 0.0399(10) Uani 1 1 d . . . . .
C17 C 0.31662(15) 0.42655(16) 0.24491(14) 0.0494(12) Uani 1 1 d . . . . .
H17A H 0.334162 0.445338 0.222673 0.074 Uiso 1 1 calc R U . . .
H17B H 0.290037 0.411647 0.229748 0.074 Uiso 1 1 calc R U . . .
H17C H 0.336766 0.401943 0.257780 0.074 Uiso 1 1 calc R U . . .
C18 C 0.34832(16) 0.53897(16) 0.37516(15) 0.0536(12) Uani 1 1 d . . . . .
H18A H 0.366745 0.516615 0.393264 0.080 Uiso 1 1 calc R U . . .
H18B H 0.330720 0.559747 0.395644 0.080 Uiso 1 1 calc R U . . .
H18C H 0.369052 0.558171 0.356133 0.080 Uiso 1 1 calc R U . . .
C19 C 0.41987(11) 0.47352(12) 0.07716(11) 0.0262(8) Uani 1 1 d . . . . .
C20 C 0.38905(12) 0.43560(13) 0.07193(12) 0.0290(8) Uani 1 1 d . . . . .
C21 C 0.37470(12) 0.42261(13) 0.02791(12) 0.0315(9) Uani 1 1 d . . . . .
H21 H 0.353980 0.396647 0.024440 0.038 Uiso 1 1 calc R U . . .
C22 C 0.38987(12) 0.44656(13) -0.01081(12) 0.0306(8) Uani 1 1 d . . . . .
C23 C 0.41776(12) 0.48664(13) -0.00427(12) 0.0289(8) Uani 1 1 d . . . . .
H23 H 0.426675 0.504911 -0.030065 0.035 Uiso 1 1 calc R U . . .
C24 C 0.43287(11) 0.50060(13) 0.03887(11) 0.0250(8) Uani 1 1 d . . . . .
C29 C 0.48010(11) 0.46899(12) 0.13389(12) 0.0271(8) Uani 1 1 d . . . . .
C30 C 0.49878(12) 0.47838(14) 0.17713(12) 0.0331(9) Uani 1 1 d . . . . .
H30 H 0.480646 0.494465 0.199352 0.040 Uiso 1 1 calc R U . . .
C31 C 0.54350(13) 0.46430(15) 0.18754(13) 0.0410(10) Uani 1 1 d . . . . .
H31 H 0.555576 0.471383 0.216936 0.049 Uiso 1 1 calc R U . . .
C32 C 0.57135(13) 0.44030(16) 0.15679(14) 0.0424(11) Uani 1 1 d . . . . .
C33 C 0.55209(14) 0.42953(15) 0.11509(14) 0.0447(11) Uani 1 1 d . . . . .
H33 H 0.569939 0.412073 0.093614 0.054 Uiso 1 1 calc R U . . .
C34 C 0.50767(13) 0.44328(14) 0.10350(13) 0.0350(9) Uani 1 1 d . . . . .
H34 H 0.495639 0.435128 0.074346 0.042 Uiso 1 1 calc R U . . .
C35 C 0.62103(14) 0.4265(2) 0.16787(17) 0.0662(15) Uani 1 1 d . U . . .
H35A H 0.629003 0.437870 0.198500 0.099 Uiso 1 1 calc R U . . .
H35B H 0.642041 0.440902 0.145482 0.099 Uiso 1 1 calc R U . . .
H35C H 0.624132 0.391945 0.166770 0.099 Uiso 1 1 calc R U . . .
C36 C 0.37071(13) 0.40953(13) 0.11317(12) 0.0334(9) Uani 1 1 d . . . . .
H36A H 0.388519 0.419857 0.140313 0.040 Uiso 1 1 calc R U . . .
H36B H 0.376436 0.375193 0.108965 0.040 Uiso 1 1 calc R U . . .
C37 C 0.46274(11) 0.54422(13) 0.04494(12) 0.0297(8) Uani 1 1 d . . . . .
H37A H 0.488935 0.542384 0.023136 0.036 Uiso 1 1 calc R U . . .
H37B H 0.476009 0.543672 0.076104 0.036 Uiso 1 1 calc R U . . .
C38 C 0.30105(13) 0.46166(13) 0.13337(11) 0.0297(8) Uani 1 1 d . . . . .
C39 C 0.25324(13) 0.46633(14) 0.14452(12) 0.0345(9) Uani 1 1 d . . . . .
C40 C 0.22646(14) 0.42474(16) 0.14352(14) 0.0452(11) Uani 1 1 d . . . . .
H40 H 0.194382 0.427034 0.150736 0.054 Uiso 1 1 calc R U . . .
C41 C 0.24413(16) 0.38085(16) 0.13265(14) 0.0473(11) Uani 1 1 d . . . . .
C42 C 0.29064(15) 0.37768(15) 0.12287(13) 0.0437(10) Uani 1 1 d . . . . .
H42 H 0.303492 0.347478 0.116041 0.052 Uiso 1 1 calc R U . . .
C43 C 0.31940(14) 0.41687(13) 0.12261(12) 0.0332(9) Uani 1 1 d . . . . .
C48 C 0.21270(19) 0.33682(18) 0.13253(19) 0.0772(17) Uani 1 1 d . . . . .
H48A H 0.182458 0.344974 0.145689 0.116 Uiso 1 1 calc R U . . .
H48B H 0.227154 0.311676 0.150730 0.116 Uiso 1 1 calc R U . . .
H48C H 0.208458 0.325741 0.101106 0.116 Uiso 1 1 calc R U . . .
C49 C 0.39985(11) 0.60554(12) 0.06476(11) 0.0254(8) Uani 1 1 d . . . . .
C50 C 0.43829(12) 0.59113(13) 0.03811(11) 0.0289(8) Uani 1 1 d . . . . .
C51 C 0.45582(14) 0.62162(14) 0.00483(12) 0.0367(9) Uani 1 1 d . . . . .
H51 H 0.481903 0.611785 -0.012620 0.044 Uiso 1 1 calc R U . . .
C52 C 0.43654(16) 0.66572(15) -0.00367(13) 0.0450(11) Uani 1 1 d . . . . .
C53 C 0.39897(15) 0.67930(14) 0.02267(13) 0.0414(10) Uani 1 1 d . . . . .
H53 H 0.385394 0.709441 0.017055 0.050 Uiso 1 1 calc R U . . .
C54 C 0.37981(12) 0.65087(13) 0.05731(12) 0.0290(8) Uani 1 1 d . . . . .
C59 C 0.4568(2) 0.69789(18) -0.04002(17) 0.0789(17) Uani 1 1 d . . . . .
H59A H 0.484242 0.714039 -0.027870 0.118 Uiso 1 1 calc R U . . .
H59B H 0.433542 0.721496 -0.049024 0.118 Uiso 1 1 calc R U . . .
H59C H 0.465603 0.678932 -0.066678 0.118 Uiso 1 1 calc R U . . .
C64 C 0.49645(16) 0.46223(13) 0.39874(14) 0.0447(11) Uani 1 1 d . . . . .
C65 C 0.47957(17) 0.44949(15) 0.44191(14) 0.0518(13) Uani 1 1 d . . . . .
C66 C 0.50700(19) 0.42029(15) 0.46965(15) 0.0606(15) Uani 1 1 d . . . . .
H66 H 0.495831 0.412038 0.499104 0.073 Uiso 1 1 calc R U . . .
C67 C 0.54983(18) 0.40293(14) 0.45582(15) 0.0529(13) Uani 1 1 d . . . . .
C68 C 0.56419(16) 0.41391(14) 0.41161(15) 0.0489(12) Uani 1 1 d . . . . .
H68 H 0.592544 0.401011 0.400649 0.059 Uiso 1 1 calc R U . . .
C69 C 0.53803(15) 0.44349(13) 0.38271(14) 0.0423(11) Uani 1 1 d . . . . .
C70A C 0.5796(2) 0.37375(16) 0.48932(16) 0.0638(16) Uani 1 1 d . . . . .
C71A C 0.5521(2) 0.33231(19) 0.5083(2) 0.097(2) Uani 1 1 d . . . . .
H71A H 0.526048 0.344288 0.526486 0.145 Uiso 1 1 calc R U . . .
H71B H 0.572293 0.312861 0.527652 0.145 Uiso 1 1 calc R U . . .
H71C H 0.540188 0.313020 0.483072 0.145 Uiso 1 1 calc R U . . .
C72A C 0.5953(2) 0.40663(17) 0.52807(18) 0.087(2) Uani 1 1 d . . . . .
H72A H 0.612441 0.433558 0.515250 0.130 Uiso 1 1 calc R U . . .
H72B H 0.615550 0.389054 0.549006 0.130 Uiso 1 1 calc R U . . .
H72C H 0.568115 0.418259 0.544706 0.130 Uiso 1 1 calc R U . . .
C73A C 0.6241(2) 0.35414(19) 0.46605(18) 0.086(2) Uani 1 1 d . . . . .
H73A H 0.615351 0.333441 0.440592 0.129 Uiso 1 1 calc R U . . .
H73B H 0.642238 0.336002 0.488330 0.129 Uiso 1 1 calc R U . . .
H73C H 0.642806 0.380597 0.454552 0.129 Uiso 1 1 calc R U . . .
C74 C 0.48411(15) 0.54069(14) 0.36798(13) 0.0396(10) Uani 1 1 d . . . . .
C75 C 0.46486(14) 0.57169(14) 0.33602(13) 0.0370(9) Uani 1 1 d . . . . .
H75 H 0.442837 0.560083 0.314625 0.044 Uiso 1 1 calc R U . . .
C76 C 0.47726(15) 0.61876(15) 0.33503(14) 0.0468(11) Uani 1 1 d . . . . .
H76 H 0.463111 0.639046 0.313192 0.056 Uiso 1 1 calc R U . . .
C77 C 0.50968(18) 0.63752(15) 0.36478(17) 0.0582(13) Uani 1 1 d . . . . .
C78 C 0.52931(19) 0.60697(16) 0.39597(17) 0.0699(16) Uani 1 1 d . . . . .
H78 H 0.551883 0.618769 0.416702 0.084 Uiso 1 1 calc R U . . .
C79 C 0.51707(18) 0.55966(15) 0.39793(15) 0.0588(14) Uani 1 1 d . . . . .
H79 H 0.531271 0.539661 0.419976 0.071 Uiso 1 1 calc R U . . .
C80 C 0.5235(2) 0.68956(17) 0.3635(2) 0.092(2) Uani 1 1 d . . . . .
H80A H 0.538414 0.696623 0.334175 0.138 Uiso 1 1 calc R U . . .
H80B H 0.545214 0.696232 0.388387 0.138 Uiso 1 1 calc R U . . .
H80C H 0.495750 0.709343 0.366953 0.138 Uiso 1 1 calc R U . . .
C81 C 0.4314(2) 0.46351(18) 0.45701(14) 0.0674(17) Uani 1 1 d . . . . .
H81A H 0.433219 0.478239 0.487628 0.081 Uiso 1 1 calc R U . . .
H81B H 0.418978 0.487577 0.435623 0.081 Uiso 1 1 calc R U . . .
C82 C 0.55478(13) 0.45335(14) 0.33483(15) 0.0434(10) Uani 1 1 d . . . . .
H82A H 0.586978 0.465521 0.336455 0.052 Uiso 1 1 calc R U . . .
H82B H 0.535239 0.478667 0.321465 0.052 Uiso 1 1 calc R U . . .
C83 C 0.38400(16) 0.39807(16) 0.41893(13) 0.0492(12) Uani 1 1 d . . . . .
C84 C 0.35348(16) 0.35848(17) 0.42255(15) 0.0542(13) Uani 1 1 d . . . . .
C85 C 0.33963(17) 0.3452(2) 0.46663(18) 0.0729(18) Uani 1 1 d . . . . .
H85 H 0.319546 0.318655 0.469482 0.088 Uiso 1 1 calc R U . . .
C86 C 0.3531(2) 0.3680(3) 0.50610(19) 0.087(2) Uani 1 1 d . . . . .
C87 C 0.3817(2) 0.4061(2) 0.50131(15) 0.076(2) Uani 1 1 d . . . . .
H87 H 0.390869 0.422589 0.528092 0.092 Uiso 1 1 calc R U . . .
C88 C 0.39854(18) 0.42250(18) 0.45887(14) 0.0569(14) Uani 1 1 d . . . . .
C93 C 0.3373(2) 0.3515(3) 0.55261(19) 0.111(2) Uani 1 1 d . U . . .
H93A H 0.304433 0.342782 0.551335 0.167 Uiso 1 1 calc R U . . .
H93B H 0.341698 0.377091 0.574805 0.167 Uiso 1 1 calc R U . . .
H93C H 0.355691 0.323835 0.561892 0.167 Uiso 1 1 calc R U . . .
C94 C 0.51198(12) 0.39153(12) 0.28711(12) 0.0274(8) Uani 1 1 d . . . . .
C95 C 0.55394(13) 0.41104(13) 0.30326(13) 0.0358(9) Uani 1 1 d . . . . .
C100 C 0.59575(14) 0.39259(16) 0.28837(15) 0.0454(11) Uani 1 1 d . . . . .
H100 H 0.623823 0.405640 0.299861 0.054 Uiso 1 1 calc R U . . .
C101 C 0.59805(14) 0.35566(17) 0.25722(16) 0.0482(11) Uani 1 1 d . . . . .
C102 C 0.55635(14) 0.34041(14) 0.23907(13) 0.0397(10) Uani 1 1 d . . . . .
H102 H 0.557398 0.316715 0.216037 0.048 Uiso 1 1 calc R U . . .
C103 C 0.51296(12) 0.35729(13) 0.25212(12) 0.0294(8) Uani 1 1 d D . . . .
C104 C 0.64391(16) 0.33234(19) 0.24455(18) 0.0701(15) Uani 1 1 d . . . . .
H10D H 0.668596 0.356251 0.244440 0.105 Uiso 1 1 calc R U . . .
H10E H 0.641345 0.318112 0.214136 0.105 Uiso 1 1 calc R U . . .
H10F H 0.651324 0.307630 0.266916 0.105 Uiso 1 1 calc R U . . .
C109 C 0.6054(2) 0.6017(2) 0.2375(2) 0.0857(15) Uani 1 1 d . U . . .
C110 C 0.6476(2) 0.5872(2) 0.21940(19) 0.0817(16) Uani 1 1 d . U . . .
H110 H 0.657633 0.555302 0.223245 0.098 Uiso 1 1 calc R U . . .
C111 C 0.6749(3) 0.6187(3) 0.1960(2) 0.0983(18) Uani 1 1 d . U . . .
H111 H 0.704152 0.608648 0.184663 0.118 Uiso 1 1 calc R U . . .
C112 C 0.6607(3) 0.6646(3) 0.1885(2) 0.111(2) Uani 1 1 d . U . . .
H112 H 0.679319 0.686317 0.171837 0.133 Uiso 1 1 calc R U . . .
C113 C 0.6199(3) 0.6771(3) 0.2058(3) 0.115(2) Uani 1 1 d . U . . .
H113 H 0.609783 0.708754 0.200625 0.138 Uiso 1 1 calc R U . . .
C114 C 0.5914(3) 0.6482(3) 0.2303(2) 0.0997(19) Uani 1 1 d . U . . .
H114 H 0.562737 0.659488 0.242034 0.120 Uiso 1 1 calc R U . . .
C115 C 0.5759(3) 0.5703(3) 0.2641(2) 0.120(2) Uani 1 1 d . U . . .
H11A H 0.590407 0.538964 0.266122 0.179 Uiso 1 1 calc R U . . .
H11B H 0.545567 0.567513 0.249237 0.179 Uiso 1 1 calc R U . . .
H11C H 0.571903 0.583382 0.294844 0.179 Uiso 1 1 calc R U . . .
C116 C 0.3022(3) 0.2087(3) 0.1976(2) 0.0915(16) Uani 1 1 d . U . . .
C117 C 0.2620(2) 0.2049(3) 0.2187(3) 0.1027(19) Uani 1 1 d . U . . .
H117 H 0.246079 0.175564 0.215759 0.123 Uiso 1 1 calc R U . . .
C118 C 0.2406(3) 0.2403(3) 0.2451(3) 0.120(2) Uani 1 1 d . U . . .
H118 H 0.212615 0.235072 0.261428 0.143 Uiso 1 1 calc R U . . .
C119 C 0.2633(3) 0.2828(3) 0.2454(3) 0.127(2) Uani 1 1 d . U . . .
H119 H 0.250683 0.308987 0.261466 0.152 Uiso 1 1 calc R U . . .
C120 C 0.3040(3) 0.2873(3) 0.2225(3) 0.117(2) Uani 1 1 d . U . . .
H120 H 0.318848 0.317379 0.223906 0.140 Uiso 1 1 calc R U . . .
C121 C 0.3249(3) 0.2542(3) 0.1988(3) 0.111(2) Uani 1 1 d . U . . .
H121 H 0.353261 0.259879 0.183198 0.133 Uiso 1 1 calc R U . . .
C122 C 0.3251(3) 0.1713(3) 0.1741(2) 0.118(2) Uani 1 1 d . U . . .
H12A H 0.350435 0.184364 0.155676 0.178 Uiso 1 1 calc R U . . .
H12B H 0.302871 0.155082 0.154103 0.178 Uiso 1 1 calc R U . . .
H12C H 0.337660 0.148672 0.196243 0.178 Uiso 1 1 calc R U . . .
O7 O 0.46229(19) 0.26318(16) 0.43931(15) 0.0657(17) Uani 0.833(7) 1 d D U P A 1
O8 O 0.52299(13) 0.27106(12) 0.36686(13) 0.0417(10) Uani 0.833(7) 1 d D U P A 1
C105 C 0.4236(3) 0.2519(3) 0.4685(3) 0.098(2) Uani 0.833(7) 1 d D U P A 1
H10G H 0.412058 0.281001 0.482936 0.146 Uiso 0.833(7) 1 calc R U P A 1
H10H H 0.398715 0.237554 0.450336 0.146 Uiso 0.833(7) 1 calc R U P A 1
H10I H 0.433581 0.229569 0.492165 0.146 Uiso 0.833(7) 1 calc R U P A 1
C106 C 0.48062(19) 0.22277(19) 0.4174(2) 0.0563(15) Uani 0.833(7) 1 d D U P A 1
H10J H 0.459857 0.213005 0.392160 0.068 Uiso 0.833(7) 1 calc R U P A 1
H10K H 0.482764 0.196202 0.439378 0.068 Uiso 0.833(7) 1 calc R U P A 1
C107 C 0.5273(3) 0.2339(2) 0.3992(3) 0.0469(13) Uani 0.833(7) 1 d D U P A 1
H10L H 0.548119 0.243748 0.424314 0.056 Uiso 0.833(7) 1 calc R U P A 1
H10M H 0.540747 0.205443 0.384425 0.056 Uiso 0.833(7) 1 calc R U P A 1
C108 C 0.5667(3) 0.2854(3) 0.3495(4) 0.0478(18) Uani 0.833(7) 1 d D U P A 1
H10N H 0.562285 0.311038 0.327324 0.072 Uiso 0.833(7) 1 calc R U P A 1
H10O H 0.586279 0.296606 0.374592 0.072 Uiso 0.833(7) 1 calc R U P A 1
H10P H 0.581747 0.258402 0.334446 0.072 Uiso 0.833(7) 1 calc R U P A 1
C25A C 0.3774(4) 0.4275(5) -0.0579(5) 0.047(2) Uani 0.298(5) 1 d D U P B 2
C26A C 0.3256(4) 0.4162(6) -0.0615(5) 0.051(2) Uani 0.298(5) 1 d D U P B 2
H26A H 0.316725 0.394441 -0.036951 0.077 Uiso 0.298(5) 1 calc R U P B 2
H26B H 0.307631 0.445615 -0.058805 0.077 Uiso 0.298(5) 1 calc R U P B 2
H26C H 0.319153 0.401394 -0.091111 0.077 Uiso 0.298(5) 1 calc R U P B 2
C27A C 0.4053(5) 0.3818(5) -0.0643(5) 0.053(2) Uani 0.298(5) 1 d D U P B 2
H27A H 0.397249 0.359216 -0.040198 0.080 Uiso 0.298(5) 1 calc R U P B 2
H27B H 0.398068 0.367912 -0.094171 0.080 Uiso 0.298(5) 1 calc R U P B 2
H27C H 0.438569 0.389025 -0.062783 0.080 Uiso 0.298(5) 1 calc R U P B 2
C28A C 0.3910(5) 0.4611(5) -0.0959(4) 0.054(2) Uani 0.298(5) 1 d D U P B 2
H28A H 0.382293 0.447362 -0.125411 0.081 Uiso 0.298(5) 1 calc R U P B 2
H28B H 0.374905 0.491443 -0.091785 0.081 Uiso 0.298(5) 1 calc R U P B 2
H28C H 0.424625 0.466358 -0.095126 0.081 Uiso 0.298(5) 1 calc R U P B 2
C44A C 0.2302(4) 0.5176(5) 0.1537(4) 0.0390(19) Uani 0.366(13) 1 d D U P C 2
C45A C 0.2501(5) 0.5360(7) 0.1991(4) 0.040(3) Uani 0.366(13) 1 d D U P C 2
H45A H 0.243514 0.513130 0.223458 0.061 Uiso 0.366(13) 1 calc R U P C 2
H45B H 0.283798 0.540093 0.196227 0.061 Uiso 0.366(13) 1 calc R U P C 2
H45C H 0.235805 0.566550 0.206652 0.061 Uiso 0.366(13) 1 calc R U P C 2
C46A C 0.1766(3) 0.5165(6) 0.1593(6) 0.047(3) Uani 0.366(13) 1 d D U P C 2
H46A H 0.162309 0.504910 0.131066 0.070 Uiso 0.366(13) 1 calc R U P C 2
H46B H 0.168344 0.495314 0.184575 0.070 Uiso 0.366(13) 1 calc R U P C 2
H46C H 0.165273 0.548541 0.165873 0.070 Uiso 0.366(13) 1 calc R U P C 2
C47A C 0.2408(5) 0.5540(6) 0.1155(4) 0.042(2) Uani 0.366(13) 1 d D U P C 2
H47A H 0.228254 0.542501 0.086493 0.063 Uiso 0.366(13) 1 calc R U P C 2
H47B H 0.226530 0.584488 0.123203 0.063 Uiso 0.366(13) 1 calc R U P C 2
H47C H 0.274524 0.558031 0.112777 0.063 Uiso 0.366(13) 1 calc R U P C 2
C55A C 0.3412(4) 0.6713(4) 0.0832(5) 0.0355(18) Uani 0.440(16) 1 d D U P D 2
C56A C 0.3449(7) 0.6620(5) 0.1351(5) 0.034(2) Uani 0.440(16) 1 d D U P D 2
H56A H 0.318320 0.676339 0.150671 0.051 Uiso 0.440(16) 1 calc R U P D 2
H56B H 0.345105 0.627706 0.140725 0.051 Uiso 0.440(16) 1 calc R U P D 2
H56C H 0.373734 0.675935 0.146762 0.051 Uiso 0.440(16) 1 calc R U P D 2
C57A C 0.2961(4) 0.6487(5) 0.0651(5) 0.043(2) Uani 0.440(16) 1 d D U P D 2
H57A H 0.269487 0.661708 0.081819 0.064 Uiso 0.440(16) 1 calc R U P D 2
H57B H 0.292748 0.655890 0.032530 0.064 Uiso 0.440(16) 1 calc R U P D 2
H57C H 0.297312 0.614306 0.069429 0.064 Uiso 0.440(16) 1 calc R U P D 2
C58A C 0.3368(5) 0.7252(3) 0.0765(5) 0.041(2) Uani 0.440(16) 1 d D U P D 2
H58A H 0.310568 0.737066 0.094522 0.061 Uiso 0.440(16) 1 calc R U P D 2
H58B H 0.365433 0.740710 0.086671 0.061 Uiso 0.440(16) 1 calc R U P D 2
H58C H 0.331558 0.732123 0.044171 0.061 Uiso 0.440(16) 1 calc R U P D 2
C96A C 0.4708(7) 0.3352(9) 0.2281(8) 0.043(8) Uani 0.30(3) 1 d D U P E 2
C97A C 0.4366(13) 0.3730(10) 0.2133(13) 0.070(9) Uani 0.30(3) 1 d D U P E 2
H97A H 0.410064 0.358011 0.198050 0.105 Uiso 0.30(3) 1 calc R U P E 2
H97B H 0.425721 0.390535 0.240084 0.105 Uiso 0.30(3) 1 calc R U P E 2
H97C H 0.451854 0.394886 0.192062 0.105 Uiso 0.30(3) 1 calc R U P E 2
C98A C 0.4862(10) 0.3056(17) 0.1863(11) 0.081(9) Uani 0.30(3) 1 d D U P E 2
H98A H 0.508270 0.281180 0.196098 0.121 Uiso 0.30(3) 1 calc R U P E 2
H98B H 0.458992 0.290379 0.172474 0.121 Uiso 0.30(3) 1 calc R U P E 2
H98C H 0.501036 0.326373 0.163835 0.121 Uiso 0.30(3) 1 calc R U P E 2
C99A C 0.4498(14) 0.3016(13) 0.2639(11) 0.060(8) Uani 0.30(3) 1 d D U P E 2
H99A H 0.472910 0.277690 0.272545 0.091 Uiso 0.30(3) 1 calc R U P E 2
H99B H 0.440669 0.319784 0.290911 0.091 Uiso 0.30(3) 1 calc R U P E 2
H99C H 0.422459 0.285761 0.251027 0.091 Uiso 0.30(3) 1 calc R U P E 2
O7A O 0.4706(11) 0.2740(7) 0.4502(8) 0.065(3) Uani 0.167(7) 1 d D U P A 2
O8A O 0.5403(7) 0.2805(6) 0.3875(7) 0.050(3) Uani 0.167(7) 1 d D U P A 2
C1A C 0.4441(12) 0.2791(12) 0.4910(9) 0.076(6) Uani 0.167(7) 1 d D U P A 2
H1AA H 0.431033 0.311184 0.492381 0.114 Uiso 0.167(7) 1 calc R U P A 2
H1AB H 0.418909 0.255816 0.491190 0.114 Uiso 0.167(7) 1 calc R U P A 2
H1AC H 0.464236 0.273932 0.517528 0.114 Uiso 0.167(7) 1 calc R U P A 2
C1B C 0.4935(11) 0.2332(8) 0.4382(10) 0.057(3) Uani 0.167(7) 1 d D U P A 2
H1BA H 0.469890 0.208149 0.433270 0.068 Uiso 0.167(7) 1 calc R U P A 2
H1BB H 0.512661 0.223203 0.464571 0.068 Uiso 0.167(7) 1 calc R U P A 2
C1C C 0.5237(17) 0.2346(8) 0.3976(17) 0.050(3) Uani 0.167(7) 1 d D U P A 2
H1CA H 0.550560 0.213305 0.402642 0.060 Uiso 0.167(7) 1 calc R U P A 2
H1CB H 0.506210 0.222450 0.371004 0.060 Uiso 0.167(7) 1 calc R U P A 2
C1D C 0.5712(17) 0.2876(17) 0.351(2) 0.047(4) Uani 0.167(7) 1 d D U P A 2
H1DA H 0.578979 0.321321 0.349204 0.071 Uiso 0.167(7) 1 calc R U P A 2
H1DB H 0.599490 0.269161 0.356720 0.071 Uiso 0.167(7) 1 calc R U P A 2
H1DC H 0.556665 0.277185 0.322789 0.071 Uiso 0.167(7) 1 calc R U P A 2
C25 C 0.3768(2) 0.4310(2) -0.0598(2) 0.0399(13) Uani 0.702(5) 1 d D U P B 1
C26 C 0.3457(3) 0.3871(3) -0.0591(2) 0.0576(16) Uani 0.702(5) 1 d D U P B 1
H26D H 0.361939 0.361129 -0.043576 0.086 Uiso 0.702(5) 1 calc R U P B 1
H26E H 0.316906 0.394353 -0.042722 0.086 Uiso 0.702(5) 1 calc R U P B 1
H26F H 0.338420 0.377635 -0.090444 0.086 Uiso 0.702(5) 1 calc R U P B 1
C27 C 0.4206(2) 0.4207(3) -0.0874(2) 0.0557(16) Uani 0.702(5) 1 d D U P B 1
H27D H 0.437908 0.394828 -0.072865 0.084 Uiso 0.702(5) 1 calc R U P B 1
H27E H 0.411946 0.411335 -0.118469 0.084 Uiso 0.702(5) 1 calc R U P B 1
H27F H 0.440039 0.449149 -0.088534 0.084 Uiso 0.702(5) 1 calc R U P B 1
C28 C 0.3515(2) 0.4712(2) -0.08384(19) 0.0496(15) Uani 0.702(5) 1 d D U P B 1
H28D H 0.323058 0.478889 -0.067057 0.074 Uiso 0.702(5) 1 calc R U P B 1
H28E H 0.371619 0.499183 -0.085022 0.074 Uiso 0.702(5) 1 calc R U P B 1
H28F H 0.343526 0.461370 -0.114958 0.074 Uiso 0.702(5) 1 calc R U P B 1
C44 C 0.2311(2) 0.5123(3) 0.1568(3) 0.0376(14) Uani 0.634(13) 1 d D U P C 1
C45 C 0.2601(3) 0.5442(4) 0.1886(3) 0.0374(18) Uani 0.634(13) 1 d D U P C 1
H45D H 0.243075 0.573523 0.194874 0.056 Uiso 0.634(13) 1 calc R U P C 1
H45E H 0.266114 0.527443 0.217311 0.056 Uiso 0.634(13) 1 calc R U P C 1
H45F H 0.289729 0.551841 0.173800 0.056 Uiso 0.634(13) 1 calc R U P C 1
C46 C 0.1835(3) 0.5050(3) 0.1805(4) 0.052(2) Uani 0.634(13) 1 d D U P C 1
H46D H 0.169964 0.535913 0.188079 0.078 Uiso 0.634(13) 1 calc R U P C 1
H46E H 0.162531 0.487868 0.159940 0.078 Uiso 0.634(13) 1 calc R U P C 1
H46F H 0.187801 0.486564 0.208571 0.078 Uiso 0.634(13) 1 calc R U P C 1
C47 C 0.2213(3) 0.5389(3) 0.1118(2) 0.0433(18) Uani 0.634(13) 1 d D U P C 1
H47D H 0.206696 0.569486 0.118526 0.065 Uiso 0.634(13) 1 calc R U P C 1
H47E H 0.250614 0.544254 0.095515 0.065 Uiso 0.634(13) 1 calc R U P C 1
H47F H 0.200517 0.519897 0.092669 0.065 Uiso 0.634(13) 1 calc R U P C 1
C55 C 0.3364(3) 0.6680(3) 0.0870(4) 0.0343(16) Uani 0.560(16) 1 d D U P C 1
C56 C 0.3517(5) 0.6722(5) 0.1375(4) 0.034(2) Uani 0.560(16) 1 d D U P C 1
H56D H 0.363680 0.641591 0.148035 0.051 Uiso 0.560(16) 1 calc R U P D 1
H56E H 0.376028 0.696314 0.140169 0.051 Uiso 0.560(16) 1 calc R U P D 1
H56F H 0.324978 0.681402 0.156249 0.051 Uiso 0.560(16) 1 calc R U P D 1
C57 C 0.2955(3) 0.6328(3) 0.0841(4) 0.0367(19) Uani 0.560(16) 1 d D U P C 1
H57D H 0.306071 0.601161 0.093327 0.055 Uiso 0.560(16) 1 calc R U P D 1
H57E H 0.270557 0.643232 0.104493 0.055 Uiso 0.560(16) 1 calc R U P D 1
H57F H 0.283935 0.631586 0.052676 0.055 Uiso 0.560(16) 1 calc R U P D 1
C58 C 0.3179(4) 0.7167(3) 0.0722(4) 0.044(2) Uani 0.560(16) 1 d D U P C 1
H58D H 0.343102 0.740067 0.073644 0.067 Uiso 0.560(16) 1 calc R U P D 1
H58E H 0.306163 0.714776 0.040900 0.067 Uiso 0.560(16) 1 calc R U P D 1
H58F H 0.292784 0.726422 0.092718 0.067 Uiso 0.560(16) 1 calc R U P D 1
C1E C 0.33488(16) 0.33242(16) 0.38065(16) 0.0556(13) Uani 1 1 d . . . . .
C1F C 0.37400(17) 0.31235(17) 0.35036(18) 0.0672(15) Uani 1 1 d . . . . .
H1FA H 0.393102 0.338474 0.338806 0.101 Uiso 1 1 calc R U . . .
H1FB H 0.360388 0.295034 0.324631 0.101 Uiso 1 1 calc R U . . .
H1FC H 0.393359 0.290779 0.368405 0.101 Uiso 1 1 calc R U . . .
C1G C 0.30605(19) 0.36662(17) 0.35202(15) 0.0637(14) Uani 1 1 d . . . . .
H1GA H 0.278847 0.376834 0.369544 0.095 Uiso 1 1 calc R U . . .
H1GB H 0.295856 0.350687 0.324039 0.095 Uiso 1 1 calc R U . . .
H1GC H 0.324915 0.394342 0.344083 0.095 Uiso 1 1 calc R U . . .
C1H C 0.30339(18) 0.2898(2) 0.3926(2) 0.0840(19) Uani 1 1 d . . . . .
H1HA H 0.321146 0.266554 0.410268 0.126 Uiso 1 1 calc R U . . .
H1HB H 0.292193 0.275023 0.364365 0.126 Uiso 1 1 calc R U . . .
H1HC H 0.276856 0.300813 0.410627 0.126 Uiso 1 1 calc R U . . .
C96 C 0.4686(3) 0.3372(3) 0.2295(3) 0.029(3) Uani 0.70(3) 1 d D U P E 1
C97 C 0.4276(3) 0.3713(4) 0.2295(4) 0.036(2) Uani 0.70(3) 1 d D U P E 1
H97D H 0.436745 0.401142 0.214791 0.054 Uiso 0.70(3) 1 calc R U P E 1
H97E H 0.401688 0.357176 0.212588 0.054 Uiso 0.70(3) 1 calc R U P E 1
H97F H 0.417948 0.377658 0.260957 0.054 Uiso 0.70(3) 1 calc R U P E 1
C98 C 0.4779(4) 0.3265(5) 0.1780(3) 0.046(3) Uani 0.70(3) 1 d D U P E 1
H98D H 0.504098 0.304579 0.175242 0.069 Uiso 0.70(3) 1 calc R U P E 1
H98E H 0.450166 0.312202 0.164365 0.069 Uiso 0.70(3) 1 calc R U P E 1
H98F H 0.485223 0.356160 0.162036 0.069 Uiso 0.70(3) 1 calc R U P E 1
C99 C 0.4547(5) 0.2903(4) 0.2525(5) 0.044(3) Uani 0.70(3) 1 d D U P E 1
H99D H 0.481228 0.268566 0.252350 0.066 Uiso 0.70(3) 1 calc R U P E 1
H99E H 0.445090 0.296431 0.284005 0.066 Uiso 0.70(3) 1 calc R U P E 1
H99F H 0.428830 0.275949 0.235636 0.066 Uiso 0.70(3) 1 calc R U P E 1


_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 1.912(2) . ?
V1 O2 1.950(2) . ?
V1 N1 1.945(3) . ?
V1 N3 1.926(3) . ?
V1 C1 2.519(4) . ?
V2 O5 1.931(3) . ?
V2 O6 1.893(2) . ?
V2 N2 1.966(3) . ?
V2 N4 1.925(3) . ?
K1 O1 2.748(2) . ?
K1 O2 2.746(2) . ?
K1 O3 2.709(3) . ?
K1 O4 2.664(3) . ?
K1 C19 3.238(3) . ?
K1 C20 3.190(4) . ?
K1 C22 3.201(4) . ?
K1 C24 3.164(3) . ?
K1 C38 3.285(3) . ?
K1 C49 3.274(3) . ?
K1 C47A 3.399(12) . ?
K1 C57 3.485(8) . ?
K2 O5 2.806(3) . ?
K2 O6 2.896(3) . ?
K2 C64 3.287(4) . ?
K2 C65 3.241(4) . ?
K2 C67 3.280(4) . ?
K2 C69 3.253(4) . ?
K2 C83 3.093(4) . ?
K2 C94 3.423(4) . ?
K2 O7 2.821(4) . ?
K2 O8 2.664(3) . ?
K2 O7A 2.737(16) . ?
K2 O8A 2.680(14) . ?
O1 C38 1.361(4) . ?
O2 C49 1.348(4) . ?
O3 C60 1.439(5) . ?
O3 C61 1.398(5) . ?
O4 C62 1.410(5) . ?
O4 C63 1.401(5) . ?
C61 C62 1.473(6) . ?
O5 C83 1.347(4) . ?
O6 C94 1.360(4) . ?
N1 C1 1.345(4) . ?
N1 C3 1.431(4) . ?
N2 C2 1.341(4) . ?
N2 C11 1.448(4) . ?
N3 C19 1.433(4) . ?
N3 C29 1.405(4) . ?
N4 C64 1.444(5) . ?
N4 C74 1.403(5) . ?
C1 C2 1.225(5) . ?
C3 C4 1.401(5) . ?
C3 C8 1.405(5) . ?
C4 C5 1.392(5) . ?
C4 C9 1.503(5) . ?
C5 C6 1.377(5) . ?
C6 C7 1.378(5) . ?
C7 C8 1.397(5) . ?
C8 C10 1.509(5) . ?
C11 C12 1.402(5) . ?
C11 C16 1.390(5) . ?
C12 C13 1.391(6) . ?
C12 C17 1.495(6) . ?
C13 C14 1.375(7) . ?
C14 C15 1.375(7) . ?
C15 C16 1.396(5) . ?
C16 C18 1.494(6) . ?
C19 C20 1.398(5) . ?
C19 C24 1.408(5) . ?
C20 C21 1.403(5) . ?
C20 C36 1.510(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.400(5) . ?
C22 C25A 1.525(16) . ?
C22 C25 1.547(8) . ?
C23 C24 1.393(5) . ?
C24 C37 1.512(5) . ?
C29 C30 1.402(5) . ?
C29 C34 1.396(5) . ?
C30 C31 1.382(5) . ?
C31 C32 1.383(6) . ?
C32 C33 1.375(6) . ?
C32 C35 1.518(5) . ?
C33 C34 1.380(5) . ?
C36 C43 1.518(5) . ?
C37 C50 1.512(5) . ?
C38 C39 1.422(5) . ?
C38 C43 1.405(5) . ?
C39 C40 1.404(5) . ?
C39 C44A 1.613(15) . ?
C39 C44 1.489(10) . ?
C40 C41 1.376(6) . ?
C41 C42 1.373(6) . ?
C41 C48 1.536(6) . ?
C42 C43 1.381(5) . ?
C49 C50 1.414(5) . ?
C49 C54 1.419(5) . ?
C50 C51 1.395(5) . ?
C51 C52 1.385(6) . ?
C52 C53 1.383(6) . ?
C52 C59 1.516(6) . ?
C53 C54 1.406(5) . ?
C54 C55A 1.464(14) . ?
C54 C55 1.597(11) . ?
C64 C65 1.402(6) . ?
C64 C69 1.391(6) . ?
C65 C66 1.401(5) . ?
C65 C81 1.510(7) . ?
C66 C67 1.388(7) . ?
C67 C68 1.395(6) . ?
C67 C70A 1.541(6) . ?
C68 C69 1.407(5) . ?
C69 C82 1.509(6) . ?
C70A C71A 1.517(8) . ?
C70A C72A 1.535(6) . ?
C70A C73A 1.554(7) . ?
C74 C75 1.396(5) . ?
C74 C79 1.399(5) . ?
C75 C76 1.375(5) . ?
C76 C77 1.383(6) . ?
C77 C78 1.377(6) . ?
C77 C80 1.521(6) . ?
C78 C79 1.381(6) . ?
C81 C88 1.495(7) . ?
C82 C95 1.510(5) . ?
C83 C84 1.425(7) . ?
C83 C88 1.421(6) . ?
C84 C85 1.402(6) . ?
C84 C1E 1.528(7) . ?
C85 C86 1.378(9) . ?
C86 C87 1.361(9) . ?
C86 C93 1.510(7) . ?
C87 C88 1.413(7) . ?
C94 C95 1.410(5) . ?
C94 C103 1.409(5) . ?
C95 C100 1.382(5) . ?
C100 C101 1.386(6) . ?
C101 C102 1.382(6) . ?
C101 C104 1.522(6) . ?
C102 C103 1.391(5) . ?
C103 C96A 1.537(15) . ?
C103 C96 1.547(7) . ?
C109 C110 1.388(8) . ?
C109 C114 1.388(8) . ?
C109 C115 1.453(9) . ?
C110 C111 1.370(9) . ?
C111 C112 1.373(9) . ?
C112 C113 1.328(10) . ?
C113 C114 1.362(10) . ?
C116 C117 1.314(9) . ?
C116 C121 1.440(9) . ?
C116 C122 1.424(9) . ?
C117 C118 1.406(10) . ?
C118 C119 1.364(10) . ?
C119 C120 1.356(10) . ?
C120 C121 1.310(10) . ?
O7 C105 1.441(6) . ?
O7 C106 1.411(6) . ?
O8 C107 1.418(7) . ?
O8 C108 1.417(6) . ?
C106 C107 1.480(7) . ?
C25A C26A 1.529(10) . ?
C25A C27A 1.531(10) . ?
C25A C28A 1.514(11) . ?
C44A C45A 1.542(9) . ?
C44A C46A 1.553(9) . ?
C44A C47A 1.548(9) . ?
C55A C56A 1.546(8) . ?
C55A C57A 1.541(9) . ?
C55A C58A 1.538(8) . ?
C96A C97A 1.515(15) . ?
C96A C98A 1.547(16) . ?
C96A C99A 1.538(16) . ?
O7A C1A 1.426(17) . ?
O7A C1B 1.373(17) . ?
O8A C1C 1.411(19) . ?
O8A C1D 1.396(18) . ?
C1B C1C 1.476(19) . ?
C25 C26 1.529(8) . ?
C25 C27 1.527(8) . ?
C25 C28 1.519(8) . ?
C44 C45 1.542(7) . ?
C44 C46 1.552(7) . ?
C44 C47 1.543(7) . ?
C55 C56 1.548(7) . ?
C55 C57 1.542(8) . ?
C55 C58 1.536(8) . ?
C1E C1F 1.542(6) . ?
C1E C1G 1.524(6) . ?
C1E C1H 1.546(7) . ?
C96 C97 1.523(8) . ?
C96 C98 1.563(8) . ?
C96 C99 1.538(8) . ?

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 O2 93.18(10) . . ?
O1 V1 N1 124.60(11) . . ?
O1 V1 N3 109.58(11) . . ?
O1 V1 C1 105.32(11) . . ?
O2 V1 C1 137.38(11) . . ?
N1 V1 O2 106.77(11) . . ?
N1 V1 C1 31.88(11) . . ?
N3 V1 O2 104.53(11) . . ?
N3 V1 N1 114.06(12) . . ?
N3 V1 C1 104.73(11) . . ?
O5 V2 N2 102.12(12) . . ?
O6 V2 O5 99.01(11) . . ?
O6 V2 N2 122.37(11) . . ?
O6 V2 N4 108.79(12) . . ?
N4 V2 O5 104.92(13) . . ?
N4 V2 N2 116.20(12) . . ?
O1 K1 C19 63.38(8) . . ?
O1 K1 C20 61.97(8) . . ?
O1 K1 C22 106.92(8) . . ?
O1 K1 C24 86.27(8) . . ?
O1 K1 C38 24.03(7) . . ?
O1 K1 C49 85.28(8) . . ?
O1 K1 C47A 56.8(2) . . ?
O1 K1 C57 81.0(2) . . ?
O2 K1 O1 61.41(7) . . ?
O2 K1 C19 62.47(8) . . ?
O2 K1 C20 84.73(8) . . ?
O2 K1 C22 107.31(8) . . ?
O2 K1 C24 62.17(8) . . ?
O2 K1 C38 85.40(8) . . ?
O2 K1 C49 23.87(7) . . ?
O2 K1 C47A 83.8(3) . . ?
O2 K1 C57 55.41(14) . . ?
O3 K1 O1 114.17(9) . . ?
O3 K1 O2 163.99(9) . . ?
O3 K1 C19 131.16(10) . . ?
O3 K1 C20 107.15(10) . . ?
O3 K1 C22 88.69(10) . . ?
O3 K1 C24 133.84(10) . . ?
O3 K1 C38 91.54(9) . . ?
O3 K1 C49 154.74(10) . . ?
O3 K1 C47A 81.4(3) . . ?
O3 K1 C57 109.52(15) . . ?
O4 K1 O1 144.60(10) . . ?
O4 K1 O2 112.10(9) . . ?
O4 K1 O3 61.56(10) . . ?
O4 K1 C19 148.43(11) . . ?
O4 K1 C20 152.74(10) . . ?
O4 K1 C22 108.03(10) . . ?
O4 K1 C24 123.13(11) . . ?
O4 K1 C38 140.00(11) . . ?
O4 K1 C49 93.21(9) . . ?
O4 K1 C47A 88.6(2) . . ?
O4 K1 C57 69.4(2) . . ?
C19 K1 C38 71.53(9) . . ?
C19 K1 C49 71.06(9) . . ?
C19 K1 C47A 119.9(2) . . ?
C19 K1 C57 117.46(16) . . ?
C20 K1 C19 25.11(9) . . ?
C20 K1 C22 44.96(9) . . ?
C20 K1 C38 59.10(9) . . ?
C20 K1 C49 96.06(9) . . ?
C20 K1 C47A 115.3(2) . . ?
C20 K1 C57 135.94(18) . . ?
C22 K1 C19 51.99(8) . . ?
C22 K1 C38 99.67(10) . . ?
C22 K1 C49 101.32(9) . . ?
C22 K1 C47A 153.7(3) . . ?
C22 K1 C57 155.50(17) . . ?
C24 K1 C19 25.37(9) . . ?
C24 K1 C20 44.91(9) . . ?
C24 K1 C22 45.16(9) . . ?
C24 K1 C38 96.87(9) . . ?
C24 K1 C49 59.57(9) . . ?
C24 K1 C47A 139.4(3) . . ?
C24 K1 C57 114.50(14) . . ?
C38 K1 C47A 56.6(2) . . ?
C38 K1 C57 96.2(2) . . ?
C49 K1 C38 109.25(9) . . ?
C49 K1 C47A 97.8(3) . . ?
C49 K1 C57 55.51(14) . . ?
O5 K2 O6 61.31(7) . . ?
O5 K2 C64 62.14(10) . . ?
O5 K2 C65 62.06(10) . . ?
O5 K2 C67 106.09(10) . . ?
O5 K2 C69 83.89(10) . . ?
O5 K2 C83 25.82(9) . . ?
O5 K2 C94 84.23(8) . . ?
O5 K2 O7 120.31(12) . . ?
O6 K2 C64 62.36(8) . . ?
O6 K2 C65 84.91(9) . . ?
O6 K2 C67 104.91(10) . . ?
O6 K2 C69 60.83(8) . . ?
O6 K2 C83 87.13(9) . . ?
O6 K2 C94 22.96(7) . . ?
C64 K2 C94 70.12(10) . . ?
C65 K2 C64 24.79(11) . . ?
C65 K2 C67 44.07(11) . . ?
C65 K2 C69 43.83(12) . . ?
C65 K2 C94 94.88(11) . . ?
C67 K2 C64 50.88(10) . . ?
C67 K2 C94 98.30(11) . . ?
C69 K2 C64 24.56(10) . . ?
C69 K2 C67 44.09(10) . . ?
C69 K2 C94 58.17(10) . . ?
C83 K2 C64 72.09(13) . . ?
C83 K2 C65 60.29(13) . . ?
C83 K2 C67 100.44(13) . . ?
C83 K2 C69 96.59(12) . . ?
C83 K2 C94 110.03(10) . . ?
O7 K2 O6 152.67(13) . . ?
O7 K2 C64 144.66(13) . . ?
O7 K2 C65 120.92(13) . . ?
O7 K2 C67 100.60(14) . . ?
O7 K2 C69 143.89(14) . . ?
O7 K2 C83 97.86(13) . . ?
O7 K2 C94 142.63(11) . . ?
O8 K2 O5 151.81(12) . . ?
O8 K2 O6 104.61(9) . . ?
O8 K2 C64 136.10(12) . . ?
O8 K2 C65 144.85(13) . . ?
O8 K2 C67 101.09(13) . . ?
O8 K2 C69 111.57(12) . . ?
O8 K2 C83 151.79(14) . . ?
O8 K2 C94 84.60(9) . . ?
O8 K2 O7 60.32(11) . . ?
O7A K2 O5 122.1(6) . . ?
O7A K2 O6 162.7(6) . . ?
O7A K2 C64 134.9(6) . . ?
O7A K2 C65 111.9(6) . . ?
O7A K2 C67 90.6(7) . . ?
O7A K2 C69 134.3(7) . . ?
O7A K2 C83 97.6(5) . . ?
O7A K2 C94 148.7(5) . . ?
O8A K2 O5 169.5(5) . . ?
O8A K2 O6 113.0(4) . . ?
O8A K2 C64 124.5(5) . . ?
O8A K2 C65 127.7(5) . . ?
O8A K2 C67 83.7(5) . . ?
O8A K2 C69 101.2(4) . . ?
O8A K2 C83 157.9(4) . . ?
O8A K2 C94 90.6(4) . . ?
O8A K2 O7A 60.5(6) . . ?
V1 O1 K1 97.05(9) . . ?
C38 O1 V1 147.7(2) . . ?
C38 O1 K1 100.66(18) . . ?
V1 O2 K1 96.21(9) . . ?
C49 O2 V1 150.8(2) . . ?
C49 O2 K1 100.63(18) . . ?
C60 O3 K1 118.4(3) . . ?
C61 O3 K1 111.9(2) . . ?
C61 O3 C60 113.4(4) . . ?
C62 O4 K1 119.6(2) . . ?
C63 O4 K1 120.5(3) . . ?
C63 O4 C62 113.3(4) . . ?
O3 C61 C62 111.3(4) . . ?
O4 C62 C61 110.4(3) . . ?
V2 O5 K2 95.20(11) . . ?
C83 O5 V2 157.3(3) . . ?
C83 O5 K2 89.1(2) . . ?
V2 O6 K2 93.21(9) . . ?
C94 O6 V2 151.0(2) . . ?
C94 O6 K2 100.85(18) . . ?
C1 N1 V1 98.3(2) . . ?
C1 N1 C3 120.3(3) . . ?
C3 N1 V1 140.6(2) . . ?
C2 N2 V2 110.0(2) . . ?
C2 N2 C11 116.3(3) . . ?
C11 N2 V2 133.4(2) . . ?
C19 N3 V1 103.0(2) . . ?
C29 N3 V1 140.9(2) . . ?
C29 N3 C19 115.9(3) . . ?
C64 N4 V2 104.1(2) . . ?
C74 N4 V2 137.8(2) . . ?
C74 N4 C64 116.1(3) . . ?
N1 C1 V1 49.83(17) . . ?
C2 C1 V1 146.4(3) . . ?
C2 C1 N1 163.2(4) . . ?
C1 C2 N2 161.3(4) . . ?
C4 C3 N1 121.0(3) . . ?
C4 C3 C8 120.7(3) . . ?
C8 C3 N1 118.2(3) . . ?
C3 C4 C9 122.2(3) . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 C9 119.1(3) . . ?
C6 C5 C4 121.4(4) . . ?
C5 C6 C7 119.5(4) . . ?
C6 C7 C8 121.5(4) . . ?
C3 C8 C10 121.5(3) . . ?
C7 C8 C3 118.3(3) . . ?
C7 C8 C10 120.2(3) . . ?
C12 C11 N2 118.6(3) . . ?
C16 C11 N2 120.0(3) . . ?
C16 C11 C12 121.4(4) . . ?
C11 C12 C17 121.1(4) . . ?
C13 C12 C11 117.7(4) . . ?
C13 C12 C17 121.2(4) . . ?
C14 C13 C12 121.6(4) . . ?
C15 C14 C13 119.9(4) . . ?
C14 C15 C16 120.8(4) . . ?
C11 C16 C15 118.6(4) . . ?
C11 C16 C18 122.0(4) . . ?
C15 C16 C18 119.4(4) . . ?
N3 C19 K1 118.2(2) . . ?
C20 C19 K1 75.53(19) . . ?
C20 C19 N3 120.1(3) . . ?
C20 C19 C24 119.8(3) . . ?
C24 C19 K1 74.37(18) . . ?
C24 C19 N3 120.1(3) . . ?
C19 C20 K1 79.4(2) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 C36 120.5(3) . . ?
C21 C20 K1 76.2(2) . . ?
C21 C20 C36 120.4(3) . . ?
C36 C20 K1 113.7(2) . . ?
C22 C21 C20 122.0(3) . . ?
C21 C22 K1 75.9(2) . . ?
C21 C22 C23 117.4(3) . . ?
C21 C22 C25A 119.5(6) . . ?
C21 C22 C25 122.9(4) . . ?
C23 C22 K1 74.6(2) . . ?
C23 C22 C25A 123.0(6) . . ?
C23 C22 C25 119.7(4) . . ?
C25A C22 K1 121.3(5) . . ?
C25 C22 K1 118.7(3) . . ?
C24 C23 C22 122.1(3) . . ?
C19 C24 K1 80.26(19) . . ?
C19 C24 C37 119.9(3) . . ?
C23 C24 K1 76.07(19) . . ?
C23 C24 C19 119.1(3) . . ?
C23 C24 C37 120.9(3) . . ?
C37 C24 K1 113.7(2) . . ?
C30 C29 N3 120.7(3) . . ?
C34 C29 N3 122.2(3) . . ?
C34 C29 C30 117.1(3) . . ?
C31 C30 C29 120.2(4) . . ?
C30 C31 C32 122.5(4) . . ?
C31 C32 C35 122.2(4) . . ?
C33 C32 C31 116.9(4) . . ?
C33 C32 C35 120.9(4) . . ?
C32 C33 C34 122.0(4) . . ?
C33 C34 C29 121.1(4) . . ?
C20 C36 C43 114.8(3) . . ?
C24 C37 C50 115.6(3) . . ?
O1 C38 K1 55.31(15) . . ?
O1 C38 C39 119.9(3) . . ?
O1 C38 C43 120.2(3) . . ?
C39 C38 K1 110.3(2) . . ?
C43 C38 K1 101.5(2) . . ?
C43 C38 C39 120.0(3) . . ?
C38 C39 C44A 121.4(5) . . ?
C38 C39 C44 123.5(4) . . ?
C40 C39 C38 116.7(4) . . ?
C40 C39 C44A 121.7(5) . . ?
C40 C39 C44 119.8(4) . . ?
C41 C40 C39 123.6(4) . . ?
C40 C41 C48 120.6(4) . . ?
C42 C41 C40 117.9(4) . . ?
C42 C41 C48 121.5(4) . . ?
C41 C42 C43 122.3(4) . . ?
C38 C43 C36 122.0(3) . . ?
C42 C43 C36 118.4(4) . . ?
C42 C43 C38 119.5(4) . . ?
O2 C49 K1 55.50(15) . . ?
O2 C49 C50 120.0(3) . . ?
O2 C49 C54 120.4(3) . . ?
C50 C49 K1 100.8(2) . . ?
C50 C49 C54 119.5(3) . . ?
C54 C49 K1 110.3(2) . . ?
C49 C50 C37 122.9(3) . . ?
C51 C50 C37 117.6(3) . . ?
C51 C50 C49 119.5(3) . . ?
C52 C51 C50 122.3(4) . . ?
C51 C52 C59 120.6(4) . . ?
C53 C52 C51 117.5(4) . . ?
C53 C52 C59 121.8(4) . . ?
C52 C53 C54 123.5(4) . . ?
C49 C54 C55A 125.7(5) . . ?
C49 C54 C55 120.4(4) . . ?
C53 C54 C49 117.7(3) . . ?
C53 C54 C55A 116.6(5) . . ?
C53 C54 C55 121.9(4) . . ?
N4 C64 K2 116.5(2) . . ?
C65 C64 K2 75.8(2) . . ?
C65 C64 N4 120.0(4) . . ?
C69 C64 K2 76.4(2) . . ?
C69 C64 N4 119.6(4) . . ?
C69 C64 C65 120.4(4) . . ?
C64 C65 K2 79.4(2) . . ?
C64 C65 C81 121.1(4) . . ?
C66 C65 K2 77.1(2) . . ?
C66 C65 C64 118.6(4) . . ?
C66 C65 C81 120.2(4) . . ?
C81 C65 K2 109.3(3) . . ?
C67 C66 C65 122.7(5) . . ?
C66 C67 K2 75.7(2) . . ?
C66 C67 C68 117.2(4) . . ?
C66 C67 C70A 119.8(4) . . ?
C68 C67 K2 75.7(2) . . ?
C68 C67 C70A 123.0(5) . . ?
C70A C67 K2 119.2(3) . . ?
C67 C68 C69 122.1(4) . . ?
C64 C69 K2 79.1(2) . . ?
C64 C69 C68 118.9(4) . . ?
C64 C69 C82 121.3(3) . . ?
C68 C69 K2 76.7(2) . . ?
C68 C69 C82 119.8(4) . . ?
C82 C69 K2 113.1(2) . . ?
C67 C70A C73A 111.7(4) . . ?
C71A C70A C67 110.8(4) . . ?
C71A C70A C72A 110.4(5) . . ?
C71A C70A C73A 108.5(4) . . ?
C72A C70A C67 108.2(3) . . ?
C72A C70A C73A 107.2(4) . . ?
C75 C74 N4 120.3(3) . . ?
C75 C74 C79 116.8(4) . . ?
C79 C74 N4 122.9(3) . . ?
C76 C75 C74 121.0(4) . . ?
C75 C76 C77 122.1(4) . . ?
C76 C77 C80 122.0(4) . . ?
C78 C77 C76 117.2(4) . . ?
C78 C77 C80 120.9(4) . . ?
C77 C78 C79 121.8(4) . . ?
C78 C79 C74 121.1(4) . . ?
C88 C81 C65 112.9(4) . . ?
C69 C82 C95 114.8(3) . . ?
O5 C83 K2 65.1(2) . . ?
O5 C83 C84 120.1(4) . . ?
O5 C83 C88 119.8(5) . . ?
C84 C83 K2 100.7(2) . . ?
C88 C83 K2 101.4(3) . . ?
C88 C83 C84 120.0(4) . . ?
C83 C84 C1E 122.2(4) . . ?
C85 C84 C83 116.9(5) . . ?
C85 C84 C1E 120.8(5) . . ?
C86 C85 C84 124.6(6) . . ?
C85 C86 C93 122.0(7) . . ?
C87 C86 C85 116.8(5) . . ?
C87 C86 C93 121.2(7) . . ?
C86 C87 C88 123.9(6) . . ?
C83 C88 C81 122.1(4) . . ?
C87 C88 C81 120.2(5) . . ?
C87 C88 C83 117.7(5) . . ?
O6 C94 K2 56.19(16) . . ?
O6 C94 C95 119.2(3) . . ?
O6 C94 C103 121.1(3) . . ?
C95 C94 K2 96.4(2) . . ?
C103 C94 K2 113.7(2) . . ?
C103 C94 C95 119.6(3) . . ?
C94 C95 C82 121.8(3) . . ?
C100 C95 C82 118.5(4) . . ?
C100 C95 C94 119.6(4) . . ?
C95 C100 C101 122.1(4) . . ?
C100 C101 C104 121.8(4) . . ?
C102 C101 C100 116.5(4) . . ?
C102 C101 C104 121.7(4) . . ?
C101 C102 C103 124.6(4) . . ?
C94 C103 C96A 126.6(10) . . ?
C94 C103 C96 123.1(4) . . ?
C102 C103 C94 116.9(3) . . ?
C102 C103 C96A 116.5(10) . . ?
C102 C103 C96 120.0(5) . . ?
C110 C109 C115 122.5(7) . . ?
C114 C109 C110 118.4(7) . . ?
C114 C109 C115 119.1(7) . . ?
C111 C110 C109 120.0(7) . . ?
C110 C111 C112 121.4(8) . . ?
C113 C112 C111 117.0(9) . . ?
C112 C113 C114 125.0(9) . . ?
C113 C114 C109 118.1(8) . . ?
C117 C116 C121 117.5(8) . . ?
C117 C116 C122 125.0(8) . . ?
C122 C116 C121 117.5(7) . . ?
C116 C117 C118 125.8(8) . . ?
C119 C118 C117 114.6(8) . . ?
C120 C119 C118 119.6(9) . . ?
C121 C120 C119 126.2(9) . . ?
C120 C121 C116 116.0(8) . . ?
C105 O7 K2 126.2(4) . . ?
C106 O7 K2 113.8(3) . . ?
C106 O7 C105 112.5(5) . . ?
C107 O8 K2 118.6(3) . . ?
C108 O8 K2 108.7(4) . . ?
C108 O8 C107 111.9(5) . . ?
O7 C106 C107 109.5(5) . . ?
O8 C107 C106 108.6(6) . . ?
C22 C25A C26A 111.5(10) . . ?
C22 C25A C27A 106.5(9) . . ?
C26A C25A C27A 109.3(9) . . ?
C28A C25A C22 112.5(10) . . ?
C28A C25A C26A 109.4(9) . . ?
C28A C25A C27A 107.5(9) . . ?
C45A C44A C39 107.0(11) . . ?
C45A C44A C46A 106.6(7) . . ?
C45A C44A C47A 109.0(8) . . ?
C46A C44A C39 114.2(9) . . ?
C47A C44A C39 113.1(9) . . ?
C47A C44A C46A 106.7(8) . . ?
C44A C47A K1 115.6(8) . . ?
C54 C55A C56A 113.0(11) . . ?
C54 C55A C57A 107.4(9) . . ?
C54 C55A C58A 112.7(9) . . ?
C57A C55A C56A 109.1(7) . . ?
C58A C55A C56A 107.4(7) . . ?
C58A C55A C57A 107.1(7) . . ?
C103 C96A C98A 110.8(18) . . ?
C103 C96A C99A 104.3(18) . . ?
C97A C96A C103 111.1(19) . . ?
C97A C96A C98A 109.9(16) . . ?
C97A C96A C99A 112.0(18) . . ?
C99A C96A C98A 108.7(17) . . ?
C1A O7A K2 119.2(15) . . ?
C1B O7A K2 117.0(12) . . ?
C1B O7A C1A 123.8(18) . . ?
C1C O8A K2 114.2(17) . . ?
C1D O8A K2 111.5(18) . . ?
C1D O8A C1C 120(2) . . ?
O7A C1B C1C 117.8(17) . . ?
O8A C1C K2 44.3(12) . . ?
O8A C1C C1B 113(2) . . ?
C1B C1C K2 80.8(12) . . ?
O8A C1D K2 46.3(13) . . ?
C26 C25 C22 111.0(5) . . ?
C27 C25 C22 110.1(5) . . ?
C27 C25 C26 109.6(6) . . ?
C28 C25 C22 109.6(5) . . ?
C28 C25 C26 109.3(5) . . ?
C28 C25 C27 107.1(5) . . ?
C39 C44 C45 114.9(6) . . ?
C39 C44 C46 111.8(6) . . ?
C39 C44 C47 107.2(6) . . ?
C45 C44 C46 106.7(5) . . ?
C45 C44 C47 109.4(6) . . ?
C47 C44 C46 106.7(6) . . ?
C56 C55 C54 108.7(9) . . ?
C57 C55 C54 111.9(7) . . ?
C57 C55 C56 108.6(6) . . ?
C58 C55 C54 112.8(7) . . ?
C58 C55 C56 107.3(6) . . ?
C58 C55 C57 107.2(6) . . ?
C55 C57 K1 114.3(5) . . ?
C84 C1E C1F 112.5(4) . . ?
C84 C1E C1H 113.5(4) . . ?
C1F C1E C1H 105.9(4) . . ?
C1G C1E C84 109.2(4) . . ?
C1G C1E C1F 108.3(4) . . ?
C1G C1E C1H 107.3(4) . . ?
C103 C96 C98 110.0(7) . . ?
C97 C96 C103 114.2(6) . . ?
C97 C96 C98 104.7(6) . . ?
C97 C96 C99 110.0(7) . . ?
C99 C96 C103 110.1(7) . . ?
C99 C96 C98 107.5(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
V1 O1 C38 K1 -122.1(4) . . . . ?
V1 O1 C38 C39 142.8(3) . . . . ?
V1 O1 C38 C43 -39.1(6) . . . . ?
V1 O2 C49 K1 124.1(5) . . . . ?
V1 O2 C49 C50 41.8(6) . . . . ?
V1 O2 C49 C54 -141.0(4) . . . . ?
V1 N1 C1 C2 167.3(12) . . . . ?
V1 N1 C3 C4 111.5(4) . . . . ?
V1 N1 C3 C8 -65.2(5) . . . . ?
V1 N3 C19 K1 3.3(3) . . . . ?
V1 N3 C19 C20 -85.7(3) . . . . ?
V1 N3 C19 C24 90.8(3) . . . . ?
V1 N3 C29 C30 8.1(6) . . . . ?
V1 N3 C29 C34 -169.6(3) . . . . ?
V1 C1 C2 N2 -81.8(13) . . . . ?
V2 O5 C83 K2 -101.3(7) . . . . ?
V2 O5 C83 C84 170.5(5) . . . . ?
V2 O5 C83 C88 -12.2(9) . . . . ?
V2 O6 C94 K2 117.6(4) . . . . ?
V2 O6 C94 C95 40.3(6) . . . . ?
V2 O6 C94 C103 -143.2(4) . . . . ?
V2 N2 C11 C12 -111.7(3) . . . . ?
V2 N2 C11 C16 68.3(5) . . . . ?
V2 N4 C64 K2 -2.9(3) . . . . ?
V2 N4 C64 C65 -91.3(4) . . . . ?
V2 N4 C64 C69 85.9(4) . . . . ?
V2 N4 C74 C75 9.8(7) . . . . ?
V2 N4 C74 C79 -171.7(4) . . . . ?
K1 O1 C38 C39 -95.1(3) . . . . ?
K1 O1 C38 C43 83.0(3) . . . . ?
K1 O2 C49 C50 -82.3(3) . . . . ?
K1 O2 C49 C54 94.9(3) . . . . ?
K1 O3 C61 C62 53.9(4) . . . . ?
K1 O4 C62 C61 27.8(5) . . . . ?
K1 C19 C20 C21 67.5(3) . . . . ?
K1 C19 C20 C36 -111.3(3) . . . . ?
K1 C19 C24 C23 -68.0(3) . . . . ?
K1 C19 C24 C37 111.9(3) . . . . ?
K1 C20 C21 C22 68.7(3) . . . . ?
K1 C20 C36 C43 19.7(4) . . . . ?
K1 C22 C23 C24 69.3(3) . . . . ?
K1 C22 C25A C26A -42.1(10) . . . . ?
K1 C22 C25A C27A -161.2(7) . . . . ?
K1 C22 C25A C28A 81.3(8) . . . . ?
K1 C22 C25 C26 -91.2(5) . . . . ?
K1 C22 C25 C27 147.2(4) . . . . ?
K1 C22 C25 C28 29.6(6) . . . . ?
K1 C24 C37 C50 -15.6(3) . . . . ?
K1 C38 C39 C40 116.5(3) . . . . ?
K1 C38 C39 C44A -58.4(6) . . . . ?
K1 C38 C39 C44 -63.4(5) . . . . ?
K1 C38 C43 C36 61.9(3) . . . . ?
K1 C38 C43 C42 -121.5(3) . . . . ?
K1 C49 C50 C37 -61.2(3) . . . . ?
K1 C49 C50 C51 120.8(3) . . . . ?
K1 C49 C54 C53 -114.9(3) . . . . ?
K1 C49 C54 C55A 66.3(6) . . . . ?
K1 C49 C54 C55 64.0(5) . . . . ?
K2 O5 C83 C84 -88.2(4) . . . . ?
K2 O5 C83 C88 89.1(3) . . . . ?
K2 O6 C94 C95 -77.3(3) . . . . ?
K2 O6 C94 C103 99.3(3) . . . . ?
K2 C64 C65 C66 68.9(4) . . . . ?
K2 C64 C65 C81 -106.3(4) . . . . ?
K2 C64 C69 C68 -68.0(3) . . . . ?
K2 C64 C69 C82 110.5(3) . . . . ?
K2 C65 C66 C67 69.2(4) . . . . ?
K2 C65 C81 C88 19.3(4) . . . . ?
K2 C67 C68 C69 68.9(4) . . . . ?
K2 C67 C70A C71A -35.6(5) . . . . ?
K2 C67 C70A C72A -156.7(4) . . . . ?
K2 C67 C70A C73A 85.5(5) . . . . ?
K2 C69 C82 C95 -19.8(4) . . . . ?
K2 C83 C84 C85 109.2(3) . . . . ?
K2 C83 C84 C1E -73.1(4) . . . . ?
K2 C83 C88 C81 69.0(4) . . . . ?
K2 C83 C88 C87 -109.6(4) . . . . ?
K2 C94 C95 C82 -68.4(3) . . . . ?
K2 C94 C95 C100 114.6(3) . . . . ?
K2 C94 C103 C102 -105.5(3) . . . . ?
K2 C94 C103 C96A 72.0(12) . . . . ?
K2 C94 C103 C96 72.5(5) . . . . ?
K2 O7 C106 C107 44.3(7) . . . . ?
K2 O8 C107 C106 49.3(10) . . . . ?
K2 O7A C1B C1C 9(5) . . . . ?
K2 O8A C1C C1B -46(5) . . . . ?
O1 C38 C39 C40 177.4(3) . . . . ?
O1 C38 C39 C44A 2.4(7) . . . . ?
O1 C38 C39 C44 -2.5(6) . . . . ?
O1 C38 C43 C36 5.5(5) . . . . ?
O1 C38 C43 C42 -177.9(3) . . . . ?
O2 C49 C50 C37 -5.0(5) . . . . ?
O2 C49 C50 C51 177.0(3) . . . . ?
O2 C49 C54 C53 -176.1(3) . . . . ?
O2 C49 C54 C55A 5.2(7) . . . . ?
O2 C49 C54 C55 2.8(6) . . . . ?
O3 C61 C62 O4 -54.5(5) . . . . ?
C60 O3 C61 C62 -168.9(4) . . . . ?
C63 O4 C62 C61 179.3(5) . . . . ?
O5 V2 O6 K2 -28.60(11) . . . . ?
O5 V2 O6 C94 -147.9(4) . . . . ?
O5 C83 C84 C85 176.5(4) . . . . ?
O5 C83 C84 C1E -5.8(6) . . . . ?
O5 C83 C88 C81 1.3(6) . . . . ?
O5 C83 C88 C87 -177.3(4) . . . . ?
O6 C94 C95 C82 -13.8(5) . . . . ?
O6 C94 C95 C100 169.2(3) . . . . ?
O6 C94 C103 C102 -169.0(3) . . . . ?
O6 C94 C103 C96A 8.4(13) . . . . ?
O6 C94 C103 C96 8.9(6) . . . . ?
N1 C1 C2 N2 115.8(14) . . . . ?
N1 C3 C4 C5 -177.8(3) . . . . ?
N1 C3 C4 C9 -1.5(5) . . . . ?
N1 C3 C8 C7 178.5(3) . . . . ?
N1 C3 C8 C10 1.2(5) . . . . ?
N2 V2 O6 K2 -139.21(11) . . . . ?
N2 V2 O6 C94 101.5(4) . . . . ?
N2 C11 C12 C13 -179.7(3) . . . . ?
N2 C11 C12 C17 1.5(5) . . . . ?
N2 C11 C16 C15 178.3(3) . . . . ?
N2 C11 C16 C18 -0.5(6) . . . . ?
N3 C19 C20 K1 114.4(3) . . . . ?
N3 C19 C20 C21 -178.0(3) . . . . ?
N3 C19 C20 C36 3.1(5) . . . . ?
N3 C19 C24 K1 -113.8(3) . . . . ?
N3 C19 C24 C23 178.2(3) . . . . ?
N3 C19 C24 C37 -2.0(5) . . . . ?
N3 C29 C30 C31 -174.9(3) . . . . ?
N3 C29 C34 C33 175.2(4) . . . . ?
N4 V2 O6 K2 80.63(12) . . . . ?
N4 V2 O6 C94 -38.7(5) . . . . ?
N4 C64 C65 K2 112.7(3) . . . . ?
N4 C64 C65 C66 -178.4(4) . . . . ?
N4 C64 C65 C81 6.4(6) . . . . ?
N4 C64 C69 K2 -113.0(3) . . . . ?
N4 C64 C69 C68 179.0(3) . . . . ?
N4 C64 C69 C82 -2.5(6) . . . . ?
N4 C74 C75 C76 177.3(4) . . . . ?
N4 C74 C79 C78 -177.9(5) . . . . ?
C1 N1 C3 C4 -55.8(4) . . . . ?
C1 N1 C3 C8 127.5(3) . . . . ?
C2 N2 C11 C12 75.6(4) . . . . ?
C2 N2 C11 C16 -104.4(4) . . . . ?
C3 N1 C1 V1 171.9(4) . . . . ?
C3 N1 C1 C2 -20.8(14) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C3 C8 C7 1.8(5) . . . . ?
C4 C3 C8 C10 -175.6(3) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 C3 -0.9(5) . . . . ?
C6 C7 C8 C10 176.5(3) . . . . ?
C8 C3 C4 C5 -1.2(5) . . . . ?
C8 C3 C4 C9 175.1(3) . . . . ?
C9 C4 C5 C6 -176.8(3) . . . . ?
C11 N2 C2 C1 -6.5(13) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C12 C11 C16 C15 -1.8(6) . . . . ?
C12 C11 C16 C18 179.4(4) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C14 C15 C16 C11 1.8(6) . . . . ?
C14 C15 C16 C18 -179.3(4) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
C16 C11 C12 C17 -178.4(4) . . . . ?
C17 C12 C13 C14 179.9(4) . . . . ?
C19 N3 C29 C30 -178.3(3) . . . . ?
C19 N3 C29 C34 4.0(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C19 C20 C36 C43 111.1(4) . . . . ?
C19 C24 C37 C50 -107.9(4) . . . . ?
C20 C19 C24 K1 62.7(3) . . . . ?
C20 C19 C24 C23 -5.3(5) . . . . ?
C20 C19 C24 C37 174.6(3) . . . . ?
C20 C21 C22 K1 -68.4(3) . . . . ?
C20 C21 C22 C23 -4.4(5) . . . . ?
C20 C21 C22 C25A 173.3(6) . . . . ?
C20 C21 C22 C25 176.3(4) . . . . ?
C20 C36 C43 C38 -63.0(4) . . . . ?
C20 C36 C43 C42 120.4(4) . . . . ?
C21 C20 C36 C43 -67.8(4) . . . . ?
C21 C22 C23 C24 4.5(5) . . . . ?
C21 C22 C25A C26A 48.9(10) . . . . ?
C21 C22 C25A C27A -70.2(9) . . . . ?
C21 C22 C25A C28A 172.3(7) . . . . ?
C21 C22 C25 C26 0.1(7) . . . . ?
C21 C22 C25 C27 -121.5(5) . . . . ?
C21 C22 C25 C28 121.0(5) . . . . ?
C22 C23 C24 K1 -70.1(3) . . . . ?
C22 C23 C24 C19 0.2(5) . . . . ?
C22 C23 C24 C37 -179.6(3) . . . . ?
C23 C22 C25A C26A -133.5(8) . . . . ?
C23 C22 C25A C27A 107.3(8) . . . . ?
C23 C22 C25A C28A -10.2(10) . . . . ?
C23 C22 C25 C26 -179.2(5) . . . . ?
C23 C22 C25 C27 59.2(6) . . . . ?
C23 C22 C25 C28 -58.3(6) . . . . ?
C23 C24 C37 C50 71.9(4) . . . . ?
C24 C19 C20 K1 -62.1(3) . . . . ?
C24 C19 C20 C21 5.5(5) . . . . ?
C24 C19 C20 C36 -173.4(3) . . . . ?
C24 C37 C50 C49 59.8(4) . . . . ?
C24 C37 C50 C51 -122.2(3) . . . . ?
C29 N3 C19 K1 -172.6(2) . . . . ?
C29 N3 C19 C20 98.4(4) . . . . ?
C29 N3 C19 C24 -85.1(4) . . . . ?
C29 C30 C31 C32 -0.8(6) . . . . ?
C30 C29 C34 C33 -2.6(6) . . . . ?
C30 C31 C32 C33 -1.8(6) . . . . ?
C30 C31 C32 C35 177.7(4) . . . . ?
C31 C32 C33 C34 2.2(6) . . . . ?
C32 C33 C34 C29 0.0(6) . . . . ?
C34 C29 C30 C31 2.9(5) . . . . ?
C35 C32 C33 C34 -177.4(4) . . . . ?
C36 C20 C21 C22 178.3(3) . . . . ?
C37 C50 C51 C52 -178.9(3) . . . . ?
C38 C39 C40 C41 0.2(6) . . . . ?
C38 C39 C44A C45A -69.7(9) . . . . ?
C38 C39 C44A C46A 172.7(7) . . . . ?
C38 C39 C44A C47A 50.3(11) . . . . ?
C38 C39 C44 C45 -41.7(8) . . . . ?
C38 C39 C44 C46 -163.4(5) . . . . ?
C38 C39 C44 C47 80.1(7) . . . . ?
C39 C38 C43 C36 -176.4(3) . . . . ?
C39 C38 C43 C42 0.2(5) . . . . ?
C39 C40 C41 C42 0.9(6) . . . . ?
C39 C40 C41 C48 179.6(4) . . . . ?
C39 C44A C47A K1 -12.3(11) . . . . ?
C40 C39 C44A C45A 115.6(8) . . . . ?
C40 C39 C44A C46A -2.1(10) . . . . ?
C40 C39 C44A C47A -124.4(8) . . . . ?
C40 C39 C44 C45 138.4(6) . . . . ?
C40 C39 C44 C46 16.7(8) . . . . ?
C40 C39 C44 C47 -99.8(6) . . . . ?
C40 C41 C42 C43 -1.5(6) . . . . ?
C41 C42 C43 C36 177.7(4) . . . . ?
C41 C42 C43 C38 1.0(6) . . . . ?
C43 C38 C39 C40 -0.8(5) . . . . ?
C43 C38 C39 C44A -175.7(6) . . . . ?
C43 C38 C39 C44 179.3(4) . . . . ?
C48 C41 C42 C43 179.7(4) . . . . ?
C49 C50 C51 C52 -0.8(5) . . . . ?
C49 C54 C55A C56A 41.5(10) . . . . ?
C49 C54 C55A C57A -78.8(9) . . . . ?
C49 C54 C55A C58A 163.5(7) . . . . ?
C49 C54 C55 C56 64.2(7) . . . . ?
C49 C54 C55 C57 -55.8(8) . . . . ?
C49 C54 C55 C58 -176.8(6) . . . . ?
C50 C49 C54 C53 1.1(5) . . . . ?
C50 C49 C54 C55A -177.6(6) . . . . ?
C50 C49 C54 C55 -180.0(5) . . . . ?
C50 C51 C52 C53 0.8(6) . . . . ?
C50 C51 C52 C59 179.7(4) . . . . ?
C51 C52 C53 C54 0.2(6) . . . . ?
C52 C53 C54 C49 -1.2(6) . . . . ?
C52 C53 C54 C55A 177.7(6) . . . . ?
C52 C53 C54 C55 179.9(5) . . . . ?
C53 C54 C55A C56A -137.2(7) . . . . ?
C53 C54 C55A C57A 102.4(8) . . . . ?
C53 C54 C55A C58A -15.3(10) . . . . ?
C53 C54 C55 C56 -117.0(6) . . . . ?
C53 C54 C55 C57 123.1(6) . . . . ?
C53 C54 C55 C58 2.0(8) . . . . ?
C54 C49 C50 C37 177.8(3) . . . . ?
C54 C49 C50 C51 -0.2(5) . . . . ?
C54 C55 C57 K1 15.3(8) . . . . ?
C59 C52 C53 C54 -178.7(4) . . . . ?
C64 N4 C74 C75 170.5(4) . . . . ?
C64 N4 C74 C79 -11.0(6) . . . . ?
C64 C65 C66 C67 -1.0(7) . . . . ?
C64 C65 C81 C88 108.4(5) . . . . ?
C64 C69 C82 C95 -110.8(4) . . . . ?
C65 C64 C69 K2 64.2(4) . . . . ?
C65 C64 C69 C68 -3.8(6) . . . . ?
C65 C64 C69 C82 174.6(4) . . . . ?
C65 C66 C67 K2 -68.3(4) . . . . ?
C65 C66 C67 C68 -2.9(7) . . . . ?
C65 C66 C67 C70A 175.9(4) . . . . ?
C65 C81 C88 C83 -67.1(5) . . . . ?
C65 C81 C88 C87 111.5(4) . . . . ?
C66 C65 C81 C88 -66.7(5) . . . . ?
C66 C67 C68 C69 3.5(6) . . . . ?
C66 C67 C70A C71A 54.1(5) . . . . ?
C66 C67 C70A C72A -67.0(6) . . . . ?
C66 C67 C70A C73A 175.2(4) . . . . ?
C67 C68 C69 K2 -69.6(4) . . . . ?
C67 C68 C69 C64 -0.2(6) . . . . ?
C67 C68 C69 C82 -178.7(4) . . . . ?
C68 C67 C70A C71A -127.1(5) . . . . ?
C68 C67 C70A C72A 111.7(5) . . . . ?
C68 C67 C70A C73A -6.0(6) . . . . ?
C68 C69 C82 C95 67.7(5) . . . . ?
C69 C64 C65 K2 -64.5(3) . . . . ?
C69 C64 C65 C66 4.4(6) . . . . ?
C69 C64 C65 C81 -170.8(4) . . . . ?
C69 C82 C95 C94 70.7(4) . . . . ?
C69 C82 C95 C100 -112.3(4) . . . . ?
C70A C67 C68 C69 -175.3(4) . . . . ?
C74 N4 C64 K2 -169.7(3) . . . . ?
C74 N4 C64 C65 102.0(5) . . . . ?
C74 N4 C64 C69 -80.8(4) . . . . ?
C74 C75 C76 C77 1.1(7) . . . . ?
C75 C74 C79 C78 0.7(7) . . . . ?
C75 C76 C77 C78 -0.1(8) . . . . ?
C75 C76 C77 C80 179.7(5) . . . . ?
C76 C77 C78 C79 -0.5(8) . . . . ?
C77 C78 C79 C74 0.2(9) . . . . ?
C79 C74 C75 C76 -1.4(6) . . . . ?
C80 C77 C78 C79 179.6(6) . . . . ?
C81 C65 C66 C67 174.3(4) . . . . ?
C82 C95 C100 C101 -176.0(4) . . . . ?
C83 C84 C85 C86 0.6(7) . . . . ?
C83 C84 C1E C1F 58.3(5) . . . . ?
C83 C84 C1E C1G -61.9(5) . . . . ?
C83 C84 C1E C1H 178.5(4) . . . . ?
C84 C83 C88 C81 178.6(4) . . . . ?
C84 C83 C88 C87 0.0(6) . . . . ?
C84 C85 C86 C87 0.3(7) . . . . ?
C84 C85 C86 C93 -179.3(4) . . . . ?
C85 C84 C1E C1F -124.0(4) . . . . ?
C85 C84 C1E C1G 115.7(4) . . . . ?
C85 C84 C1E C1H -3.8(6) . . . . ?
C85 C86 C87 C88 -1.2(8) . . . . ?
C86 C87 C88 C81 -177.5(5) . . . . ?
C86 C87 C88 C83 1.1(7) . . . . ?
C88 C83 C84 C85 -0.8(6) . . . . ?
C88 C83 C84 C1E 177.0(4) . . . . ?
C93 C86 C87 C88 178.4(4) . . . . ?
C94 C95 C100 C101 1.1(6) . . . . ?
C94 C103 C96A C97A 48(2) . . . . ?
C94 C103 C96A C98A 170(2) . . . . ?
C94 C103 C96A C99A -73(2) . . . . ?
C94 C103 C96 C97 28.5(9) . . . . ?
C94 C103 C96 C98 145.9(7) . . . . ?
C94 C103 C96 C99 -95.8(8) . . . . ?
C95 C94 C103 C102 7.5(5) . . . . ?
C95 C94 C103 C96A -175.1(12) . . . . ?
C95 C94 C103 C96 -174.6(5) . . . . ?
C95 C100 C101 C102 4.7(6) . . . . ?
C95 C100 C101 C104 -173.9(4) . . . . ?
C100 C101 C102 C103 -4.5(6) . . . . ?
C101 C102 C103 C94 -1.6(6) . . . . ?
C101 C102 C103 C96A -179.3(11) . . . . ?
C101 C102 C103 C96 -179.6(5) . . . . ?
C102 C103 C96A C97A -134.5(18) . . . . ?
C102 C103 C96A C98A -12(2) . . . . ?
C102 C103 C96A C99A 105(2) . . . . ?
C102 C103 C96 C97 -153.6(7) . . . . ?
C102 C103 C96 C98 -36.2(9) . . . . ?
C102 C103 C96 C99 82.1(8) . . . . ?
C103 C94 C95 C82 169.6(3) . . . . ?
C103 C94 C95 C100 -7.4(5) . . . . ?
C104 C101 C102 C103 174.1(4) . . . . ?
C109 C110 C111 C112 -2.2(9) . . . . ?
C110 C109 C114 C113 -0.1(9) . . . . ?
C110 C111 C112 C113 1.2(10) . . . . ?
C111 C112 C113 C114 0.4(11) . . . . ?
C112 C113 C114 C109 -0.9(11) . . . . ?
C114 C109 C110 C111 1.6(8) . . . . ?
C115 C109 C110 C111 -177.6(6) . . . . ?
C115 C109 C114 C113 179.1(6) . . . . ?
C116 C117 C118 C119 4.6(12) . . . . ?
C117 C116 C121 C120 2.7(10) . . . . ?
C117 C118 C119 C120 -2.3(12) . . . . ?
C118 C119 C120 C121 0.7(14) . . . . ?
C119 C120 C121 C116 -0.8(12) . . . . ?
C121 C116 C117 C118 -4.9(11) . . . . ?
C122 C116 C117 C118 174.7(7) . . . . ?
C122 C116 C121 C120 -176.8(7) . . . . ?
O7 C106 C107 O8 -61.1(9) . . . . ?
C105 O7 C106 C107 -163.7(7) . . . . ?
C108 O8 C107 C106 177.1(8) . . . . ?
C25A C22 C23 C24 -173.0(6) . . . . ?
C44A C39 C40 C41 175.2(6) . . . . ?
C45A C44A C47A K1 106.6(10) . . . . ?
C46A C44A C47A K1 -138.7(9) . . . . ?
O7A C1B C1C K2 -6(3) . . . . ?
O7A C1B C1C O8A 25(6) . . . . ?
C1A O7A C1B C1C -173(4) . . . . ?
C1C O8A C1D K2 138(5) . . . . ?
C1D O8A C1C K2 -137(5) . . . . ?
C1D O8A C1C C1B 177(4) . . . . ?
C25 C22 C23 C24 -176.1(4) . . . . ?
C44 C39 C40 C41 -179.9(5) . . . . ?
C56 C55 C57 K1 -104.8(8) . . . . ?
C58 C55 C57 K1 139.5(7) . . . . ?
C1E C84 C85 C86 -177.1(4) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.261 0.779 -0.049 340 74 ' '
2 0.261 0.721 0.451 340 74 ' '
3 0.239 0.221 0.451 340 74 ' '
4 0.239 0.279 0.951 340 74 ' '
5 0.125 0.493 0.056 7 0 ' '
6 0.125 0.007 0.556 7 0 ' '
7 0.375 0.993 0.056 7 0 ' '
8 0.375 0.507 0.556 7 0 ' '
9 0.761 0.779 0.549 341 75 ' '
10 0.761 0.721 1.049 341 75 ' '
11 0.739 0.221 0.049 341 74 ' '
12 0.739 0.279 0.549 341 74 ' '
13 0.625 0.493 0.444 7 0 ' '
14 0.625 0.007 0.944 8 0 ' '
15 0.875 0.993 0.444 7 0 ' '
16 0.875 0.507 0.944 8 0 ' '

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains twelve molecules which have been 
treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQEEZE/PLATON.
;
####################################################################### 
# 
# 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_v_ono_3cnar_k
_database_code_depnum_ccdc_archive 'CCDC 2075716'
loop_
_audit_author_name
_audit_author_address
'Yutaka Ishida'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2021-02-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_chemical_formula_moiety         'C76 H93 K N4 O4 V, C6 H14, C4 H8 O'
_chemical_formula_sum            'C86 H115 K N4 O5 V'
_chemical_formula_weight         1374.85
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.4233(3)
_cell_length_b                   16.9491(4)
_cell_length_c                   19.8449(4)
_cell_angle_alpha                67.448(2)
_cell_angle_beta                 81.026(2)
_cell_angle_gamma                69.914(2)
_cell_volume                     3914.58(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14065
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.0540
_cell_measurement_theta_min      2.5860
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             1482
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41424
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         3.087
_diffrn_ambient_temperature      123
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 120.00   0.25    8.00    --   29.80  54.00   0.00  720
  2  ω    -60.00 120.00   0.25    8.00    --   29.80  54.00 120.00  720
  3  ω    -60.00 120.00   0.25    8.00    --   29.80  54.00 240.00  720
;
_diffrn_measurement_device       'XtaLABmini: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0494083000
_diffrn_orient_matrix_UB_12      0.0128171000
_diffrn_orient_matrix_UB_13      -0.0161049000
_diffrn_orient_matrix_UB_21      0.0242349000
_diffrn_orient_matrix_UB_22      0.0131497000
_diffrn_orient_matrix_UB_23      -0.0352069000
_diffrn_orient_matrix_UB_31      0.0118121000
_diffrn_orient_matrix_UB_32      -0.0439987000
_diffrn_orient_matrix_UB_33      -0.0002919000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_type              'Rigaku (Mo) X-ray source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13599
_reflns_number_total             18014
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         18014
_refine_ls_number_restraints     1164
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.051
_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)+(0.0882P)²+2.1305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1717
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6(0.057) H7(0.069) H8(0.062) H10A(0.06) H10B(0.06) H10C(0.06)
 H11A(0.063) H11B(0.063) H11C(0.063) H22(0.072) H23(0.072) H24(0.063)
 H26A(0.108) H26B(0.108) H26C(0.108) H27A(0.078) H27B(0.078) H27C(0.078)
 H30(0.033) H32(0.03) H35A(0.08) H35B(0.08) H35C(0.08) H36A(0.083) H36B(0.083)
 H36C(0.083) H37A(0.071) H37B(0.071) H37C(0.071) H39(0.032) H40(0.036)
 H42(0.037) H43(0.033) H44A(0.064) H44B(0.064) H44C(0.064) H45A(0.033)
 H45B(0.033) H46A(0.031) H46B(0.031) H49(0.055) H51(0.049) H54A(0.08)
 H54B(0.08) H54C(0.08) H55A(0.079) H55B(0.079) H55C(0.079) H56A(0.082)
 H56B(0.082) H56C(0.082) H57A(0.111) H57B(0.111) H57C(0.111) H60(0.045)
 H62(0.058) H65A(0.09) H65B(0.09) H65C(0.09) H66A(0.088) H66B(0.088)
 H66C(0.088) H67A(0.083) H67B(0.083) H67C(0.083) H68A(0.116) H68B(0.116)
 H68C(0.116) H81A(0.143) H81B(0.143) H81C(0.143) H82A(0.103) H82B(0.103)
 H83A(0.11) H83B(0.11) H84A(0.132) H84B(0.132) H85A(0.179) H85B(0.179)
 H86A(0.238) H86B(0.238) H86C(0.238) H69A(0.066) H69B(0.066) H70A(0.074)
 H70B(0.074) H71A(0.07) H71B(0.07) H72A(0.077) H72B(0.077) H73A(0.108)
 H73B(0.108) H74A(0.104) H74B(0.104) H75A(0.108) H75B(0.108) H76A(0.092)
 H76B(0.092) H77A(0.164) H77B(0.164) H78A(0.176) H78B(0.176) H79A(0.179)
 H79B(0.179) H80A(0.182) H80B(0.182) H14(0.056) H15(0.064) H16(0.052)
 H18A(0.062) H18B(0.062) H18C(0.062) H19A(0.064) H19B(0.064) H19C(0.064)
 H69C(0.059) H69D(0.059) H70C(0.07) H70D(0.07) H71C(0.071) H71D(0.071)
 H72C(0.076) H72D(0.076) H73C(0.08) H73D(0.08) H74C(0.109) H74D(0.109)
 H75C(0.108) H75D(0.108) H76C(0.098) H76D(0.098) H77C(0.147) H77D(0.147)
 H78C(0.156) H78D(0.156) H79C(0.192) H79D(0.192) H80C(0.161) H80D(0.161)
 H14A(0.051) H15A(0.053) H16A(0.05) H18D(0.067) H18E(0.067) H18F(0.067)
 H19D(0.069) H19E(0.069) H19F(0.069)
 Fixed X: H6(0.866338) H7(0.914453) H8(0.867983) H10A(0.786653) H10B(0.796612)
 H10C(0.685868) H11A(0.681375) H11B(0.774449) H11C(0.794933) H22(0.684703)
 H23(0.735225) H24(0.795431) H26A(0.745676) H26B(0.64667) H26C(0.634994)
 H27A(0.794814) H27B(0.788763) H27C(0.896774) H30(0.345188) H32(0.339485)
 H35A(0.304077) H35B(0.184868) H35C(0.274601) H36A(0.171491) H36B(0.077516)
 H36C(0.126745) H37A(0.160246) H37B(0.113392) H37C(0.230192) H39(0.83205)
 H40(0.975322) H42(0.779347) H43(0.634178) H44A(1.013357) H44B(0.96526)
 H44C(1.043099) H45A(0.607282) H45B(0.529882) H46A(0.603814) H46B(0.525972)
 H49(0.382356) H51(0.460056) H54A(0.413081) H54B(0.37428) H54C(0.304775)
 H55A(0.590677) H55B(0.552096) H55C(0.588005) H56A(0.311666) H56B(0.386446)
 H56C(0.424076) H57A(0.4476) H57B(0.377391) H57C(0.324456) H60(0.452307)
 H62(0.375646) H65A(0.439481) H65B(0.382008) H65C(0.318606) H66A(0.554525)
 H66B(0.525012) H66C(0.584838) H67A(0.273998) H67B(0.335543) H67C(0.36558)
 H68A(0.415659) H68B(0.295964) H68C(0.367503) H81A(0.626267) H81B(0.561553)
 H81C(0.662966) H82A(0.773585) H82B(0.708912) H83A(0.593434) H83B(0.658125)
 H84A(0.754316) H84B(0.804484) H85A(0.632698) H85B(0.752364) H86A(0.640932)
 H86B(0.634459) H86C(0.745655) H69A(0.242415) H69B(0.136177) H70A(0.149313)
 H70B(0.041323) H71A(0.007723) H71B(0.131528) H72A(0.016341) H72B(0.100625)
 H73A(0.048497) H73B(-0.002892) H74A(-0.010855) H74B(-0.029777) H75A(0.116755)
 H75B(0.163503) H76A(0.161736) H76B(0.260967) H77A(0.04174) H77B(0.13547)
 H78A(0.059822) H78B(0.171917) H79A(0.106767) H79B(-0.008998) H80A(-0.047928)
 H80B(0.072746) H14(1.154377) H15(1.053681) H16(0.916681) H18A(1.07964)
 H18B(1.100337) H18C(1.18867) H19A(0.983504) H19B(0.994176) H19C(1.0807)
 H69C(0.262127) H69D(0.15509) H70C(0.180173) H70D(0.103597) H71C(-0.024737)
 H71D(0.033936) H72C(0.013249) H72D(0.080577) H73C(0.026519) H73D(0.01377)
 H74C(-0.020788) H74D(-0.072884) H75C(0.046203) H75D(0.098364) H76C(0.232287)
 H76D(0.162175) H77C(0.167625) H77D(0.067068) H78C(-0.023451) H78D(0.081481)
 H79C(0.037969) H79D(-0.036526) H80C(0.08944) H80D(0.17416) H14A(1.217438)
 H15A(1.162291) H16A(0.989302) H18D(1.059125) H18E(1.165309) H18F(1.158899)
 H19D(0.846532) H19E(0.877752) H19F(0.966831)
 Fixed Y: H6(0.817201) H7(0.706235) H8(0.576007) H10A(0.801265) H10B(0.872348)
 H10C(0.853391) H11A(0.542933) H11B(0.490325) H11C(0.486459) H22(0.274981)
 H23(0.326271) H24(0.449961) H26A(0.307168) H26B(0.290514) H26C(0.386157)
 H27A(0.590807) H27B(0.590641) H27C(0.536948) H30(0.764983) H32(0.987359)
 H35A(0.96665) H35B(0.971326) H35C(0.875932) H36A(0.825712) H36B(0.918896)
 H36C(0.882332) H37A(1.034579) H37B(1.061935) H37C(1.063959) H39(0.688973)
 H40(0.70115) H42(0.827868) H43(0.819178) H44A(0.820189) H44B(0.793393)
 H44C(0.716917) H45A(0.63498) H45B(0.644365) H46A(0.894062) H46B(0.988851)
 H49(0.406858) H51(0.529571) H54A(0.623043) H54B(0.564351) H54C(0.600323)
 H55A(0.401586) H55B(0.448222) H55C(0.503184) H56A(0.439624) H56B(0.412227)
 H56C(0.362988) H57A(0.33442) H57B(0.415421) H57C(0.380294) H60(1.082517)
 H62(1.003219) H65A(0.891345) H65B(0.816342) H65C(0.910785) H66A(0.722579)
 H66B(0.709949) H66C(0.781206) H67A(0.830794) H67B(0.738326) H67C(0.755842)
 H68A(1.16462) H68B(1.169305) H68C(1.194949) H81A(0.791541) H81B(0.864389)
 H81C(0.783876) H82A(0.842038) H82B(0.914782) H83A(0.990361) H83B(0.917469)
 H84A(1.026533) H84B(0.964148) H85A(1.125331) H85B(1.115214) H86A(1.115241)
 H86B(1.020618) H86C(1.029912) H69A(0.622318) H69B(0.696262) H70A(0.531678)
 H70B(0.608891) H71A(0.610068) H71B(0.569282) H72A(0.748823) H72B(0.711299)
 H73A(0.87962) H73B(0.929648) H74A(1.01239) H74B(1.063679) H75A(1.097376)
 H75B(1.003322) H76A(1.031707) H76B(0.975978) H77A(0.804862) H77B(0.760767)
 H78A(0.937827) H78B(0.886976) H79A(0.951927) H79B(0.992464) H80A(0.898811)
 H80B(0.833301) H14(0.226326) H15(0.187319) H16(0.290842) H18A(0.438231)
 H18B(0.337226) H18C(0.362379) H19A(0.434924) H19B(0.506564) H19C(0.409037)
 H69C(0.621602) H69D(0.682014) H70C(0.533079) H70D(0.561507) H71C(0.657491)
 H71D(0.601115) H72C(0.770719) H72D(0.711846) H73C(0.891841) H73D(0.995)
 H74C(0.922724) H74D(1.023903) H75C(1.066139) H75D(0.965141) H76C(0.966965)
 H76D(1.049451) H77C(0.698534) H77D(0.685585) H78C(0.808847) H78D(0.832213)
 H79C(0.932472) H79D(0.883093) H80C(0.841959) H80D(0.86132) H14A(0.306522)
 H15A(0.325944) H16A(0.382501) H18D(0.409034) H18E(0.327574) H18F(0.427483)
 H19D(0.306986) H19E(0.275978) H19F(0.252577)
 Fixed Z: H6(0.848877) H7(0.961453) H8(0.997159) H10A(0.702204) H10B(0.733396)
 H10C(0.740483) H11A(0.924394) H11B(0.981992) H11C(0.90152) H22(0.620814)
 H23(0.498871) H24(0.451846) H26A(0.759325) H26B(0.737614) H26C(0.740939)
 H27A(0.545354) H27B(0.465508) H27C(0.509143) H30(0.51921) H32(0.551983)
 H35A(0.382927) H35B(0.375848) H35C(0.404846) H36A(0.515243) H36B(0.489339)
 H36C(0.56809) H37A(0.529372) H37B(0.451344) H37C(0.456612) H39(0.649598)
 H40(0.568447) H42(0.39879) H43(0.478889) H44A(0.426993) H44B(0.373011)
 H44C(0.435787) H45A(0.586387) H45B(0.52843) H46A(0.620838) H46B(0.573728)
 H49(0.774622) H51(0.565476) H54A(0.835904) H54B(0.91346) H54C(0.842974)
 H55A(0.861831) H55B(0.921865) H55C(0.841752) H56A(0.877642) H56B(0.94362)
 H56C(0.885281) H57A(0.658152) H57B(0.593375) H57C(0.672718) H60(0.634746)
 H62(0.848142) H65A(0.953118) H65B(0.99453) H65C(0.936795) H66A(0.873557)
 H66B(0.957573) H66C(0.909225) H67A(0.869995) H67B(0.930633) H67C(0.845983)
 H68A(0.763052) H68B(0.757479) H68C(0.684889) H81A(1.035414) H81B(1.072016)
 H81C(1.111238) H82A(1.01741) H82B(1.053823) H83A(0.955694) H83B(0.91923)
 H84A(0.946553) H84B(0.898996) H85A(0.856006) H85B(0.825935) H86A(0.749671)
 H86B(0.808055) H86C(0.768964) H69A(0.667144) H69B(0.627915) H70A(0.727877)
 H70B(0.693495) H71A(0.807764) H71B(0.827026) H72A(0.751451) H72B(0.814664)
 H73A(0.810444) H73B(0.731209) H74A(0.821307) H74B(0.73486) H75A(0.74338)
 H75B(0.808738) H76A(0.658285) H76B(0.711717) H77A(0.916886) H77B(0.974249)
 H78A(0.882853) H78B(0.922804) H79A(1.003272) H79B(0.9691) H80A(1.07257)
 H80B(1.084262) H14(0.844146) H15(0.781268) H16(0.71008) H18A(0.866757)
 H18B(0.923147) H18C(0.862018) H19A(0.607313) H19B(0.637573) H19C(0.657437)
 H69C(0.659807) H69D(0.615178) H70C(0.747632) H70D(0.681572) H71C(0.722935)
 H71D(0.799477) H72C(0.719347) H72D(0.792071) H73C(0.6997) H73D(0.649866)
 H74C(0.799994) H74D(0.745183) H75C(0.774559) H75D(0.829083) H76C(0.753333)
 H76D(0.688512) H77C(0.974722) H77D(1.028241) H78C(0.952492) H78D(0.911054)
 H79C(0.962859) H79D(1.023755) H80C(1.095922) H80D(1.02981) H14A(0.767288)
 H15A(0.652405) H16A(0.623043) H18D(0.891347) H18E(0.893562) H18F(0.839502)
 H19D(0.810221) H19E(0.741011) H19F(0.796752)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.59959(3) 0.69483(2) 0.72143(2) 0.02305(10) Uani 1 1 d . . . . .
K1 K 0.31919(4) 0.78140(4) 0.70404(3) 0.03887(14) Uani 1 1 d . . . . .
O1 O 0.50598(11) 0.63376(10) 0.72677(8) 0.0275(3) Uani 1 1 d . . . . .
O2 O 0.50219(11) 0.79193(10) 0.75001(8) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.71538(14) 0.66029(12) 0.78546(9) 0.0279(4) Uani 1 1 d . . . . .
N2 N 0.90955(14) 0.48710(12) 0.79661(9) 0.0286(4) Uani 1 1 d D . . . .
N3 N 0.75111(15) 0.48990(13) 0.66524(10) 0.0327(4) Uani 1 1 d . . . . .
N4 N 0.62947(13) 0.74810(11) 0.62199(9) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.73677(16) 0.59812(14) 0.75607(11) 0.0271(4) Uani 1 1 d . . . . .
C2 C 0.81813(17) 0.52391(15) 0.75434(11) 0.0286(4) Uani 1 1 d . . . . .
C3 C 0.82412(17) 0.47263(15) 0.70806(11) 0.0297(4) Uani 1 1 d D . . . .
C4 C 0.77002(16) 0.67227(16) 0.83491(11) 0.0301(5) Uani 1 1 d . . . . .
C5 C 0.79460(18) 0.75246(17) 0.81391(12) 0.0342(5) Uani 1 1 d . . . . .
C6 C 0.8485(2) 0.7634(2) 0.86244(14) 0.0471(6) Uani 1 1 d . . . . .
H6 H 0.866338 0.817201 0.848877 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8763(3) 0.6981(2) 0.92941(15) 0.0578(8) Uani 1 1 d . . . . .
H7 H 0.914453 0.706235 0.961453 0.069 Uiso 1 1 calc R U . . .
C8 C 0.8489(2) 0.6205(2) 0.95033(14) 0.0517(7) Uani 1 1 d . . . . .
H8 H 0.867983 0.576007 0.997159 0.062 Uiso 1 1 calc R U . . .
C9 C 0.79397(18) 0.60574(17) 0.90473(12) 0.0358(5) Uani 1 1 d . . . . .
C10 C 0.7632(2) 0.82633(17) 0.74113(13) 0.0397(5) Uani 1 1 d . . . . .
H10A H 0.786653 0.801265 0.702204 0.060 Uiso 1 1 calc R U . . .
H10B H 0.796612 0.872348 0.733396 0.060 Uiso 1 1 calc R U . . .
H10C H 0.685868 0.853391 0.740483 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7581(2) 0.52436(18) 0.93037(13) 0.0419(6) Uani 1 1 d . . . . .
H11A H 0.681375 0.542933 0.924394 0.063 Uiso 1 1 calc R U . . .
H11B H 0.774449 0.490325 0.981992 0.063 Uiso 1 1 calc R U . . .
H11C H 0.794933 0.486459 0.901520 0.063 Uiso 1 1 calc R U . . .
C20 C 0.75616(18) 0.43998(15) 0.62091(13) 0.0339(5) Uani 1 1 d . . . . .
C21 C 0.7176(2) 0.36639(17) 0.64963(17) 0.0466(6) Uani 1 1 d . . . . .
C22 C 0.7105(2) 0.3252(2) 0.6024(2) 0.0597(8) Uani 1 1 d . . . . .
H22 H 0.684703 0.274981 0.620814 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7399(2) 0.3558(2) 0.5299(2) 0.0601(9) Uani 1 1 d . . . . .
H23 H 0.735225 0.326271 0.498871 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7759(2) 0.42896(19) 0.50217(16) 0.0522(7) Uani 1 1 d . . . . .
H24 H 0.795431 0.449961 0.451846 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7844(2) 0.47309(16) 0.54659(14) 0.0401(6) Uani 1 1 d . . . . .
C26 C 0.6832(3) 0.3348(2) 0.7288(2) 0.0717(10) Uani 1 1 d . . . . .
H26A H 0.745676 0.307168 0.759325 0.108 Uiso 1 1 calc R U . . .
H26B H 0.646670 0.290514 0.737614 0.108 Uiso 1 1 calc R U . . .
H26C H 0.634994 0.386157 0.740939 0.108 Uiso 1 1 calc R U . . .
C27 C 0.8192(3) 0.55487(19) 0.51385(15) 0.0522(7) Uani 1 1 d . . . . .
H27A H 0.794814 0.590807 0.545354 0.078 Uiso 1 1 calc R U . . .
H27B H 0.788763 0.590641 0.465508 0.078 Uiso 1 1 calc R U . . .
H27C H 0.896774 0.536948 0.509143 0.078 Uiso 1 1 calc R U . . .
C28 C 0.52654(15) 0.79402(13) 0.59045(10) 0.0228(4) Uani 1 1 d . . . . .
C29 C 0.47742(16) 0.74812(14) 0.56747(11) 0.0249(4) Uani 1 1 d . . . . .
C30 C 0.37855(16) 0.79527(14) 0.53564(11) 0.0276(4) Uani 1 1 d . . . . .
H30 H 0.345188 0.764983 0.519210 0.033 Uiso 1 1 calc R U . . .
C31 C 0.32663(16) 0.88549(14) 0.52699(11) 0.0271(4) Uani 1 1 d . . . . .
C32 C 0.37521(16) 0.92725(14) 0.55457(11) 0.0254(4) Uani 1 1 d . . . . .
H32 H 0.339485 0.987359 0.551983 0.030 Uiso 1 1 calc R U . . .
C33 C 0.47491(15) 0.88300(13) 0.58586(10) 0.0230(4) Uani 1 1 d . . . . .
C34 C 0.22312(18) 0.93580(16) 0.48473(14) 0.0369(5) Uani 1 1 d . . . . .
C35 C 0.2491(2) 0.9376(2) 0.40460(15) 0.0530(7) Uani 1 1 d . . . . .
H35A H 0.304077 0.966650 0.382927 0.080 Uiso 1 1 calc R U . . .
H35B H 0.184868 0.971326 0.375848 0.080 Uiso 1 1 calc R U . . .
H35C H 0.274601 0.875932 0.404846 0.080 Uiso 1 1 calc R U . . .
C36 C 0.1427(2) 0.88636(19) 0.51719(19) 0.0555(8) Uani 1 1 d . . . . .
H36A H 0.171491 0.825712 0.515243 0.083 Uiso 1 1 calc R U . . .
H36B H 0.077516 0.918896 0.489339 0.083 Uiso 1 1 calc R U . . .
H36C H 0.126745 0.882332 0.568090 0.083 Uiso 1 1 calc R U . . .
C37 C 0.1777(2) 1.03258(17) 0.48011(17) 0.0470(6) Uani 1 1 d . . . . .
H37A H 0.160246 1.034579 0.529372 0.071 Uiso 1 1 calc R U . . .
H37B H 0.113392 1.061935 0.451344 0.071 Uiso 1 1 calc R U . . .
H37C H 0.230192 1.063959 0.456612 0.071 Uiso 1 1 calc R U . . .
C38 C 0.71721(15) 0.75311(13) 0.57313(11) 0.0233(4) Uani 1 1 d . . . . .
C39 C 0.82035(16) 0.71793(14) 0.59869(11) 0.0269(4) Uani 1 1 d . . . . .
H39 H 0.832050 0.688973 0.649598 0.032 Uiso 1 1 calc R U . . .
C40 C 0.90579(17) 0.72511(15) 0.54998(12) 0.0303(4) Uani 1 1 d . . . . .
H40 H 0.975322 0.701150 0.568447 0.036 Uiso 1 1 calc R U . . .
C41 C 0.89281(17) 0.76637(15) 0.47484(12) 0.0300(4) Uani 1 1 d . . . . .
C42 C 0.79045(17) 0.80019(15) 0.44982(12) 0.0305(5) Uani 1 1 d . . . . .
H42 H 0.779347 0.827868 0.398790 0.037 Uiso 1 1 calc R U . . .
C43 C 0.70359(16) 0.79459(14) 0.49762(11) 0.0276(4) Uani 1 1 d . . . . .
H43 H 0.634178 0.819178 0.478889 0.033 Uiso 1 1 calc R U . . .
C44 C 0.98687(19) 0.77497(19) 0.42313(14) 0.0427(6) Uani 1 1 d . . . . .
H44A H 1.013357 0.820189 0.426993 0.064 Uiso 1 1 calc R U . . .
H44B H 0.965260 0.793393 0.373011 0.064 Uiso 1 1 calc R U . . .
H44C H 1.043099 0.716917 0.435787 0.064 Uiso 1 1 calc R U . . .
C45 C 0.53182(17) 0.65061(14) 0.57576(11) 0.0279(4) Uani 1 1 d . . . . .
H45A H 0.607282 0.634980 0.586387 0.033 Uiso 1 1 calc R U . . .
H45B H 0.529882 0.644365 0.528430 0.033 Uiso 1 1 calc R U . . .
C46 C 0.52824(16) 0.93042(14) 0.61277(11) 0.0260(4) Uani 1 1 d . . . . .
H46A H 0.603814 0.894062 0.620838 0.031 Uiso 1 1 calc R U . . .
H46B H 0.525972 0.988851 0.573728 0.031 Uiso 1 1 calc R U . . .
C47 C 0.47862(17) 0.57472(14) 0.70829(12) 0.0297(4) Uani 1 1 d . . . . .
C48 C 0.43990(18) 0.50741(15) 0.76297(13) 0.0359(5) Uani 1 1 d . . . . .
C49 C 0.4096(2) 0.45158(17) 0.73927(15) 0.0457(6) Uani 1 1 d . . . . .
H49 H 0.382356 0.406858 0.774622 0.055 Uiso 1 1 calc R U . . .
C50 C 0.4169(2) 0.45766(17) 0.66696(16) 0.0499(7) Uani 1 1 d . . . . .
C51 C 0.4549(2) 0.52419(16) 0.61525(14) 0.0408(6) Uani 1 1 d . . . . .
H51 H 0.460056 0.529571 0.565476 0.049 Uiso 1 1 calc R U . . .
C52 C 0.48547(17) 0.58308(14) 0.63437(12) 0.0304(5) Uani 1 1 d . . . . .
C53 C 0.43820(19) 0.49165(17) 0.84486(13) 0.0395(5) Uani 1 1 d . . . . .
C54 C 0.3771(2) 0.57757(19) 0.86073(15) 0.0530(7) Uani 1 1 d . . . . .
H54A H 0.413081 0.623043 0.835904 0.080 Uiso 1 1 calc R U . . .
H54B H 0.374280 0.564351 0.913460 0.080 Uiso 1 1 calc R U . . .
H54C H 0.304775 0.600323 0.842974 0.080 Uiso 1 1 calc R U . . .
C55 C 0.5525(2) 0.4581(2) 0.86983(15) 0.0525(7) Uani 1 1 d . . . . .
H55A H 0.590677 0.401586 0.861831 0.079 Uiso 1 1 calc R U . . .
H55B H 0.552096 0.448222 0.921865 0.079 Uiso 1 1 calc R U . . .
H55C H 0.588005 0.503184 0.841752 0.079 Uiso 1 1 calc R U . . .
C56 C 0.3853(2) 0.4201(2) 0.89214(16) 0.0548(7) Uani 1 1 d . . . . .
H56A H 0.311666 0.439624 0.877642 0.082 Uiso 1 1 calc R U . . .
H56B H 0.386446 0.412227 0.943620 0.082 Uiso 1 1 calc R U . . .
H56C H 0.424076 0.362988 0.885281 0.082 Uiso 1 1 calc R U . . .
C57 C 0.3891(3) 0.3911(2) 0.6460(2) 0.0738(11) Uani 1 1 d . . . . .
H57A H 0.447600 0.334420 0.658152 0.111 Uiso 1 1 calc R U . . .
H57B H 0.377391 0.415421 0.593375 0.111 Uiso 1 1 calc R U . . .
H57C H 0.324456 0.380294 0.672718 0.111 Uiso 1 1 calc R U . . .
C58 C 0.47474(17) 0.87731(15) 0.74849(12) 0.0288(4) Uani 1 1 d . . . . .
C59 C 0.48125(16) 0.94761(14) 0.68204(11) 0.0279(4) Uani 1 1 d . . . . .
C60 C 0.4472(2) 1.03590(16) 0.67971(14) 0.0379(5) Uani 1 1 d . . . . .
H60 H 0.452307 1.082517 0.634746 0.045 Uiso 1 1 calc R U . . .
C61 C 0.4062(2) 1.05789(18) 0.74081(15) 0.0495(7) Uani 1 1 d . . . . .
C62 C 0.4021(2) 0.98866(18) 0.80570(15) 0.0487(7) Uani 1 1 d . . . . .
H62 H 0.375646 1.003219 0.848142 0.058 Uiso 1 1 calc R U . . .
C63 C 0.43459(19) 0.89847(16) 0.81260(13) 0.0366(5) Uani 1 1 d . . . . .
C64 C 0.4251(2) 0.82596(18) 0.88710(13) 0.0446(6) Uani 1 1 d . . . . .
C65 C 0.3879(3) 0.8646(2) 0.94843(15) 0.0602(8) Uani 1 1 d . . . . .
H65A H 0.439481 0.891345 0.953118 0.090 Uiso 1 1 calc R U . . .
H65B H 0.382008 0.816342 0.994530 0.090 Uiso 1 1 calc R U . . .
H65C H 0.318606 0.910785 0.936795 0.090 Uiso 1 1 calc R U . . .
C66 C 0.5319(2) 0.7534(2) 0.90880(14) 0.0585(8) Uani 1 1 d . . . . .
H66A H 0.554525 0.722579 0.873557 0.088 Uiso 1 1 calc R U . . .
H66B H 0.525012 0.709949 0.957573 0.088 Uiso 1 1 calc R U . . .
H66C H 0.584838 0.781206 0.909225 0.088 Uiso 1 1 calc R U . . .
C67 C 0.3426(3) 0.7839(2) 0.88306(16) 0.0553(7) Uani 1 1 d . . . . .
H67A H 0.273998 0.830794 0.869995 0.083 Uiso 1 1 calc R U . . .
H67B H 0.335543 0.738326 0.930633 0.083 Uiso 1 1 calc R U . . .
H67C H 0.365580 0.755842 0.845983 0.083 Uiso 1 1 calc R U . . .
C68 C 0.3679(4) 1.1554(2) 0.7361(2) 0.0771(11) Uani 1 1 d . . . . .
H68A H 0.415659 1.164620 0.763052 0.116 Uiso 1 1 calc R U . . .
H68B H 0.295964 1.169305 0.757479 0.116 Uiso 1 1 calc R U . . .
H68C H 0.367503 1.194949 0.684889 0.116 Uiso 1 1 calc R U . . .
C81 C 0.6322(4) 0.8256(3) 1.0640(3) 0.0951(13) Uani 1 1 d . U . . .
H81A H 0.626267 0.791541 1.035414 0.143 Uiso 1 1 calc R U . . .
H81B H 0.561553 0.864389 1.072016 0.143 Uiso 1 1 calc R U . . .
H81C H 0.662966 0.783876 1.111238 0.143 Uiso 1 1 calc R U . . .
C82 C 0.7020(4) 0.8823(3) 1.0235(2) 0.0859(11) Uani 1 1 d . U . . .
H82A H 0.773585 0.842038 1.017410 0.103 Uiso 1 1 calc R U . . .
H82B H 0.708912 0.914782 1.053823 0.103 Uiso 1 1 calc R U . . .
C83 C 0.6648(4) 0.9495(3) 0.9500(3) 0.0919(12) Uani 1 1 d . U . . .
H83A H 0.593434 0.990361 0.955694 0.110 Uiso 1 1 calc R U . . .
H83B H 0.658125 0.917469 0.919230 0.110 Uiso 1 1 calc R U . . .
C84 C 0.7373(5) 1.0045(3) 0.9116(3) 0.1101(15) Uani 1 1 d . U . . .
H84A H 0.754316 1.026533 0.946553 0.132 Uiso 1 1 calc R U . . .
H84B H 0.804484 0.964148 0.898996 0.132 Uiso 1 1 calc R U . . .
C85 C 0.6986(6) 1.0833(4) 0.8439(4) 0.149(2) Uani 1 1 d . U . . .
H85A H 0.632698 1.125331 0.856006 0.179 Uiso 1 1 calc R U . . .
H85B H 0.752364 1.115214 0.825935 0.179 Uiso 1 1 calc R U . . .
C86 C 0.6784(7) 1.0606(5) 0.7886(4) 0.158(2) Uani 1 1 d . U . . .
H86A H 0.640932 1.115241 0.749671 0.238 Uiso 1 1 calc R U . . .
H86B H 0.634459 1.020618 0.808055 0.238 Uiso 1 1 calc R U . . .
H86C H 0.745655 1.029912 0.768964 0.238 Uiso 1 1 calc R U . . .
O3 O 0.1686(6) 0.7107(6) 0.7167(4) 0.0577(15) Uani 0.646(8) 1 d D U P A 1
C69 C 0.1688(8) 0.6572(6) 0.6758(5) 0.0551(15) Uani 0.646(8) 1 d D U P A 1
H69A H 0.242415 0.622318 0.667144 0.066 Uiso 0.646(8) 1 calc R U P A 1
H69B H 0.136177 0.696262 0.627915 0.066 Uiso 0.646(8) 1 calc R U P A 1
C70 C 0.1064(6) 0.5951(5) 0.7189(4) 0.0619(15) Uani 0.646(8) 1 d D U P A 1
H70A H 0.149313 0.531678 0.727877 0.074 Uiso 0.646(8) 1 calc R U P A 1
H70B H 0.041323 0.608891 0.693495 0.074 Uiso 0.646(8) 1 calc R U P A 1
C71 C 0.0796(4) 0.6134(3) 0.7893(3) 0.0585(13) Uani 0.646(8) 1 d D U P A 1
H71A H 0.007723 0.610068 0.807764 0.070 Uiso 0.646(8) 1 calc R U P A 1
H71B H 0.131528 0.569282 0.827026 0.070 Uiso 0.646(8) 1 calc R U P A 1
C72 C 0.0844(5) 0.7033(4) 0.7712(4) 0.0644(14) Uani 0.646(8) 1 d D U P A 1
H72A H 0.016341 0.748823 0.751451 0.077 Uiso 0.646(8) 1 calc R U P A 1
H72B H 0.100625 0.711299 0.814664 0.077 Uiso 0.646(8) 1 calc R U P A 1
O4 O 0.1532(5) 0.9113(4) 0.7290(5) 0.084(2) Uani 0.461(6) 1 d D U P A 1
C73 C 0.0490(6) 0.9280(6) 0.7625(6) 0.090(2) Uani 0.461(6) 1 d D U P A 1
H73A H 0.048497 0.879620 0.810444 0.108 Uiso 0.461(6) 1 calc R U P A 1
H73B H -0.002892 0.929648 0.731209 0.108 Uiso 0.461(6) 1 calc R U P A 1
C74 C 0.0206(6) 1.0159(6) 0.7721(6) 0.087(2) Uani 0.461(6) 1 d D U P A 1
H74A H -0.010855 1.012390 0.821307 0.104 Uiso 0.461(6) 1 calc R U P A 1
H74B H -0.029777 1.063679 0.734860 0.104 Uiso 0.461(6) 1 calc R U P A 1
C75 C 0.1257(7) 1.0322(6) 0.7622(5) 0.090(2) Uani 0.461(6) 1 d D U P A 1
H75A H 0.116755 1.097376 0.743380 0.108 Uiso 0.461(6) 1 calc R U P A 1
H75B H 0.163503 1.003322 0.808738 0.108 Uiso 0.461(6) 1 calc R U P A 1
C76 C 0.1833(7) 0.9910(7) 0.7086(6) 0.076(2) Uani 0.461(6) 1 d D U P A 1
H76A H 0.161736 1.031707 0.658285 0.092 Uiso 0.461(6) 1 calc R U P A 1
H76B H 0.260967 0.975978 0.711717 0.092 Uiso 0.461(6) 1 calc R U P A 1
O5 O -0.0067(16) 0.8151(13) 1.0149(12) 0.151(3) Uani 0.203(4) 1 d D U P B 1
C77 C 0.070(3) 0.8120(18) 0.9565(15) 0.137(3) Uani 0.203(4) 1 d D U P B 1
H77A H 0.041740 0.804862 0.916886 0.164 Uiso 0.203(4) 1 calc R U P B 1
H77B H 0.135470 0.760767 0.974249 0.164 Uiso 0.203(4) 1 calc R U P B 1
C78 C 0.094(2) 0.8974(18) 0.9298(12) 0.146(4) Uani 0.203(4) 1 d D U P B 1
H78A H 0.059822 0.937827 0.882853 0.176 Uiso 0.203(4) 1 calc R U P B 1
H78B H 0.171917 0.886976 0.922804 0.176 Uiso 0.203(4) 1 calc R U P B 1
C79 C 0.051(3) 0.9369(15) 0.9876(15) 0.149(3) Uani 0.203(4) 1 d D U P B 1
H79A H 0.106767 0.951927 1.003272 0.179 Uiso 0.203(4) 1 calc R U P B 1
H79B H -0.008998 0.992464 0.969100 0.179 Uiso 0.203(4) 1 calc R U P B 1
C80 C 0.016(3) 0.8701(19) 1.0481(11) 0.152(3) Uani 0.203(4) 1 d D U P B 1
H80A H -0.047928 0.898811 1.072570 0.182 Uiso 0.203(4) 1 calc R U P B 1
H80B H 0.072746 0.833301 1.084262 0.182 Uiso 0.203(4) 1 calc R U P B 1
C12 C 0.9729(6) 0.4192(6) 0.7804(7) 0.0288(9) Uani 0.772(3) 1 d D U P C 1
C13 C 1.0640(4) 0.3537(3) 0.8220(2) 0.0366(10) Uani 0.772(3) 1 d D U P C 1
C14 C 1.0938(3) 0.2709(2) 0.81856(19) 0.0465(8) Uani 0.772(3) 1 d D U P C 1
H14 H 1.154377 0.226326 0.844146 0.056 Uiso 0.772(3) 1 calc R U P C 1
C15 C 1.0357(3) 0.2484(2) 0.7768(2) 0.0537(9) Uani 0.772(3) 1 d D U P C 1
H15 H 1.053681 0.187319 0.781268 0.064 Uiso 0.772(3) 1 calc R U P C 1
C16 C 0.9583(3) 0.3090(2) 0.7324(2) 0.0431(8) Uani 0.772(3) 1 d D U P C 1
H16 H 0.916681 0.290842 0.710080 0.052 Uiso 0.772(3) 1 calc R U P C 1
C17 C 0.9380(3) 0.4066(3) 0.7183(3) 0.0310(9) Uani 0.772(3) 1 d D U P C 1
C18 C 1.1122(7) 0.3747(6) 0.8728(4) 0.0414(14) Uani 0.772(3) 1 d D U P C 1
H18A H 1.079640 0.438231 0.866757 0.062 Uiso 0.772(3) 1 calc R U P C 1
H18B H 1.100337 0.337226 0.923147 0.062 Uiso 0.772(3) 1 calc R U P C 1
H18C H 1.188670 0.362379 0.862018 0.062 Uiso 0.772(3) 1 calc R U P C 1
C19 C 1.0054(3) 0.4426(3) 0.64866(17) 0.0428(8) Uani 0.772(3) 1 d D U P C 1
H19A H 0.983504 0.434924 0.607313 0.064 Uiso 0.772(3) 1 calc R U P C 1
H19B H 0.994176 0.506564 0.637573 0.064 Uiso 0.772(3) 1 calc R U P C 1
H19C H 1.080700 0.409037 0.657437 0.064 Uiso 0.772(3) 1 calc R U P C 1
O3A O 0.1667(11) 0.7146(10) 0.7002(8) 0.055(2) Uani 0.354(8) 1 d D U P A 2
C69A C 0.1851(13) 0.6514(11) 0.6645(9) 0.049(2) Uani 0.354(8) 1 d D U P A 2
H69C H 0.262127 0.621602 0.659807 0.059 Uiso 0.354(8) 1 calc R U P A 2
H69D H 0.155090 0.682014 0.615178 0.059 Uiso 0.354(8) 1 calc R U P A 2
C70A C 0.1314(11) 0.5844(8) 0.7113(9) 0.058(2) Uani 0.354(8) 1 d D U P A 2
H70C H 0.180173 0.533079 0.747632 0.070 Uiso 0.354(8) 1 calc R U P A 2
H70D H 0.103597 0.561507 0.681572 0.070 Uiso 0.354(8) 1 calc R U P A 2
C71A C 0.0428(7) 0.6379(7) 0.7477(6) 0.0593(19) Uani 0.354(8) 1 d D U P A 2
H71C H -0.024737 0.657491 0.722935 0.071 Uiso 0.354(8) 1 calc R U P A 2
H71D H 0.033936 0.601115 0.799477 0.071 Uiso 0.354(8) 1 calc R U P A 2
C72A C 0.0707(10) 0.7148(7) 0.7427(7) 0.064(2) Uani 0.354(8) 1 d D U P A 2
H72C H 0.013249 0.770719 0.719347 0.076 Uiso 0.354(8) 1 calc R U P A 2
H72D H 0.080577 0.711846 0.792071 0.076 Uiso 0.354(8) 1 calc R U P A 2
O4A O 0.1543(4) 0.9283(4) 0.6981(3) 0.0583(13) Uani 0.539(6) 1 d D U P A 2
C73A C 0.0422(4) 0.9463(5) 0.6961(4) 0.0663(15) Uani 0.539(6) 1 d D U P A 2
H73C H 0.026519 0.891841 0.699700 0.080 Uiso 0.539(6) 1 calc R U P A 2
H73D H 0.013770 0.995000 0.649866 0.080 Uiso 0.539(6) 1 calc R U P A 2
C74A C -0.0059(5) 0.9736(7) 0.7588(5) 0.091(2) Uani 0.539(6) 1 d D U P A 2
H74C H -0.020788 0.922724 0.799994 0.109 Uiso 0.539(6) 1 calc R U P A 2
H74D H -0.072884 1.023903 0.745183 0.109 Uiso 0.539(6) 1 calc R U P A 2
C75A C 0.0757(7) 1.0025(6) 0.7784(5) 0.0900(18) Uani 0.539(6) 1 d D U P A 2
H75C H 0.046203 1.066139 0.774559 0.108 Uiso 0.539(6) 1 calc R U P A 2
H75D H 0.098364 0.965141 0.829083 0.108 Uiso 0.539(6) 1 calc R U P A 2
C76A C 0.1645(6) 0.9912(7) 0.7279(6) 0.0820(19) Uani 0.539(6) 1 d D U P A 2
H76C H 0.232287 0.966965 0.753333 0.098 Uiso 0.539(6) 1 calc R U P A 2
H76D H 0.162175 1.049451 0.688512 0.098 Uiso 0.539(6) 1 calc R U P A 2
O5A O 0.1575(4) 0.7378(4) 1.0601(3) 0.1523(19) Uani 0.797(4) 1 d D U P B 2
C77A C 0.1109(5) 0.7261(4) 1.0047(4) 0.1229(19) Uani 0.797(4) 1 d D U P B 2
H77C H 0.167625 0.698534 0.974722 0.147 Uiso 0.797(4) 1 calc R U P B 2
H77D H 0.067068 0.685585 1.028241 0.147 Uiso 0.797(4) 1 calc R U P B 2
C78A C 0.0464(6) 0.8119(5) 0.9595(4) 0.130(2) Uani 0.797(4) 1 d D U P B 2
H78C H -0.023451 0.808847 0.952492 0.156 Uiso 0.797(4) 1 calc R U P B 2
H78D H 0.081481 0.832213 0.911054 0.156 Uiso 0.797(4) 1 calc R U P B 2
C79A C 0.0335(7) 0.8736(5) 0.9979(5) 0.160(3) Uani 0.797(4) 1 d D U P B 2
H79C H 0.037969 0.932472 0.962859 0.192 Uiso 0.797(4) 1 calc R U P B 2
H79D H -0.036526 0.883093 1.023755 0.192 Uiso 0.797(4) 1 calc R U P B 2
C80A C 0.1169(6) 0.8334(5) 1.0491(4) 0.134(2) Uani 0.797(4) 1 d D U P B 2
H80C H 0.089440 0.841959 1.095922 0.161 Uiso 0.797(4) 1 calc R U P B 2
H80D H 0.174160 0.861320 1.029810 0.161 Uiso 0.797(4) 1 calc R U P B 2
C12A C 0.969(2) 0.415(2) 0.782(2) 0.033(2) Uani 0.228(3) 1 d D U P C 2
C13A C 1.0773(14) 0.3694(12) 0.8035(9) 0.038(2) Uani 0.228(3) 1 d D U P C 2
C14A C 1.1447(9) 0.3358(8) 0.7556(6) 0.043(2) Uani 0.228(3) 1 d D U P C 2
H14A H 1.217438 0.306522 0.767288 0.051 Uiso 0.228(3) 1 calc R U P C 2
C15A C 1.1101(8) 0.3429(8) 0.6868(6) 0.044(2) Uani 0.228(3) 1 d D U P C 2
H15A H 1.162291 0.325944 0.652405 0.053 Uiso 0.228(3) 1 calc R U P C 2
C16A C 1.0085(8) 0.3721(8) 0.6705(6) 0.0415(19) Uani 0.228(3) 1 d D U P C 2
H16A H 0.989302 0.382501 0.623043 0.050 Uiso 0.228(3) 1 calc R U P C 2
C17A C 0.9246(12) 0.3887(9) 0.7263(10) 0.035(2) Uani 0.228(3) 1 d D U P C 2
C18A C 1.119(3) 0.385(2) 0.8621(15) 0.045(3) Uani 0.228(3) 1 d D U P C 2
H18D H 1.059125 0.409034 0.891347 0.067 Uiso 0.228(3) 1 calc R U P C 2
H18E H 1.165309 0.327574 0.893562 0.067 Uiso 0.228(3) 1 calc R U P C 2
H18F H 1.158899 0.427483 0.839502 0.067 Uiso 0.228(3) 1 calc R U P C 2
C19A C 0.9018(10) 0.2974(7) 0.7730(7) 0.046(2) Uani 0.228(3) 1 d D U P C 2
H19D H 0.846532 0.306986 0.810221 0.069 Uiso 0.228(3) 1 calc R U P C 2
H19E H 0.877752 0.275978 0.741011 0.069 Uiso 0.228(3) 1 calc R U P C 2
H19F H 0.966831 0.252577 0.796752 0.069 Uiso 0.228(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 K1 3.5585(6) . ?
V1 O1 1.8519(14) . ?
V1 O2 1.9356(14) . ?
V1 N1 1.9477(17) . ?
V1 N4 1.8722(17) . ?
V1 C1 2.002(2) . ?
K1 O1 2.8160(16) . ?
K1 O2 2.8326(15) . ?
K1 C28 3.310(2) . ?
K1 C29 3.275(2) . ?
K1 C31 3.275(2) . ?
K1 C33 3.2681(19) . ?
K1 C47 3.397(2) . ?
K1 C58 3.433(2) . ?
K1 O3 2.619(5) . ?
K1 O4 2.679(6) . ?
K1 O3A 2.682(10) . ?
K1 O4A 2.680(5) . ?
O1 C47 1.359(3) . ?
O2 C58 1.355(3) . ?
N1 C1 1.321(3) . ?
N1 C4 1.422(3) . ?
N2 C2 1.412(3) . ?
N2 C12 1.295(5) . ?
N2 C12A 1.320(16) . ?
N3 C3 1.281(3) . ?
N3 C20 1.417(3) . ?
N4 C28 1.437(2) . ?
N4 C38 1.408(2) . ?
C1 C2 1.362(3) . ?
C2 C3 1.465(3) . ?
C3 C17 1.542(4) . ?
C3 C17A 1.554(13) . ?
C4 C5 1.400(3) . ?
C4 C9 1.409(3) . ?
C5 C6 1.390(3) . ?
C5 C10 1.507(3) . ?
C6 C7 1.369(4) . ?
C7 C8 1.380(4) . ?
C8 C9 1.390(3) . ?
C9 C11 1.495(4) . ?
C20 C21 1.398(4) . ?
C20 C25 1.404(4) . ?
C21 C22 1.396(4) . ?
C21 C26 1.505(4) . ?
C22 C23 1.374(5) . ?
C23 C24 1.371(4) . ?
C24 C25 1.395(3) . ?
C25 C27 1.490(4) . ?
C28 C29 1.402(3) . ?
C28 C33 1.400(3) . ?
C29 C30 1.394(3) . ?
C29 C45 1.514(3) . ?
C30 C31 1.399(3) . ?
C31 C32 1.397(3) . ?
C31 C34 1.537(3) . ?
C32 C33 1.397(3) . ?
C33 C46 1.513(3) . ?
C34 C35 1.565(4) . ?
C34 C36 1.508(3) . ?
C34 C37 1.512(3) . ?
C38 C39 1.396(3) . ?
C38 C43 1.401(3) . ?
C39 C40 1.387(3) . ?
C40 C41 1.393(3) . ?
C41 C42 1.384(3) . ?
C41 C44 1.509(3) . ?
C42 C43 1.389(3) . ?
C45 C52 1.514(3) . ?
C46 C59 1.511(3) . ?
C47 C48 1.425(3) . ?
C47 C52 1.410(3) . ?
C48 C49 1.396(3) . ?
C48 C53 1.540(3) . ?
C49 C50 1.389(4) . ?
C50 C51 1.389(4) . ?
C50 C57 1.511(4) . ?
C51 C52 1.389(3) . ?
C53 C54 1.531(4) . ?
C53 C55 1.532(3) . ?
C53 C56 1.538(3) . ?
C58 C59 1.413(3) . ?
C58 C63 1.429(3) . ?
C59 C60 1.391(3) . ?
C60 C61 1.382(4) . ?
C61 C62 1.379(4) . ?
C61 C68 1.522(4) . ?
C62 C63 1.395(4) . ?
C63 C64 1.539(3) . ?
C64 C65 1.535(4) . ?
C64 C66 1.525(4) . ?
C64 C67 1.535(4) . ?
C81 C82 1.496(6) . ?
C82 C83 1.496(6) . ?
C83 C84 1.498(7) . ?
C84 C85 1.492(7) . ?
C85 C86 1.382(8) . ?
O3 C69 1.429(5) . ?
O3 C72 1.440(5) . ?
C69 C70 1.494(5) . ?
C70 C71 1.508(7) . ?
C71 C72 1.447(6) . ?
O4 C73 1.435(6) . ?
O4 C76 1.435(7) . ?
C73 C74 1.485(7) . ?
C74 C75 1.499(8) . ?
C75 C76 1.469(7) . ?
O5 C77 1.434(8) . ?
O5 C80 1.459(8) . ?
C77 C78 1.470(9) . ?
C78 C79 1.488(9) . ?
C79 C80 1.445(9) . ?
C12 C13 1.445(6) . ?
C12 C17 1.495(10) . ?
C13 C14 1.346(6) . ?
C13 C18 1.483(5) . ?
C14 C15 1.446(5) . ?
C15 C16 1.330(5) . ?
C16 C17 1.499(5) . ?
C17 C19 1.563(5) . ?
O3A C69A 1.433(7) . ?
O3A C72A 1.426(7) . ?
C69A C70A 1.489(7) . ?
C70A C71A 1.501(8) . ?
C71A C72A 1.439(7) . ?
O4A C73A 1.433(5) . ?
O4A C76A 1.454(6) . ?
C73A C74A 1.471(7) . ?
C74A C75A 1.496(7) . ?
C75A C76A 1.442(7) . ?
O5A C77A 1.452(6) . ?
O5A C80A 1.458(6) . ?
C77A C78A 1.432(7) . ?
C78A C79A 1.467(7) . ?
C79A C80A 1.432(7) . ?
C12A C13A 1.437(16) . ?
C12A C17A 1.59(3) . ?
C13A C14A 1.356(14) . ?
C13A C18A 1.504(16) . ?
C14A C15A 1.458(12) . ?
C15A C16A 1.328(12) . ?
C16A C17A 1.485(15) . ?
C17A C19A 1.576(15) . ?

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 K1 51.73(5) . . ?
O1 V1 O2 98.61(6) . . ?
O1 V1 N1 128.87(7) . . ?
O1 V1 N4 106.19(7) . . ?
O1 V1 C1 104.61(8) . . ?
O2 V1 K1 52.50(4) . . ?
O2 V1 N1 98.86(7) . . ?
O2 V1 C1 137.10(7) . . ?
N1 V1 K1 144.53(5) . . ?
N1 V1 C1 39.04(8) . . ?
N4 V1 K1 94.84(5) . . ?
N4 V1 O2 105.16(7) . . ?
N4 V1 N1 114.76(7) . . ?
N4 V1 C1 102.30(8) . . ?
C1 V1 K1 154.42(6) . . ?
O1 K1 O2 61.12(4) . . ?
O1 K1 C28 59.48(4) . . ?
O1 K1 C29 58.67(5) . . ?
O1 K1 C31 102.56(5) . . ?
O1 K1 C33 81.63(5) . . ?
O1 K1 C47 22.91(4) . . ?
O1 K1 C58 83.48(5) . . ?
O2 K1 C28 60.46(4) . . ?
O2 K1 C29 82.70(5) . . ?
O2 K1 C31 103.12(5) . . ?
O2 K1 C33 59.32(4) . . ?
O2 K1 C47 84.02(5) . . ?
O2 K1 C58 22.45(5) . . ?
C28 K1 C47 68.36(5) . . ?
C28 K1 C58 68.34(5) . . ?
C29 K1 C28 24.58(5) . . ?
C29 K1 C47 56.94(5) . . ?
C29 K1 C58 92.87(5) . . ?
C31 K1 C28 50.50(5) . . ?
C31 K1 C29 43.91(5) . . ?
C31 K1 C47 97.64(5) . . ?
C31 K1 C58 97.29(5) . . ?
C33 K1 C28 24.56(5) . . ?
C33 K1 C29 43.75(5) . . ?
C33 K1 C31 43.81(5) . . ?
C33 K1 C47 92.86(5) . . ?
C33 K1 C58 56.82(5) . . ?
C47 K1 C58 106.33(5) . . ?
O3 K1 O1 103.7(2) . . ?
O3 K1 O2 154.2(2) . . ?
O3 K1 C28 132.58(17) . . ?
O3 K1 C29 108.00(17) . . ?
O3 K1 C31 100.54(18) . . ?
O3 K1 C33 143.37(17) . . ?
O3 K1 C47 82.7(2) . . ?
O3 K1 C58 158.74(17) . . ?
O3 K1 O4 80.8(3) . . ?
O4 K1 O1 160.7(2) . . ?
O4 K1 O2 107.12(19) . . ?
O4 K1 C28 130.59(15) . . ?
O4 K1 C29 138.44(18) . . ?
O4 K1 C31 94.93(18) . . ?
O4 K1 C33 106.19(15) . . ?
O4 K1 C47 160.85(15) . . ?
O4 K1 C58 86.24(18) . . ?
O3A K1 O1 104.1(4) . . ?
O3A K1 O2 159.3(3) . . ?
O3A K1 C28 127.0(3) . . ?
O3A K1 C29 102.5(3) . . ?
O3A K1 C31 94.0(3) . . ?
O3A K1 C33 136.7(3) . . ?
O3A K1 C47 82.3(4) . . ?
O3A K1 C58 164.7(3) . . ?
O4A K1 O1 170.57(12) . . ?
O4A K1 O2 110.29(12) . . ?
O4A K1 C28 121.08(12) . . ?
O4A K1 C29 126.37(12) . . ?
O4A K1 C31 82.75(12) . . ?
O4A K1 C33 97.41(12) . . ?
O4A K1 C47 165.29(12) . . ?
O4A K1 C58 88.15(12) . . ?
O4A K1 O3A 83.0(4) . . ?
V1 O1 K1 97.18(6) . . ?
C47 O1 V1 150.55(14) . . ?
C47 O1 K1 103.31(11) . . ?
V1 O2 K1 94.67(6) . . ?
C58 O2 V1 149.44(13) . . ?
C58 O2 K1 104.55(11) . . ?
C1 N1 V1 72.70(12) . . ?
C1 N1 C4 133.21(19) . . ?
C4 N1 V1 154.07(15) . . ?
C12 N2 C2 108.5(4) . . ?
C12A N2 C2 106.7(12) . . ?
C3 N3 C20 124.49(19) . . ?
C28 N4 V1 103.83(12) . . ?
C38 N4 V1 139.86(13) . . ?
C38 N4 C28 116.27(16) . . ?
N1 C1 V1 68.26(12) . . ?
N1 C1 C2 137.9(2) . . ?
C2 C1 V1 153.35(17) . . ?
N2 C2 C3 110.91(18) . . ?
C1 C2 N2 123.89(19) . . ?
C1 C2 C3 125.18(19) . . ?
N3 C3 C2 124.3(2) . . ?
N3 C3 C17 131.7(3) . . ?
N3 C3 C17A 125.7(8) . . ?
C2 C3 C17 103.6(2) . . ?
C2 C3 C17A 109.5(8) . . ?
C5 C4 N1 118.70(19) . . ?
C5 C4 C9 121.4(2) . . ?
C9 C4 N1 119.8(2) . . ?
C4 C5 C10 121.72(19) . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 C10 120.0(2) . . ?
C7 C6 C5 121.2(3) . . ?
C6 C7 C8 119.9(2) . . ?
C7 C8 C9 121.8(2) . . ?
C4 C9 C11 121.7(2) . . ?
C8 C9 C4 117.2(2) . . ?
C8 C9 C11 121.0(2) . . ?
C21 C20 N3 118.8(2) . . ?
C21 C20 C25 121.2(2) . . ?
C25 C20 N3 119.3(2) . . ?
C20 C21 C26 120.2(3) . . ?
C22 C21 C20 117.9(3) . . ?
C22 C21 C26 121.9(3) . . ?
C23 C22 C21 121.4(3) . . ?
C24 C23 C22 120.0(2) . . ?
C23 C24 C25 121.1(3) . . ?
C20 C25 C27 122.2(2) . . ?
C24 C25 C20 118.2(2) . . ?
C24 C25 C27 119.6(2) . . ?
N4 C28 K1 116.69(11) . . ?
C29 C28 K1 76.33(11) . . ?
C29 C28 N4 119.67(18) . . ?
C33 C28 K1 76.05(11) . . ?
C33 C28 N4 119.35(17) . . ?
C33 C28 C29 120.93(18) . . ?
C28 C29 K1 79.09(11) . . ?
C28 C29 C45 120.56(18) . . ?
C30 C29 K1 76.58(12) . . ?
C30 C29 C28 118.16(19) . . ?
C30 C29 C45 121.27(18) . . ?
C45 C29 K1 115.29(12) . . ?
C29 C30 C31 122.51(19) . . ?
C30 C31 K1 76.57(12) . . ?
C30 C31 C34 119.63(18) . . ?
C32 C31 K1 75.80(12) . . ?
C32 C31 C30 117.56(18) . . ?
C32 C31 C34 122.73(19) . . ?
C34 C31 K1 120.20(14) . . ?
C31 C32 C33 121.77(19) . . ?
C28 C33 K1 79.39(11) . . ?
C28 C33 C46 120.04(17) . . ?
C32 C33 K1 76.05(11) . . ?
C32 C33 C28 118.88(18) . . ?
C32 C33 C46 121.07(18) . . ?
C46 C33 K1 116.04(12) . . ?
C31 C34 C35 107.72(19) . . ?
C36 C34 C31 110.5(2) . . ?
C36 C34 C35 107.7(2) . . ?
C36 C34 C37 111.1(2) . . ?
C37 C34 C31 112.86(19) . . ?
C37 C34 C35 106.8(2) . . ?
C39 C38 N4 120.89(18) . . ?
C39 C38 C43 118.03(18) . . ?
C43 C38 N4 121.08(18) . . ?
C40 C39 C38 120.22(19) . . ?
C39 C40 C41 122.05(19) . . ?
C40 C41 C44 121.0(2) . . ?
C42 C41 C40 117.43(19) . . ?
C42 C41 C44 121.6(2) . . ?
C41 C42 C43 121.5(2) . . ?
C42 C43 C38 120.74(19) . . ?
C29 C45 C52 115.92(18) . . ?
C59 C46 C33 115.92(17) . . ?
O1 C47 K1 53.77(10) . . ?
O1 C47 C48 120.0(2) . . ?
O1 C47 C52 119.20(19) . . ?
C48 C47 K1 109.59(15) . . ?
C52 C47 K1 102.75(13) . . ?
C52 C47 C48 120.8(2) . . ?
C47 C48 C53 122.5(2) . . ?
C49 C48 C47 116.6(2) . . ?
C49 C48 C53 120.8(2) . . ?
C50 C49 C48 123.8(2) . . ?
C49 C50 C57 120.8(3) . . ?
C51 C50 C49 117.9(2) . . ?
C51 C50 C57 121.2(3) . . ?
C50 C51 C52 121.7(2) . . ?
C47 C52 C45 121.83(19) . . ?
C51 C52 C45 118.9(2) . . ?
C51 C52 C47 119.2(2) . . ?
C54 C53 C48 111.7(2) . . ?
C54 C53 C55 109.5(2) . . ?
C54 C53 C56 106.7(2) . . ?
C55 C53 C48 109.0(2) . . ?
C55 C53 C56 107.3(2) . . ?
C56 C53 C48 112.4(2) . . ?
O2 C58 K1 53.00(10) . . ?
O2 C58 C59 119.91(18) . . ?
O2 C58 C63 121.0(2) . . ?
C59 C58 K1 102.17(13) . . ?
C59 C58 C63 119.0(2) . . ?
C63 C58 K1 111.41(15) . . ?
C58 C59 C46 122.30(19) . . ?
C60 C59 C46 117.8(2) . . ?
C60 C59 C58 119.8(2) . . ?
C61 C60 C59 122.0(2) . . ?
C60 C61 C68 120.7(3) . . ?
C62 C61 C60 117.7(2) . . ?
C62 C61 C68 121.6(3) . . ?
C61 C62 C63 123.8(2) . . ?
C58 C63 C64 122.3(2) . . ?
C62 C63 C58 117.6(2) . . ?
C62 C63 C64 120.1(2) . . ?
C65 C64 C63 112.4(2) . . ?
C66 C64 C63 110.9(2) . . ?
C66 C64 C65 107.1(2) . . ?
C66 C64 C67 110.0(3) . . ?
C67 C64 C63 109.2(2) . . ?
C67 C64 C65 107.1(2) . . ?
C81 C82 C83 115.4(4) . . ?
C82 C83 C84 113.4(4) . . ?
C85 C84 C83 117.5(5) . . ?
C86 C85 C84 113.6(6) . . ?
C69 O3 K1 123.2(5) . . ?
C69 O3 C72 107.2(3) . . ?
C72 O3 K1 128.8(4) . . ?
O3 C69 C70 107.8(4) . . ?
C69 C70 C71 103.3(4) . . ?
C72 C71 C70 105.2(4) . . ?
O3 C72 C71 104.6(4) . . ?
C73 O4 K1 143.0(4) . . ?
C76 O4 K1 108.7(4) . . ?
C76 O4 C73 107.9(4) . . ?
O4 C73 C74 107.7(4) . . ?
C73 C74 C75 102.6(4) . . ?
C76 C75 C74 103.8(5) . . ?
O4 C76 C75 103.6(5) . . ?
C77 O5 C80 105.0(7) . . ?
O5 C77 C78 106.6(7) . . ?
C77 C78 C79 105.0(5) . . ?
C80 C79 C78 106.9(6) . . ?
C79 C80 O5 104.6(7) . . ?
N2 C12 C13 124.7(7) . . ?
N2 C12 C17 114.3(5) . . ?
C13 C12 C17 120.7(4) . . ?
C12 C13 C18 120.6(5) . . ?
C14 C13 C12 116.7(4) . . ?
C14 C13 C18 122.3(5) . . ?
C13 C14 C15 121.4(3) . . ?
C16 C15 C14 123.2(3) . . ?
C15 C16 C17 118.6(3) . . ?
C3 C17 C19 107.7(3) . . ?
C12 C17 C3 101.4(3) . . ?
C12 C17 C16 111.2(5) . . ?
C12 C17 C19 108.4(6) . . ?
C16 C17 C3 120.6(3) . . ?
C16 C17 C19 107.0(3) . . ?
C69A O3A K1 121.0(9) . . ?
C72A O3A K1 129.8(8) . . ?
C72A O3A C69A 107.6(5) . . ?
O3A C69A C70A 106.1(5) . . ?
C69A C70A C71A 102.7(5) . . ?
C72A C71A C70A 107.1(5) . . ?
O3A C72A C71A 108.4(5) . . ?
C73A O4A K1 131.9(4) . . ?
C73A O4A C76A 104.6(4) . . ?
C76A O4A K1 119.2(5) . . ?
O4A C73A C74A 106.7(4) . . ?
C73A C74A C75A 104.3(4) . . ?
C76A C75A C74A 107.1(5) . . ?
C75A C76A O4A 105.8(4) . . ?
C77A O5A C80A 106.6(4) . . ?
C78A C77A O5A 109.0(4) . . ?
C77A C78A C79A 105.9(5) . . ?
C80A C79A C78A 107.3(5) . . ?
C79A C80A O5A 107.3(4) . . ?
N2 C12A C13A 123(2) . . ?
N2 C12A C17A 117.6(17) . . ?
C13A C12A C17A 118.5(14) . . ?
C12A C13A C18A 120.1(19) . . ?
C14A C13A C12A 116.2(18) . . ?
C14A C13A C18A 120.8(18) . . ?
C13A C14A C15A 122.7(12) . . ?
C16A C15A C14A 122.5(10) . . ?
C15A C16A C17A 120.1(11) . . ?
C3 C17A C12A 94.8(11) . . ?
C3 C17A C19A 114.4(10) . . ?
C16A C17A C3 122.3(12) . . ?
C16A C17A C12A 109.3(18) . . ?
C16A C17A C19A 108.2(11) . . ?
C19A C17A C12A 106(2) . . ?

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 O1 C47 K1 -132.9(3) . . . . ?
V1 O1 C47 C48 133.9(2) . . . . ?
V1 O1 C47 C52 -48.4(4) . . . . ?
V1 O2 C58 K1 127.2(3) . . . . ?
V1 O2 C58 C59 44.6(4) . . . . ?
V1 O2 C58 C63 -138.2(2) . . . . ?
V1 N1 C1 C2 173.6(3) . . . . ?
V1 N1 C4 C5 -54.2(4) . . . . ?
V1 N1 C4 C9 122.9(3) . . . . ?
V1 N4 C28 K1 1.14(14) . . . . ?
V1 N4 C28 C29 -87.83(18) . . . . ?
V1 N4 C28 C33 89.59(18) . . . . ?
V1 N4 C38 C39 -8.5(3) . . . . ?
V1 N4 C38 C43 172.40(16) . . . . ?
V1 C1 C2 N2 173.7(3) . . . . ?
V1 C1 C2 C3 -5.1(5) . . . . ?
K1 V1 O1 C47 134.1(3) . . . . ?
K1 V1 N4 C28 -0.95(12) . . . . ?
K1 V1 N4 C38 -178.5(2) . . . . ?
K1 O1 C47 C48 -93.26(19) . . . . ?
K1 O1 C47 C52 84.49(19) . . . . ?
K1 O2 C58 C59 -82.59(19) . . . . ?
K1 O2 C58 C63 94.6(2) . . . . ?
K1 C28 C29 C30 68.21(17) . . . . ?
K1 C28 C29 C45 -113.05(18) . . . . ?
K1 C28 C33 C32 -67.46(16) . . . . ?
K1 C28 C33 C46 114.06(17) . . . . ?
K1 C29 C30 C31 68.62(19) . . . . ?
K1 C29 C45 C52 15.7(2) . . . . ?
K1 C31 C32 C33 70.03(18) . . . . ?
K1 C31 C34 C35 -153.36(16) . . . . ?
K1 C31 C34 C36 -36.0(3) . . . . ?
K1 C31 C34 C37 89.1(2) . . . . ?
K1 C33 C46 C59 -16.4(2) . . . . ?
K1 C47 C48 C49 118.8(2) . . . . ?
K1 C47 C48 C53 -65.3(2) . . . . ?
K1 C47 C52 C45 61.1(2) . . . . ?
K1 C47 C52 C51 -122.92(19) . . . . ?
K1 C58 C59 C46 -60.3(2) . . . . ?
K1 C58 C59 C60 122.15(19) . . . . ?
K1 C58 C63 C62 -117.5(2) . . . . ?
K1 C58 C63 C64 61.7(3) . . . . ?
K1 O3 C69 C70 153.5(6) . . . . ?
K1 O3 C72 C71 -137.5(6) . . . . ?
K1 O4 C73 C74 162.4(9) . . . . ?
K1 O4 C76 C75 -145.1(6) . . . . ?
K1 O3A C69A C70A 140.7(11) . . . . ?
K1 O3A C72A C71A -152.0(10) . . . . ?
K1 O4A C73A C74A 122.8(6) . . . . ?
K1 O4A C76A C75A -126.7(6) . . . . ?
O1 V1 N4 C28 50.54(13) . . . . ?
O1 V1 N4 C38 -127.0(2) . . . . ?
O1 C47 C48 C49 177.6(2) . . . . ?
O1 C47 C48 C53 -6.6(3) . . . . ?
O1 C47 C52 C45 5.6(3) . . . . ?
O1 C47 C52 C51 -178.3(2) . . . . ?
O2 V1 O1 K1 25.35(6) . . . . ?
O2 V1 O1 C47 159.4(3) . . . . ?
O2 V1 N4 C28 -53.36(13) . . . . ?
O2 V1 N4 C38 129.1(2) . . . . ?
O2 C58 C59 C46 -6.1(3) . . . . ?
O2 C58 C59 C60 176.3(2) . . . . ?
O2 C58 C63 C62 -176.2(2) . . . . ?
O2 C58 C63 C64 2.9(3) . . . . ?
N1 V1 O1 K1 134.15(7) . . . . ?
N1 V1 O1 C47 -91.8(3) . . . . ?
N1 V1 N4 C28 -160.86(12) . . . . ?
N1 V1 N4 C38 21.6(2) . . . . ?
N1 C1 C2 N2 7.0(4) . . . . ?
N1 C1 C2 C3 -171.8(2) . . . . ?
N1 C4 C5 C6 -179.7(2) . . . . ?
N1 C4 C5 C10 1.0(3) . . . . ?
N1 C4 C9 C8 179.1(2) . . . . ?
N1 C4 C9 C11 -3.5(3) . . . . ?
N2 C2 C3 N3 178.5(2) . . . . ?
N2 C2 C3 C17 -7.7(3) . . . . ?
N2 C2 C3 C17A 5.5(6) . . . . ?
N2 C12 C13 C14 152.7(8) . . . . ?
N2 C12 C13 C18 -19.8(14) . . . . ?
N2 C12 C17 C3 -10.8(10) . . . . ?
N2 C12 C17 C16 -140.3(8) . . . . ?
N2 C12 C17 C19 102.3(9) . . . . ?
N2 C12A C13A C14A -143(3) . . . . ?
N2 C12A C13A C18A 18(6) . . . . ?
N2 C12A C17A C3 4(4) . . . . ?
N2 C12A C17A C16A 131(3) . . . . ?
N2 C12A C17A C19A -113(3) . . . . ?
N3 C3 C17 C12 -176.6(6) . . . . ?
N3 C3 C17 C16 -53.3(5) . . . . ?
N3 C3 C17 C19 69.7(4) . . . . ?
N3 C3 C17A C12A -178.2(18) . . . . ?
N3 C3 C17A C16A 65.4(16) . . . . ?
N3 C3 C17A C19A -68.5(15) . . . . ?
N3 C20 C21 C22 171.9(2) . . . . ?
N3 C20 C21 C26 -7.0(4) . . . . ?
N3 C20 C25 C24 -172.0(2) . . . . ?
N3 C20 C25 C27 5.8(4) . . . . ?
N4 V1 O1 K1 -83.27(7) . . . . ?
N4 V1 O1 C47 50.8(3) . . . . ?
N4 C28 C29 K1 113.17(16) . . . . ?
N4 C28 C29 C30 -178.62(17) . . . . ?
N4 C28 C29 C45 0.1(3) . . . . ?
N4 C28 C33 K1 -113.03(16) . . . . ?
N4 C28 C33 C32 179.50(17) . . . . ?
N4 C28 C33 C46 1.0(3) . . . . ?
N4 C38 C39 C40 -178.58(19) . . . . ?
N4 C38 C43 C42 179.25(19) . . . . ?
C1 V1 O1 K1 168.98(6) . . . . ?
C1 V1 O1 C47 -57.0(3) . . . . ?
C1 V1 N4 C28 159.94(12) . . . . ?
C1 V1 N4 C38 -17.6(2) . . . . ?
C1 N1 C4 C5 123.7(3) . . . . ?
C1 N1 C4 C9 -59.1(3) . . . . ?
C1 C2 C3 N3 -2.6(4) . . . . ?
C1 C2 C3 C17 171.3(3) . . . . ?
C1 C2 C3 C17A -175.6(6) . . . . ?
C2 N2 C12 C13 -167.1(9) . . . . ?
C2 N2 C12 C17 6.4(10) . . . . ?
C2 N2 C12A C13A 168(3) . . . . ?
C2 N2 C12A C17A -1(4) . . . . ?
C2 C3 C17 C12 10.2(6) . . . . ?
C2 C3 C17 C16 133.6(4) . . . . ?
C2 C3 C17 C19 -103.4(3) . . . . ?
C2 C3 C17A C12A -5(2) . . . . ?
C2 C3 C17A C16A -121.8(14) . . . . ?
C2 C3 C17A C19A 104.3(13) . . . . ?
C3 N3 C20 C21 89.5(3) . . . . ?
C3 N3 C20 C25 -100.0(3) . . . . ?
C4 N1 C1 V1 -179.1(2) . . . . ?
C4 N1 C1 C2 -5.4(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C4 C9 C8 -3.8(3) . . . . ?
C5 C4 C9 C11 173.6(2) . . . . ?
C5 C6 C7 C8 -1.4(5) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C8 C9 C4 1.9(4) . . . . ?
C7 C8 C9 C11 -175.5(3) . . . . ?
C9 C4 C5 C6 3.2(3) . . . . ?
C9 C4 C5 C10 -176.1(2) . . . . ?
C10 C5 C6 C7 178.8(3) . . . . ?
C20 N3 C3 C2 -179.4(2) . . . . ?
C20 N3 C3 C17 8.7(4) . . . . ?
C20 N3 C3 C17A -7.5(8) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C20 C25 C24 -1.8(4) . . . . ?
C21 C20 C25 C27 176.0(2) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C20 0.7(4) . . . . ?
C23 C24 C25 C27 -177.2(3) . . . . ?
C25 C20 C21 C22 1.6(4) . . . . ?
C25 C20 C21 C26 -177.2(3) . . . . ?
C26 C21 C22 C23 178.6(3) . . . . ?
C28 N4 C38 C39 174.11(18) . . . . ?
C28 N4 C38 C43 -5.0(3) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C28 C29 C45 C52 107.8(2) . . . . ?
C28 C33 C46 C59 -109.1(2) . . . . ?
C29 C28 C33 K1 64.36(17) . . . . ?
C29 C28 C33 C32 -3.1(3) . . . . ?
C29 C28 C33 C46 178.41(17) . . . . ?
C29 C30 C31 K1 -68.66(19) . . . . ?
C29 C30 C31 C32 -2.8(3) . . . . ?
C29 C30 C31 C34 174.0(2) . . . . ?
C29 C45 C52 C47 -59.0(3) . . . . ?
C29 C45 C52 C51 125.0(2) . . . . ?
C30 C29 C45 C52 -73.5(3) . . . . ?
C30 C31 C32 C33 3.8(3) . . . . ?
C30 C31 C34 C35 -62.1(3) . . . . ?
C30 C31 C34 C36 55.3(3) . . . . ?
C30 C31 C34 C37 -179.7(2) . . . . ?
C31 C32 C33 K1 -70.18(18) . . . . ?
C31 C32 C33 C28 -0.9(3) . . . . ?
C31 C32 C33 C46 177.58(18) . . . . ?
C32 C31 C34 C35 114.5(2) . . . . ?
C32 C31 C34 C36 -128.1(2) . . . . ?
C32 C31 C34 C37 -3.0(3) . . . . ?
C32 C33 C46 C59 72.5(2) . . . . ?
C33 C28 C29 K1 -64.21(17) . . . . ?
C33 C28 C29 C30 4.0(3) . . . . ?
C33 C28 C29 C45 -177.26(18) . . . . ?
C33 C46 C59 C58 59.3(3) . . . . ?
C33 C46 C59 C60 -123.1(2) . . . . ?
C34 C31 C32 C33 -173.0(2) . . . . ?
C38 N4 C28 K1 179.39(12) . . . . ?
C38 N4 C28 C29 90.4(2) . . . . ?
C38 N4 C28 C33 -92.2(2) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C39 C38 C43 C42 0.1(3) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C39 C40 C41 C44 178.8(2) . . . . ?
C40 C41 C42 C43 0.9(3) . . . . ?
C41 C42 C43 C38 -0.9(3) . . . . ?
C43 C38 C39 C40 0.5(3) . . . . ?
C44 C41 C42 C43 -178.1(2) . . . . ?
C45 C29 C30 C31 -179.72(19) . . . . ?
C46 C59 C60 C61 -178.0(2) . . . . ?
C47 C48 C49 C50 1.1(4) . . . . ?
C47 C48 C53 C54 55.8(3) . . . . ?
C47 C48 C53 C55 -65.3(3) . . . . ?
C47 C48 C53 C56 175.8(2) . . . . ?
C48 C47 C52 C45 -176.6(2) . . . . ?
C48 C47 C52 C51 -0.6(3) . . . . ?
C48 C49 C50 C51 -1.2(4) . . . . ?
C48 C49 C50 C57 176.0(3) . . . . ?
C49 C48 C53 C54 -128.5(3) . . . . ?
C49 C48 C53 C55 110.4(3) . . . . ?
C49 C48 C53 C56 -8.5(3) . . . . ?
C49 C50 C51 C52 0.3(4) . . . . ?
C50 C51 C52 C45 176.7(2) . . . . ?
C50 C51 C52 C47 0.5(4) . . . . ?
C52 C47 C48 C49 -0.1(3) . . . . ?
C52 C47 C48 C53 175.7(2) . . . . ?
C53 C48 C49 C50 -174.9(2) . . . . ?
C57 C50 C51 C52 -176.9(3) . . . . ?
C58 C59 C60 C61 -0.3(4) . . . . ?
C58 C63 C64 C65 175.6(2) . . . . ?
C58 C63 C64 C66 55.7(3) . . . . ?
C58 C63 C64 C67 -65.6(3) . . . . ?
C59 C58 C63 C62 1.0(3) . . . . ?
C59 C58 C63 C64 -179.9(2) . . . . ?
C59 C60 C61 C62 1.5(4) . . . . ?
C59 C60 C61 C68 -179.0(3) . . . . ?
C60 C61 C62 C63 -1.6(5) . . . . ?
C61 C62 C63 C58 0.3(4) . . . . ?
C61 C62 C63 C64 -178.9(3) . . . . ?
C62 C63 C64 C65 -5.2(4) . . . . ?
C62 C63 C64 C66 -125.1(3) . . . . ?
C62 C63 C64 C67 113.5(3) . . . . ?
C63 C58 C59 C46 176.60(19) . . . . ?
C63 C58 C59 C60 -1.0(3) . . . . ?
C68 C61 C62 C63 179.0(3) . . . . ?
C81 C82 C83 C84 -180.0(4) . . . . ?
C82 C83 C84 C85 -170.0(5) . . . . ?
C83 C84 C85 C86 -61.7(9) . . . . ?
O3 C69 C70 C71 -4.4(9) . . . . ?
C69 O3 C72 C71 32.3(8) . . . . ?
C69 C70 C71 C72 23.9(7) . . . . ?
C70 C71 C72 O3 -34.6(7) . . . . ?
C72 O3 C69 C70 -16.9(9) . . . . ?
O4 C73 C74 C75 -15.8(11) . . . . ?
C73 O4 C76 C75 28.7(11) . . . . ?
C73 C74 C75 C76 33.0(10) . . . . ?
C74 C75 C76 O4 -38.3(10) . . . . ?
C76 O4 C73 C74 -7.8(12) . . . . ?
O5 C77 C78 C79 15(3) . . . . ?
C77 O5 C80 C79 35(2) . . . . ?
C77 C78 C79 C80 7(3) . . . . ?
C78 C79 C80 O5 -25(3) . . . . ?
C80 O5 C77 C78 -31(2) . . . . ?
C12 N2 C2 C1 -177.7(7) . . . . ?
C12 N2 C2 C3 1.2(7) . . . . ?
C12 C13 C14 C15 -1.5(8) . . . . ?
C13 C12 C17 C3 163.0(8) . . . . ?
C13 C12 C17 C16 33.5(11) . . . . ?
C13 C12 C17 C19 -83.9(10) . . . . ?
C13 C14 C15 C16 8.4(6) . . . . ?
C14 C15 C16 C17 7.1(6) . . . . ?
C15 C16 C17 C3 -144.6(4) . . . . ?
C15 C16 C17 C12 -26.1(6) . . . . ?
C15 C16 C17 C19 92.1(5) . . . . ?
C17 C12 C13 C14 -20.5(12) . . . . ?
C17 C12 C13 C18 167.1(7) . . . . ?
C18 C13 C14 C15 170.8(5) . . . . ?
O3A C69A C70A C71A 28.1(15) . . . . ?
C69A O3A C72A C71A 13.5(15) . . . . ?
C69A C70A C71A C72A -20.0(14) . . . . ?
C70A C71A C72A O3A 4.7(14) . . . . ?
C72A O3A C69A C70A -26.4(16) . . . . ?
O4A C73A C74A C75A 20.3(9) . . . . ?
C73A O4A C76A C75A 32.8(9) . . . . ?
C73A C74A C75A C76A 0.1(11) . . . . ?
C74A C75A C76A O4A -20.1(11) . . . . ?
C76A O4A C73A C74A -33.0(8) . . . . ?
O5A C77A C78A C79A -13.2(9) . . . . ?
C77A O5A C80A C79A 10.6(8) . . . . ?
C77A C78A C79A C80A 19.8(10) . . . . ?
C78A C79A C80A O5A -18.8(10) . . . . ?
C80A O5A C77A C78A 1.8(8) . . . . ?
C12A N2 C2 C1 179(2) . . . . ?
C12A N2 C2 C3 -2(2) . . . . ?
C12A C13A C14A C15A -2(3) . . . . ?
C13A C12A C17A C3 -165(3) . . . . ?
C13A C12A C17A C16A -39(4) . . . . ?
C13A C12A C17A C19A 78(4) . . . . ?
C13A C14A C15A C16A -9(2) . . . . ?
C14A C15A C16A C17A -7(2) . . . . ?
C15A C16A C17A C3 137.6(14) . . . . ?
C15A C16A C17A C12A 29(2) . . . . ?
C15A C16A C17A C19A -86.1(17) . . . . ?
C17A C12A C13A C14A 26(4) . . . . ?
C17A C12A C13A C18A -173(3) . . . . ?
C18A C13A C14A C15A -162.4(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.751
####################################################################### 
# 
# 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_v_ono_dmap_k_dme
_database_code_depnum_ccdc_archive 'CCDC 2075713'
loop_
_audit_author_name
_audit_author_address
'Yutaka Ishida'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2021-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_formula_moiety         'C59 H80 K N5 O4 V, C6 H14'
_chemical_formula_sum            'C65 H94 K N5 O4 V'
_chemical_formula_weight         1099.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'

loop_
_space_group_symop_operation_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                   39.7195(2)
_cell_length_b                   17.1396(1)
_cell_length_c                   18.6902(1)
_cell_angle_alpha                90
_cell_angle_beta                 93.079(1)
_cell_angle_gamma                90
_cell_volume                     12705.48(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25797
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      76.1690
_cell_measurement_theta_min      2.7960
_exptl_absorpt_coefficient_mu    2.260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       plate
_exptl_crystal_F_000             4744
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.059
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43475
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      123.0
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
#--------------------------------------------------------------------------
 1 ω -10.00 42.00 0.50 2.34 -- -38.95 19.00 60.00 104
 2 ω -12.00 44.00 0.50 2.34 -- -38.95 19.00 150.00 112
 3 ω -27.00 1.00 0.50 2.34 -- -38.95 103.00 153.00 56
 4 ω -38.00 40.00 0.50 2.34 -- -38.95 37.00 90.00 156
 5 ω -12.00 39.00 0.50 2.34 -- -38.95 37.00 -90.00 102
 6 ω -2.00 25.00 0.50 2.34 -- 38.95-103.00 51.00 54
 7 ω 71.00 98.00 0.50 9.36 -- 113.00-103.00 51.00 54
 8 ω 67.00 102.00 0.50 9.36 -- 113.00 -94.00 90.00 70
 9 ω 76.00 106.00 0.50 9.36 -- 113.00-111.00 150.00 60
 10 ω 46.00 74.00 0.50 9.36 -- 113.00 -61.00 120.00 56
 11 ω 34.00 70.00 0.50 9.36 -- 113.00-111.00 150.00 72
 12 ω 36.00 95.00 0.50 9.36 -- 113.00-111.00 30.00 118
 13 ω 56.00 105.00 0.50 9.36 -- 113.00 -94.00 -30.00 98
 14 ω 38.00 75.00 0.50 9.36 -- 113.00 -61.00 -60.00 74
 15 ω 33.00 96.00 0.50 9.36 -- 113.00-111.00 -30.00 126
 16 ω 36.00 90.00 0.50 9.36 -- 113.00-111.00-120.00 108
 17 ω 47.00 72.00 0.50 9.36 -- 113.00 -94.00-180.00 50
 18 ω 42.00 99.00 0.50 9.36 -- 113.00-111.00-150.00 114
 19 ω 90.00 119.00 0.50 9.36 -- 113.00 30.00 -30.00 58
 20 ω 127.00 178.00 0.50 9.36 -- 113.00 30.00 -30.00 102
 21 ω 136.00 162.00 0.50 9.36 -- 113.00 111.00 0.00 52
 22 ω 106.00 132.00 0.50 9.36 -- 113.00 111.00 0.00 52
 23 ω 86.00 112.00 0.50 9.36 -- 113.00 45.00 90.00 52
 24 ω 117.00 178.00 0.50 9.36 -- 113.00 45.00 90.00 122
 25 ω 100.00 172.00 0.50 9.36 -- 113.00 103.00 153.00 144
 26 ω 84.00 176.00 0.50 9.36 -- 113.00 61.00 120.00 184
 27 ω 82.00 129.00 0.50 9.36 -- 113.00 77.00 120.00 94
 28 ω -86.00 -32.00 0.50 2.34 -- -38.95 103.00 153.00 108
 29 ω -93.00 -67.00 0.50 9.36 -- -102.00 103.00 153.00 52
 30 ω -62.00 -37.00 0.50 9.36 -- -102.00 61.00 -30.00 50
 31 ω -153.00-128.00 0.50 9.36 -- -102.00-103.00 51.00 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0369659000
_diffrn_orient_matrix_UB_12      0.0186555000
_diffrn_orient_matrix_UB_13      0.0143440000
_diffrn_orient_matrix_UB_21      -0.0049450000
_diffrn_orient_matrix_UB_22      -0.0842002000
_diffrn_orient_matrix_UB_23      0.0262856000
_diffrn_orient_matrix_UB_31      0.0108363000
_diffrn_orient_matrix_UB_32      0.0253208000
_diffrn_orient_matrix_UB_33      0.0769360000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11910
_reflns_number_total             12888
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         12888
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.077
_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)+(0.0580P)²+7.1119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1026
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.66878(2) 0.36505(2) 0.23823(2) 0.02220(7) Uani 1 1 d . . . . .
K1 K 0.59896(2) 0.28137(2) 0.33043(2) 0.02922(8) Uani 1 1 d . . . . .
O1 O 0.62485(2) 0.41275(5) 0.28004(5) 0.02616(19) Uani 1 1 d . . . . .
O2 O 0.64528(2) 0.25698(5) 0.23352(5) 0.02533(19) Uani 1 1 d . . . . .
O3 O 0.54094(3) 0.30541(8) 0.40208(8) 0.0488(3) Uani 1 1 d . . . . .
O4 O 0.54720(3) 0.16777(7) 0.32788(7) 0.0494(3) Uani 1 1 d . . . . .
N1 N 0.69585(3) 0.36697(6) 0.33800(6) 0.0242(2) Uani 1 1 d . . . . .
N2 N 0.68051(3) 0.48240(6) 0.20421(6) 0.0248(2) Uani 1 1 d . . . . .
N3 N 0.70606(3) 0.71326(7) 0.15422(6) 0.0305(3) Uani 1 1 d . . . . .
N4 N 0.70954(3) 0.31675(7) 0.17029(6) 0.0252(2) Uani 1 1 d . . . . .
N5 N 0.79133(3) 0.20752(7) 0.07498(7) 0.0345(3) Uani 1 1 d . . . . .
C1 C 0.60910(3) 0.46839(7) 0.31433(7) 0.0262(3) Uani 1 1 d . . . . .
C2 C 0.58048(4) 0.50905(8) 0.28188(8) 0.0315(3) Uani 1 1 d . . . . .
C3 C 0.56193(4) 0.55830(9) 0.32461(9) 0.0387(3) Uani 1 1 d . . . . .
H3 H 0.542600 0.583348 0.303084 0.046 Uiso 1 1 calc R U . . .
C4 C 0.57002(4) 0.57278(10) 0.39628(9) 0.0427(4) Uani 1 1 d . . . . .
C5 C 0.59941(4) 0.53899(9) 0.42562(8) 0.0354(3) Uani 1 1 d . . . . .
H5 H 0.606410 0.550713 0.473826 0.043 Uiso 1 1 calc R U . . .
C6 C 0.61897(3) 0.48848(8) 0.38673(7) 0.0282(3) Uani 1 1 d . . . . .
C7 C 0.56925(4) 0.49736(9) 0.20252(8) 0.0341(3) Uani 1 1 d . . . . .
C8 C 0.59858(4) 0.51057(14) 0.15436(9) 0.0515(5) Uani 1 1 d . . . . .
H8A H 0.615676 0.470075 0.163695 0.077 Uiso 1 1 calc R U . . .
H8B H 0.608556 0.561965 0.164437 0.077 Uiso 1 1 calc R U . . .
H8C H 0.590339 0.508143 0.104040 0.077 Uiso 1 1 calc R U . . .
C9 C 0.55529(6) 0.41542(12) 0.19207(12) 0.0614(6) Uani 1 1 d . . . . .
H9A H 0.572643 0.377296 0.207129 0.092 Uiso 1 1 calc R U . . .
H9B H 0.548603 0.407331 0.141374 0.092 Uiso 1 1 calc R U . . .
H9C H 0.535617 0.408754 0.220949 0.092 Uiso 1 1 calc R U . . .
C10 C 0.54156(5) 0.55482(13) 0.17626(11) 0.0567(5) Uani 1 1 d . . . . .
H10A H 0.549372 0.608413 0.184851 0.085 Uiso 1 1 calc R U . . .
H10B H 0.521178 0.545549 0.202336 0.085 Uiso 1 1 calc R U . . .
H10C H 0.536469 0.547140 0.124858 0.085 Uiso 1 1 calc R U . . .
C11 C 0.54737(6) 0.62117(14) 0.44179(12) 0.0614(5) Uani 1 1 d . . . . .
H11A H 0.531435 0.650864 0.410571 0.092 Uiso 1 1 calc R U . . .
H11B H 0.561164 0.657299 0.471554 0.092 Uiso 1 1 calc R U . . .
H11C H 0.534881 0.586595 0.472644 0.092 Uiso 1 1 calc R U . . .
C12 C 0.65100(3) 0.45722(8) 0.42443(7) 0.0265(3) Uani 1 1 d . . . . .
H12A H 0.670495 0.476367 0.398632 0.032 Uiso 1 1 calc R U . . .
H12B H 0.652920 0.479359 0.473397 0.032 Uiso 1 1 calc R U . . .
C13 C 0.67534(3) 0.32814(7) 0.38712(7) 0.0238(2) Uani 1 1 d . . . . .
C14 C 0.65347(3) 0.36957(7) 0.43013(7) 0.0246(3) Uani 1 1 d . . . . .
C15 C 0.63342(3) 0.33011(8) 0.47769(7) 0.0262(3) Uani 1 1 d . . . . .
H15 H 0.619244 0.359501 0.506921 0.031 Uiso 1 1 calc R U . . .
C16 C 0.63360(3) 0.24878(8) 0.48357(7) 0.0274(3) Uani 1 1 d . . . . .
C17 C 0.65419(3) 0.20855(8) 0.43791(7) 0.0268(3) Uani 1 1 d . . . . .
H17 H 0.654400 0.153158 0.439546 0.032 Uiso 1 1 calc R U . . .
C18 C 0.67445(3) 0.24615(8) 0.39003(7) 0.0250(3) Uani 1 1 d . . . . .
C19 C 0.61281(4) 0.20416(9) 0.53734(8) 0.0335(3) Uani 1 1 d . . . . .
C20 C 0.58703(5) 0.25610(11) 0.57133(11) 0.0504(4) Uani 1 1 d . . . . .
H20A H 0.598717 0.297802 0.598582 0.076 Uiso 1 1 calc R U . . .
H20B H 0.573779 0.224900 0.603572 0.076 Uiso 1 1 calc R U . . .
H20C H 0.571997 0.279054 0.533720 0.076 Uiso 1 1 calc R U . . .
C21 C 0.63662(5) 0.16921(12) 0.59593(10) 0.0494(4) Uani 1 1 d . . . . .
H21A H 0.653877 0.137781 0.573868 0.074 Uiso 1 1 calc R U . . .
H21B H 0.623748 0.136112 0.627361 0.074 Uiso 1 1 calc R U . . .
H21C H 0.647483 0.211338 0.624102 0.074 Uiso 1 1 calc R U . . .
C22 C 0.59376(5) 0.13655(11) 0.49892(10) 0.0484(4) Uani 1 1 d . . . . .
H22A H 0.578611 0.157472 0.460489 0.073 Uiso 1 1 calc R U . . .
H22B H 0.580568 0.108228 0.533341 0.073 Uiso 1 1 calc R U . . .
H22C H 0.609994 0.100935 0.478499 0.073 Uiso 1 1 calc R U . . .
C23 C 0.72383(3) 0.40453(7) 0.36688(7) 0.0240(2) Uani 1 1 d . . . . .
C24 C 0.74545(3) 0.44765(8) 0.32358(7) 0.0266(3) Uani 1 1 d . . . . .
H24 H 0.740095 0.451355 0.273540 0.032 Uiso 1 1 calc R U . . .
C25 C 0.77415(3) 0.48450(8) 0.35220(8) 0.0296(3) Uani 1 1 d . . . . .
H25 H 0.787961 0.512319 0.321004 0.036 Uiso 1 1 calc R U . . .
C26 C 0.78351(3) 0.48222(8) 0.42521(8) 0.0307(3) Uani 1 1 d . . . . .
C27 C 0.76249(4) 0.44070(8) 0.46850(8) 0.0305(3) Uani 1 1 d . . . . .
H27 H 0.767944 0.438088 0.518557 0.037 Uiso 1 1 calc R U . . .
C28 C 0.73381(3) 0.40299(8) 0.44078(7) 0.0272(3) Uani 1 1 d . . . . .
H28 H 0.720328 0.375045 0.472535 0.033 Uiso 1 1 calc R U . . .
C29 C 0.81464(4) 0.52370(10) 0.45585(10) 0.0405(3) Uani 1 1 d . . . . .
H29A H 0.808444 0.575748 0.472411 0.061 Uiso 1 1 calc R U . . .
H29B H 0.831043 0.528594 0.418760 0.061 Uiso 1 1 calc R U . . .
H29C H 0.824625 0.493645 0.496251 0.061 Uiso 1 1 calc R U . . .
C30 C 0.69369(3) 0.19770(8) 0.33826(7) 0.0267(3) Uani 1 1 d . . . . .
H30A H 0.706102 0.232728 0.306805 0.032 Uiso 1 1 calc R U . . .
H30B H 0.710393 0.164809 0.365457 0.032 Uiso 1 1 calc R U . . .
C31 C 0.64713(3) 0.17986(7) 0.24076(7) 0.0244(2) Uani 1 1 d . . . . .
C32 C 0.62651(3) 0.12816(8) 0.19689(7) 0.0275(3) Uani 1 1 d . . . . .
C33 C 0.62863(4) 0.04800(8) 0.21114(8) 0.0320(3) Uani 1 1 d . . . . .
H33 H 0.614575 0.013851 0.182825 0.038 Uiso 1 1 calc R U . . .
C34 C 0.65000(4) 0.01566(8) 0.26407(8) 0.0327(3) Uani 1 1 d . . . . .
C35 C 0.67111(4) 0.06603(8) 0.30370(8) 0.0298(3) Uani 1 1 d . . . . .
H35 H 0.686543 0.045086 0.339243 0.036 Uiso 1 1 calc R U . . .
C36 C 0.67025(3) 0.14616(8) 0.29276(7) 0.0255(3) Uani 1 1 d . . . . .
C37 C 0.60344(4) 0.15879(9) 0.13423(8) 0.0328(3) Uani 1 1 d . . . . .
C38 C 0.62460(4) 0.19916(10) 0.07871(8) 0.0385(3) Uani 1 1 d . . . . .
H38A H 0.637010 0.242848 0.101356 0.058 Uiso 1 1 calc R U . . .
H38B H 0.609714 0.218703 0.039199 0.058 Uiso 1 1 calc R U . . .
H38C H 0.640598 0.161689 0.060120 0.058 Uiso 1 1 calc R U . . .
C39 C 0.58322(5) 0.09321(12) 0.09573(11) 0.0530(5) Uani 1 1 d . . . . .
H39A H 0.598805 0.055439 0.076143 0.079 Uiso 1 1 calc R U . . .
H39B H 0.568838 0.115457 0.056651 0.079 Uiso 1 1 calc R U . . .
H39C H 0.569144 0.066938 0.129839 0.079 Uiso 1 1 calc R U . . .
C40 C 0.57802(4) 0.21820(11) 0.16032(9) 0.0422(4) Uani 1 1 d . . . . .
H40A H 0.590130 0.262975 0.181776 0.063 Uiso 1 1 calc R U . . .
H40B H 0.564318 0.193751 0.196187 0.063 Uiso 1 1 calc R U . . .
H40C H 0.563353 0.235870 0.119687 0.063 Uiso 1 1 calc R U . . .
C41 C 0.65143(5) -0.07120(9) 0.27764(10) 0.0483(4) Uani 1 1 d . . . . .
H41A H 0.629758 -0.094813 0.262337 0.072 Uiso 1 1 calc R U . . .
H41B H 0.656110 -0.080819 0.328903 0.072 Uiso 1 1 calc R U . . .
H41C H 0.669363 -0.094317 0.250494 0.072 Uiso 1 1 calc R U . . .
C42 C 0.68566(3) 0.50556(8) 0.13669(7) 0.0263(3) Uani 1 1 d . . . . .
H42 H 0.683596 0.467347 0.099903 0.032 Uiso 1 1 calc R U . . .
C43 C 0.69366(4) 0.58028(8) 0.11717(7) 0.0271(3) Uani 1 1 d . . . . .
H43 H 0.696844 0.592271 0.068373 0.033 Uiso 1 1 calc R U . . .
C44 C 0.69715(3) 0.63926(7) 0.16990(7) 0.0253(3) Uani 1 1 d . . . . .
C45 C 0.69049(4) 0.61609(8) 0.24001(7) 0.0271(3) Uani 1 1 d . . . . .
H45 H 0.691621 0.653152 0.277860 0.033 Uiso 1 1 calc R U . . .
C46 C 0.68238(3) 0.53992(8) 0.25359(7) 0.0270(3) Uani 1 1 d . . . . .
H46 H 0.677713 0.526636 0.301397 0.032 Uiso 1 1 calc R U . . .
C47 C 0.71593(4) 0.73368(8) 0.08277(8) 0.0326(3) Uani 1 1 d . . . . .
H47A H 0.736797 0.706243 0.072698 0.049 Uiso 1 1 calc R U . . .
H47B H 0.719617 0.790113 0.080064 0.049 Uiso 1 1 calc R U . . .
H47C H 0.698020 0.718441 0.047412 0.049 Uiso 1 1 calc R U . . .
C48 C 0.71302(4) 0.76924(8) 0.21120(8) 0.0336(3) Uani 1 1 d . . . . .
H48A H 0.693327 0.773654 0.240358 0.050 Uiso 1 1 calc R U . . .
H48B H 0.717934 0.820212 0.190425 0.050 Uiso 1 1 calc R U . . .
H48C H 0.732511 0.751702 0.241359 0.050 Uiso 1 1 calc R U . . .
C49 C 0.71030(3) 0.23955(8) 0.15491(7) 0.0281(3) Uani 1 1 d . . . . .
H49 H 0.691573 0.209011 0.167615 0.034 Uiso 1 1 calc R U . . .
C50 C 0.73590(4) 0.20177(8) 0.12247(7) 0.0294(3) Uani 1 1 d . . . . .
H50 H 0.734394 0.147252 0.113698 0.035 Uiso 1 1 calc R U . . .
C51 C 0.76432(3) 0.24359(8) 0.10221(7) 0.0273(3) Uani 1 1 d . . . . .
C52 C 0.76313(3) 0.32467(8) 0.11459(7) 0.0280(3) Uani 1 1 d . . . . .
H52 H 0.780796 0.357236 0.099710 0.034 Uiso 1 1 calc R U . . .
C53 C 0.73637(3) 0.35672(8) 0.14821(7) 0.0268(3) Uani 1 1 d . . . . .
H53 H 0.736846 0.411393 0.156546 0.032 Uiso 1 1 calc R U . . .
C54 C 0.78997(4) 0.12476(9) 0.05705(9) 0.0396(3) Uani 1 1 d . . . . .
H54A H 0.782599 0.095093 0.098214 0.059 Uiso 1 1 calc R U . . .
H54B H 0.812406 0.106953 0.044940 0.059 Uiso 1 1 calc R U . . .
H54C H 0.773986 0.116615 0.015942 0.059 Uiso 1 1 calc R U . . .
C55 C 0.81869(4) 0.25275(11) 0.04804(10) 0.0438(4) Uani 1 1 d . . . . .
H55A H 0.810648 0.280984 0.004843 0.066 Uiso 1 1 calc R U . . .
H55B H 0.837118 0.217734 0.036361 0.066 Uiso 1 1 calc R U . . .
H55C H 0.826847 0.290138 0.084663 0.066 Uiso 1 1 calc R U . . .
C56 C 0.53535(5) 0.38538(11) 0.41857(12) 0.0528(4) Uani 1 1 d . . . . .
H56A H 0.555922 0.407633 0.441573 0.079 Uiso 1 1 calc R U . . .
H56B H 0.516900 0.389464 0.451140 0.079 Uiso 1 1 calc R U . . .
H56C H 0.529379 0.414052 0.374323 0.079 Uiso 1 1 calc R U . . .
C57 C 0.51280(5) 0.26980(12) 0.36955(14) 0.0601(5) Uani 1 1 d . . . . .
H57A H 0.508258 0.292230 0.321179 0.072 Uiso 1 1 calc R U . . .
H57B H 0.492950 0.280084 0.397981 0.072 Uiso 1 1 calc R U . . .
C58 C 0.51796(4) 0.18378(12) 0.36348(13) 0.0556(5) Uani 1 1 d . . . . .
H58A H 0.519781 0.160354 0.411946 0.067 Uiso 1 1 calc R U . . .
H58B H 0.498286 0.160140 0.336874 0.067 Uiso 1 1 calc R U . . .
C59 C 0.55256(6) 0.08660(11) 0.31912(12) 0.0569(5) Uani 1 1 d . . . . .
H59A H 0.574010 0.078176 0.296719 0.085 Uiso 1 1 calc R U . . .
H59B H 0.534129 0.064561 0.288537 0.085 Uiso 1 1 calc R U . . .
H59C H 0.553246 0.060984 0.366052 0.085 Uiso 1 1 calc R U . . .
C60 C 0.61457(10) 0.7256(2) 0.2892(3) 0.0602(11) Uani 0.636(5) 1 d D U P A 1
H60A H 0.619564 0.701234 0.243514 0.090 Uiso 0.636(5) 1 calc R U P A 1
H60B H 0.632634 0.762169 0.303655 0.090 Uiso 0.636(5) 1 calc R U P A 1
H60C H 0.612978 0.685139 0.325939 0.090 Uiso 0.636(5) 1 calc R U P A 1
C61 C 0.58129(10) 0.7692(2) 0.2806(2) 0.0699(11) Uani 0.636(5) 1 d D U P A 1
H61A H 0.582958 0.809017 0.242578 0.084 Uiso 0.636(5) 1 calc R U P A 1
H61B H 0.563320 0.732057 0.264842 0.084 Uiso 0.636(5) 1 calc R U P A 1
C62 C 0.57139(13) 0.8087(3) 0.3479(3) 0.0815(15) Uani 0.636(5) 1 d D U P A 1
H62A H 0.588592 0.848387 0.362044 0.098 Uiso 0.636(5) 1 calc R U P A 1
H62B H 0.571102 0.769549 0.386862 0.098 Uiso 0.636(5) 1 calc R U P A 1
C63 C 0.53663(12) 0.8484(4) 0.3400(3) 0.0877(16) Uani 0.636(5) 1 d D U P A 1
H63A H 0.537377 0.889811 0.303210 0.105 Uiso 0.636(5) 1 calc R U P A 1
H63B H 0.519676 0.809359 0.322802 0.105 Uiso 0.636(5) 1 calc R U P A 1
C64 C 0.52555(14) 0.8839(4) 0.4090(3) 0.1070(19) Uani 0.636(5) 1 d D U P A 1
H64A H 0.542857 0.921520 0.427319 0.128 Uiso 0.636(5) 1 calc R U P A 1
H64B H 0.523807 0.842191 0.445324 0.128 Uiso 0.636(5) 1 calc R U P A 1
C65 C 0.4914(2) 0.9259(6) 0.3990(6) 0.138(3) Uani 0.636(5) 1 d D U P A 1
H65A H 0.485250 0.947920 0.444837 0.207 Uiso 0.636(5) 1 calc R U P A 1
H65B H 0.493150 0.967933 0.363802 0.207 Uiso 0.636(5) 1 calc R U P A 1
H65C H 0.474103 0.888616 0.381805 0.207 Uiso 0.636(5) 1 calc R U P A 1
C60A C 0.6166(5) 0.7246(13) 0.2935(11) 0.198(9) Uani 0.364(5) 1 d D U P A 2
H60D H 0.637670 0.704155 0.315987 0.297 Uiso 0.364(5) 1 calc R U P A 2
H60E H 0.602745 0.681235 0.274623 0.297 Uiso 0.364(5) 1 calc R U P A 2
H60F H 0.621810 0.759739 0.254171 0.297 Uiso 0.364(5) 1 calc R U P A 2
C61A C 0.5973(2) 0.7697(5) 0.3494(5) 0.102(3) Uani 0.364(5) 1 d D U P A 2
H61C H 0.592301 0.734477 0.389438 0.122 Uiso 0.364(5) 1 calc R U P A 2
H61D H 0.611401 0.813125 0.368949 0.122 Uiso 0.364(5) 1 calc R U P A 2
C62A C 0.5645(3) 0.8020(11) 0.3152(8) 0.156(6) Uani 0.364(5) 1 d D U P A 2
H62C H 0.549357 0.758630 0.299421 0.187 Uiso 0.364(5) 1 calc R U P A 2
H62D H 0.569134 0.834174 0.272939 0.187 Uiso 0.364(5) 1 calc R U P A 2
C63A C 0.5475(4) 0.8525(11) 0.3724(9) 0.179(6) Uani 0.364(5) 1 d D U P A 2
H63C H 0.548630 0.825719 0.419399 0.215 Uiso 0.364(5) 1 calc R U P A 2
H63D H 0.558953 0.903613 0.377903 0.215 Uiso 0.364(5) 1 calc R U P A 2
C64A C 0.5106(3) 0.8638(10) 0.3453(9) 0.182(6) Uani 0.364(5) 1 d D U P A 2
H64C H 0.509813 0.891851 0.298977 0.219 Uiso 0.364(5) 1 calc R U P A 2
H64D H 0.499810 0.812221 0.337469 0.219 Uiso 0.364(5) 1 calc R U P A 2
C65A C 0.4912(6) 0.9103(19) 0.3997(18) 0.256(14) Uani 0.364(5) 1 d D U P A 2
H65D H 0.467773 0.916967 0.381604 0.384 Uiso 0.364(5) 1 calc R U P A 2
H65E H 0.491734 0.882155 0.445387 0.384 Uiso 0.364(5) 1 calc R U P A 2
H65F H 0.501722 0.961663 0.406954 0.384 Uiso 0.364(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 K1 3.6372(4) . ?
V1 O1 2.1142(9) . ?
V1 O2 2.0738(9) . ?
V1 N1 2.1022(11) . ?
V1 N2 2.1678(11) . ?
V1 N4 2.2671(11) . ?
K1 O1 2.6682(10) . ?
K1 O2 2.6828(10) . ?
K1 O3 2.7580(12) . ?
K1 O4 2.8303(12) . ?
K1 C1 3.2466(13) . ?
K1 C13 3.2592(13) . ?
K1 C14 3.1640(13) . ?
K1 C15 3.1212(13) . ?
K1 C16 3.1581(13) . ?
K1 C17 3.1513(13) . ?
K1 C18 3.1993(13) . ?
K1 C31 3.1370(13) . ?
O1 C1 1.3244(16) . ?
O2 C31 1.3303(16) . ?
O3 C56 1.425(2) . ?
O3 C57 1.385(2) . ?
O4 C58 1.396(2) . ?
O4 C59 1.418(2) . ?
N1 C13 1.4247(16) . ?
N1 C23 1.3697(17) . ?
N2 C42 1.3488(17) . ?
N2 C46 1.3498(17) . ?
N3 C44 1.3530(17) . ?
N3 C47 1.4546(18) . ?
N3 C48 1.4490(18) . ?
N4 C49 1.3546(18) . ?
N4 C53 1.3502(17) . ?
N5 C51 1.3603(18) . ?
N5 C54 1.458(2) . ?
N5 C55 1.447(2) . ?
C1 C2 1.4397(19) . ?
C1 C6 1.4306(19) . ?
C2 C3 1.399(2) . ?
C2 C7 1.539(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.389(2) . ?
C4 C11 1.518(2) . ?
C5 C6 1.394(2) . ?
C6 C12 1.5183(19) . ?
C7 C8 1.527(2) . ?
C7 C9 1.519(2) . ?
C7 C10 1.537(2) . ?
C12 C14 1.5088(17) . ?
C13 C14 1.4072(18) . ?
C13 C18 1.4068(18) . ?
C14 C15 1.3992(18) . ?
C15 C16 1.3982(19) . ?
C16 C17 1.396(2) . ?
C16 C19 1.5380(18) . ?
C17 C18 1.3931(19) . ?
C18 C30 1.5132(18) . ?
C19 C20 1.521(2) . ?
C19 C21 1.530(2) . ?
C19 C22 1.540(2) . ?
C23 C24 1.4190(18) . ?
C23 C28 1.4165(19) . ?
C24 C25 1.3854(19) . ?
C25 C26 1.395(2) . ?
C26 C27 1.389(2) . ?
C26 C29 1.5121(19) . ?
C27 C28 1.3861(19) . ?
C30 C36 1.5117(18) . ?
C31 C32 1.4338(18) . ?
C31 C36 1.4234(19) . ?
C32 C33 1.4012(19) . ?
C32 C37 1.540(2) . ?
C33 C34 1.384(2) . ?
C34 C35 1.389(2) . ?
C34 C41 1.511(2) . ?
C35 C36 1.3887(18) . ?
C37 C38 1.535(2) . ?
C37 C39 1.538(2) . ?
C37 C40 1.532(2) . ?
C42 C43 1.3735(18) . ?
C43 C44 1.4134(18) . ?
C44 C45 1.4079(19) . ?
C45 C46 1.3717(19) . ?
C49 C50 1.374(2) . ?
C50 C51 1.406(2) . ?
C51 C52 1.410(2) . ?
C52 C53 1.3775(19) . ?
C57 C58 1.494(3) . ?
C60 C61 1.520(5) . ?
C61 C62 1.499(5) . ?
C62 C63 1.539(6) . ?
C63 C64 1.514(5) . ?
C64 C65 1.538(7) . ?
C60A C61A 1.537(7) . ?
C61A C62A 1.525(7) . ?
C62A C63A 1.558(8) . ?
C63A C64A 1.536(8) . ?
C64A C65A 1.532(8) . ?

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 K1 46.53(3) . . ?
O1 V1 N2 86.81(4) . . ?
O1 V1 N4 167.57(4) . . ?
O2 V1 K1 46.77(3) . . ?
O2 V1 O1 89.00(4) . . ?
O2 V1 N1 105.03(4) . . ?
O2 V1 N2 156.87(4) . . ?
O2 V1 N4 89.05(4) . . ?
N1 V1 K1 87.29(3) . . ?
N1 V1 O1 93.39(4) . . ?
N1 V1 N2 97.93(4) . . ?
N1 V1 N4 98.97(4) . . ?
N2 V1 K1 133.33(3) . . ?
N2 V1 N4 90.18(4) . . ?
N4 V1 K1 134.99(3) . . ?
O1 K1 O2 66.54(3) . . ?
O1 K1 O3 113.15(3) . . ?
O1 K1 O4 150.23(4) . . ?
O1 K1 C1 23.35(3) . . ?
O1 K1 C13 62.46(3) . . ?
O1 K1 C14 62.62(3) . . ?
O1 K1 C15 85.78(3) . . ?
O1 K1 C16 108.17(3) . . ?
O1 K1 C17 106.92(3) . . ?
O1 K1 C18 84.86(3) . . ?
O1 K1 C31 91.25(3) . . ?
O2 K1 O3 166.48(4) . . ?
O2 K1 O4 113.91(3) . . ?
O2 K1 C1 89.90(3) . . ?
O2 K1 C13 66.28(3) . . ?
O2 K1 C14 89.99(3) . . ?
O2 K1 C15 110.67(3) . . ?
O2 K1 C16 107.65(3) . . ?
O2 K1 C17 83.66(3) . . ?
O2 K1 C18 62.74(3) . . ?
O2 K1 C31 24.89(3) . . ?
O3 K1 O4 59.05(4) . . ?
O3 K1 C1 90.49(4) . . ?
O3 K1 C13 126.37(4) . . ?
O3 K1 C14 101.88(4) . . ?
O3 K1 C15 82.54(4) . . ?
O3 K1 C16 85.47(4) . . ?
O3 K1 C17 108.72(4) . . ?
O3 K1 C18 130.62(4) . . ?
O3 K1 C31 153.10(4) . . ?
O4 K1 C1 140.47(4) . . ?
O4 K1 C13 146.86(4) . . ?
O4 K1 C14 144.30(4) . . ?
O4 K1 C15 118.87(4) . . ?
O4 K1 C16 100.04(4) . . ?
O4 K1 C17 102.62(4) . . ?
O4 K1 C18 122.85(4) . . ?
O4 K1 C31 94.17(4) . . ?
C1 K1 C13 70.69(3) . . ?
C14 K1 C1 59.90(3) . . ?
C14 K1 C13 25.25(3) . . ?
C14 K1 C18 44.47(3) . . ?
C15 K1 C1 76.51(3) . . ?
C15 K1 C13 44.85(3) . . ?
C15 K1 C14 25.71(3) . . ?
C15 K1 C16 25.72(3) . . ?
C15 K1 C17 44.49(3) . . ?
C15 K1 C18 52.05(3) . . ?
C15 K1 C31 111.62(4) . . ?
C16 K1 C1 102.03(4) . . ?
C16 K1 C13 52.87(3) . . ?
C16 K1 C14 45.56(3) . . ?
C16 K1 C18 45.30(3) . . ?
C17 K1 C1 111.38(3) . . ?
C17 K1 C13 44.47(3) . . ?
C17 K1 C14 51.90(3) . . ?
C17 K1 C16 25.56(4) . . ?
C17 K1 C18 25.33(3) . . ?
C18 K1 C1 95.74(3) . . ?
C18 K1 C13 25.14(3) . . ?
C31 K1 C1 114.57(3) . . ?
C31 K1 C13 74.12(3) . . ?
C31 K1 C14 99.32(3) . . ?
C31 K1 C16 97.91(4) . . ?
C31 K1 C17 72.38(4) . . ?
C31 K1 C18 59.63(3) . . ?
V1 O1 K1 98.36(3) . . ?
C1 O1 V1 151.37(8) . . ?
C1 O1 K1 103.65(7) . . ?
V1 O2 K1 98.95(4) . . ?
C31 O2 V1 149.40(8) . . ?
C31 O2 K1 97.03(7) . . ?
C56 O3 K1 113.12(10) . . ?
C57 O3 K1 113.37(12) . . ?
C57 O3 C56 112.80(15) . . ?
C58 O4 K1 118.61(11) . . ?
C58 O4 C59 112.44(15) . . ?
C59 O4 K1 124.28(11) . . ?
C13 N1 V1 106.33(8) . . ?
C23 N1 V1 136.25(9) . . ?
C23 N1 C13 116.46(10) . . ?
C42 N2 V1 126.39(9) . . ?
C42 N2 C46 114.78(11) . . ?
C46 N2 V1 118.81(9) . . ?
C44 N3 C47 120.72(12) . . ?
C44 N3 C48 120.22(12) . . ?
C48 N3 C47 117.72(11) . . ?
C49 N4 V1 120.02(9) . . ?
C53 N4 V1 125.81(9) . . ?
C53 N4 C49 113.81(11) . . ?
C51 N5 C54 120.53(13) . . ?
C51 N5 C55 120.59(13) . . ?
C55 N5 C54 117.40(13) . . ?
O1 C1 K1 53.00(6) . . ?
O1 C1 C2 121.84(12) . . ?
O1 C1 C6 121.24(12) . . ?
C2 C1 K1 114.70(9) . . ?
C6 C1 K1 100.32(8) . . ?
C6 C1 C2 116.87(12) . . ?
C1 C2 C7 121.63(13) . . ?
C3 C2 C1 118.68(14) . . ?
C3 C2 C7 119.65(13) . . ?
C4 C3 C2 124.01(15) . . ?
C3 C4 C5 117.00(14) . . ?
C3 C4 C11 121.82(16) . . ?
C5 C4 C11 121.16(17) . . ?
C4 C5 C6 122.23(15) . . ?
C1 C6 C12 122.28(12) . . ?
C5 C6 C1 120.72(13) . . ?
C5 C6 C12 116.99(13) . . ?
C8 C7 C2 110.99(12) . . ?
C8 C7 C10 105.80(14) . . ?
C9 C7 C2 109.23(13) . . ?
C9 C7 C8 110.25(17) . . ?
C9 C7 C10 107.54(15) . . ?
C10 C7 C2 112.94(13) . . ?
C14 C12 C6 115.72(11) . . ?
N1 C13 K1 117.39(8) . . ?
C14 C13 K1 73.59(7) . . ?
C14 C13 N1 121.62(11) . . ?
C18 C13 K1 75.05(7) . . ?
C18 C13 N1 120.53(12) . . ?
C18 C13 C14 117.67(12) . . ?
C12 C14 K1 113.22(8) . . ?
C13 C14 K1 81.16(7) . . ?
C13 C14 C12 120.13(12) . . ?
C15 C14 K1 75.43(7) . . ?
C15 C14 C12 119.28(12) . . ?
C15 C14 C13 120.58(12) . . ?
C14 C15 K1 78.85(7) . . ?
C16 C15 K1 78.62(8) . . ?
C16 C15 C14 122.10(13) . . ?
C15 C16 K1 75.66(7) . . ?
C15 C16 C19 123.13(13) . . ?
C17 C16 K1 76.95(8) . . ?
C17 C16 C15 116.42(12) . . ?
C17 C16 C19 120.45(12) . . ?
C19 C16 K1 117.20(9) . . ?
C16 C17 K1 77.49(8) . . ?
C18 C17 K1 79.26(7) . . ?
C18 C17 C16 122.82(12) . . ?
C13 C18 K1 79.81(7) . . ?
C13 C18 C30 120.58(12) . . ?
C17 C18 K1 75.41(7) . . ?
C17 C18 C13 120.23(12) . . ?
C17 C18 C30 119.08(12) . . ?
C30 C18 K1 112.15(8) . . ?
C16 C19 C22 109.70(12) . . ?
C20 C19 C16 112.26(12) . . ?
C20 C19 C21 109.52(14) . . ?
C20 C19 C22 108.07(14) . . ?
C21 C19 C16 109.24(12) . . ?
C21 C19 C22 107.95(14) . . ?
N1 C23 C24 121.54(12) . . ?
N1 C23 C28 123.64(12) . . ?
C28 C23 C24 114.81(12) . . ?
C25 C24 C23 121.86(13) . . ?
C24 C25 C26 122.37(13) . . ?
C25 C26 C29 121.78(14) . . ?
C27 C26 C25 116.55(13) . . ?
C27 C26 C29 121.67(14) . . ?
C28 C27 C26 121.92(13) . . ?
C27 C28 C23 122.49(13) . . ?
C36 C30 C18 111.31(11) . . ?
O2 C31 K1 58.08(6) . . ?
O2 C31 C32 121.95(12) . . ?
O2 C31 C36 120.18(11) . . ?
C32 C31 K1 107.59(8) . . ?
C36 C31 K1 104.47(8) . . ?
C36 C31 C32 117.87(12) . . ?
C31 C32 C37 121.49(12) . . ?
C33 C32 C31 118.08(13) . . ?
C33 C32 C37 120.40(12) . . ?
C34 C33 C32 123.83(13) . . ?
C33 C34 C35 117.48(13) . . ?
C33 C34 C41 122.05(14) . . ?
C35 C34 C41 120.44(14) . . ?
C36 C35 C34 121.79(13) . . ?
C31 C36 C30 120.15(11) . . ?
C35 C36 C30 119.06(12) . . ?
C35 C36 C31 120.77(12) . . ?
C38 C37 C32 110.05(12) . . ?
C38 C37 C39 107.71(14) . . ?
C39 C37 C32 112.41(13) . . ?
C40 C37 C32 111.10(12) . . ?
C40 C37 C38 108.05(13) . . ?
C40 C37 C39 107.35(14) . . ?
C37 C40 K1 112.02(9) . . ?
N2 C42 C43 124.87(12) . . ?
C42 C43 C44 119.81(12) . . ?
N3 C44 C43 122.45(12) . . ?
N3 C44 C45 122.03(12) . . ?
C45 C44 C43 115.53(12) . . ?
C46 C45 C44 119.89(12) . . ?
N2 C46 C45 125.00(12) . . ?
N4 C49 C50 125.42(13) . . ?
C49 C50 C51 120.16(13) . . ?
N5 C51 C50 121.98(13) . . ?
N5 C51 C52 122.92(13) . . ?
C50 C51 C52 115.06(12) . . ?
C53 C52 C51 120.10(12) . . ?
N4 C53 C52 125.31(13) . . ?
O3 C57 C58 110.96(16) . . ?
O4 C58 C57 110.56(16) . . ?
C62 C61 C60 113.6(4) . . ?
C61 C62 C63 113.1(4) . . ?
C64 C63 C62 113.3(5) . . ?
C63 C64 C65 112.2(6) . . ?
C62A C61A C60A 110.2(10) . . ?
C61A C62A C63A 107.9(9) . . ?
C64A C63A C62A 106.5(10) . . ?
C65A C64A C63A 110.6(12) . . ?

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 O1 C1 K1 -139.21(19) . . . . ?
V1 O1 C1 C2 122.28(17) . . . . ?
V1 O1 C1 C6 -60.4(2) . . . . ?
V1 O2 C31 K1 121.09(17) . . . . ?
V1 O2 C31 C32 -147.12(13) . . . . ?
V1 O2 C31 C36 32.3(2) . . . . ?
V1 N1 C13 K1 -7.71(10) . . . . ?
V1 N1 C13 C14 -94.57(12) . . . . ?
V1 N1 C13 C18 80.47(12) . . . . ?
V1 N1 C23 C24 -10.6(2) . . . . ?
V1 N1 C23 C28 170.27(10) . . . . ?
V1 N2 C42 C43 -178.76(10) . . . . ?
V1 N2 C46 C45 178.04(11) . . . . ?
V1 N4 C49 C50 -171.14(11) . . . . ?
V1 N4 C53 C52 171.51(10) . . . . ?
K1 O1 C1 C2 -98.51(12) . . . . ?
K1 O1 C1 C6 78.77(12) . . . . ?
K1 O2 C31 C32 91.79(12) . . . . ?
K1 O2 C31 C36 -88.76(11) . . . . ?
K1 O3 C57 C58 58.5(2) . . . . ?
K1 O4 C58 C57 24.8(2) . . . . ?
K1 C1 C2 C3 109.85(13) . . . . ?
K1 C1 C2 C7 -68.04(15) . . . . ?
K1 C1 C6 C5 -118.07(12) . . . . ?
K1 C1 C6 C12 62.65(13) . . . . ?
K1 C13 C14 C12 -111.78(11) . . . . ?
K1 C13 C14 C15 67.20(11) . . . . ?
K1 C13 C18 C17 -66.36(11) . . . . ?
K1 C13 C18 C30 109.80(11) . . . . ?
K1 C14 C15 C16 68.83(12) . . . . ?
K1 C15 C16 C17 67.22(11) . . . . ?
K1 C15 C16 C19 -113.36(12) . . . . ?
K1 C16 C17 C18 68.27(12) . . . . ?
K1 C16 C19 C20 -78.20(15) . . . . ?
K1 C16 C19 C21 160.12(11) . . . . ?
K1 C16 C19 C22 41.97(15) . . . . ?
K1 C17 C18 C13 68.70(11) . . . . ?
K1 C17 C18 C30 -107.52(11) . . . . ?
K1 C18 C30 C36 -28.27(13) . . . . ?
K1 C31 C32 C33 -113.26(12) . . . . ?
K1 C31 C32 C37 68.67(14) . . . . ?
K1 C31 C36 C30 -63.37(13) . . . . ?
K1 C31 C36 C35 115.09(12) . . . . ?
O1 C1 C2 C3 170.24(13) . . . . ?
O1 C1 C2 C7 -7.6(2) . . . . ?
O1 C1 C6 C5 -170.84(13) . . . . ?
O1 C1 C6 C12 9.88(19) . . . . ?
O2 C31 C32 C33 -176.13(12) . . . . ?
O2 C31 C32 C37 5.8(2) . . . . ?
O2 C31 C36 C30 -2.16(19) . . . . ?
O2 C31 C36 C35 176.30(12) . . . . ?
O3 C57 C58 O4 -55.0(3) . . . . ?
N1 C13 C14 K1 112.45(11) . . . . ?
N1 C13 C14 C12 0.67(18) . . . . ?
N1 C13 C14 C15 179.64(12) . . . . ?
N1 C13 C18 K1 -113.28(11) . . . . ?
N1 C13 C18 C17 -179.64(11) . . . . ?
N1 C13 C18 C30 -3.48(18) . . . . ?
N1 C23 C24 C25 -178.69(12) . . . . ?
N1 C23 C28 C27 179.14(12) . . . . ?
N2 C42 C43 C44 0.2(2) . . . . ?
N3 C44 C45 C46 -178.35(13) . . . . ?
N4 C49 C50 C51 -0.1(2) . . . . ?
N5 C51 C52 C53 -174.15(13) . . . . ?
C1 C2 C3 C4 2.3(2) . . . . ?
C1 C2 C7 C8 -53.03(19) . . . . ?
C1 C2 C7 C9 68.74(19) . . . . ?
C1 C2 C7 C10 -171.65(15) . . . . ?
C1 C6 C12 C14 -59.10(17) . . . . ?
C2 C1 C6 C5 6.57(19) . . . . ?
C2 C1 C6 C12 -172.71(12) . . . . ?
C2 C3 C4 C5 3.5(3) . . . . ?
C2 C3 C4 C11 -174.62(18) . . . . ?
C3 C2 C7 C8 129.11(16) . . . . ?
C3 C2 C7 C9 -109.13(18) . . . . ?
C3 C2 C7 C10 10.5(2) . . . . ?
C3 C4 C5 C6 -4.2(2) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
C4 C5 C6 C12 178.42(14) . . . . ?
C5 C6 C12 C14 121.60(14) . . . . ?
C6 C1 C2 C3 -7.2(2) . . . . ?
C6 C1 C2 C7 174.96(13) . . . . ?
C6 C12 C14 K1 13.42(14) . . . . ?
C6 C12 C14 C13 106.61(14) . . . . ?
C6 C12 C14 C15 -72.38(16) . . . . ?
C7 C2 C3 C4 -179.78(15) . . . . ?
C11 C4 C5 C6 173.92(17) . . . . ?
C12 C14 C15 K1 108.74(11) . . . . ?
C12 C14 C15 C16 177.57(12) . . . . ?
C13 N1 C23 C24 -177.60(11) . . . . ?
C13 N1 C23 C28 3.30(18) . . . . ?
C13 C14 C15 K1 -70.24(11) . . . . ?
C13 C14 C15 C16 -1.4(2) . . . . ?
C13 C18 C30 C36 -119.34(13) . . . . ?
C14 C13 C18 K1 61.95(10) . . . . ?
C14 C13 C18 C17 -4.41(18) . . . . ?
C14 C13 C18 C30 171.75(11) . . . . ?
C14 C15 C16 K1 -68.96(12) . . . . ?
C14 C15 C16 C17 -1.74(19) . . . . ?
C14 C15 C16 C19 177.68(12) . . . . ?
C15 C16 C17 K1 -66.48(11) . . . . ?
C15 C16 C17 C18 1.79(19) . . . . ?
C15 C16 C19 C20 12.0(2) . . . . ?
C15 C16 C19 C21 -109.72(16) . . . . ?
C15 C16 C19 C22 132.14(15) . . . . ?
C16 C17 C18 K1 -67.38(12) . . . . ?
C16 C17 C18 C13 1.3(2) . . . . ?
C16 C17 C18 C30 -174.90(12) . . . . ?
C17 C16 C19 C20 -168.63(14) . . . . ?
C17 C16 C19 C21 69.68(18) . . . . ?
C17 C16 C19 C22 -48.46(18) . . . . ?
C17 C18 C30 C36 56.86(16) . . . . ?
C18 C13 C14 K1 -62.73(10) . . . . ?
C18 C13 C14 C12 -174.51(11) . . . . ?
C18 C13 C14 C15 4.46(18) . . . . ?
C18 C30 C36 C31 68.28(16) . . . . ?
C18 C30 C36 C35 -110.21(14) . . . . ?
C19 C16 C17 K1 114.08(12) . . . . ?
C19 C16 C17 C18 -177.65(12) . . . . ?
C23 N1 C13 K1 162.94(8) . . . . ?
C23 N1 C13 C14 76.08(15) . . . . ?
C23 N1 C13 C18 -108.88(13) . . . . ?
C23 C24 C25 C26 -0.5(2) . . . . ?
C24 C23 C28 C27 -0.02(19) . . . . ?
C24 C25 C26 C27 0.1(2) . . . . ?
C24 C25 C26 C29 -179.10(13) . . . . ?
C25 C26 C27 C28 0.4(2) . . . . ?
C26 C27 C28 C23 -0.4(2) . . . . ?
C28 C23 C24 C25 0.49(19) . . . . ?
C29 C26 C27 C28 179.57(13) . . . . ?
C31 C32 C33 C34 -1.5(2) . . . . ?
C31 C32 C37 C38 61.05(17) . . . . ?
C31 C32 C37 C39 -178.90(14) . . . . ?
C31 C32 C37 C40 -58.58(18) . . . . ?
C32 C31 C36 C30 177.32(12) . . . . ?
C32 C31 C36 C35 -4.22(19) . . . . ?
C32 C33 C34 C35 -1.8(2) . . . . ?
C32 C33 C34 C41 179.94(15) . . . . ?
C32 C37 C40 K1 13.98(15) . . . . ?
C33 C32 C37 C38 -116.98(15) . . . . ?
C33 C32 C37 C39 3.1(2) . . . . ?
C33 C32 C37 C40 123.40(15) . . . . ?
C33 C34 C35 C36 2.1(2) . . . . ?
C34 C35 C36 C30 179.42(13) . . . . ?
C34 C35 C36 C31 0.9(2) . . . . ?
C36 C31 C32 C33 4.40(19) . . . . ?
C36 C31 C32 C37 -173.67(12) . . . . ?
C37 C32 C33 C34 176.62(14) . . . . ?
C38 C37 C40 K1 -106.83(11) . . . . ?
C39 C37 C40 K1 137.25(11) . . . . ?
C41 C34 C35 C36 -179.63(15) . . . . ?
C42 N2 C46 C45 -3.3(2) . . . . ?
C42 C43 C44 N3 177.81(13) . . . . ?
C42 C43 C44 C45 -2.6(2) . . . . ?
C43 C44 C45 C46 2.1(2) . . . . ?
C44 C45 C46 N2 0.9(2) . . . . ?
C46 N2 C42 C43 2.7(2) . . . . ?
C47 N3 C44 C43 -6.4(2) . . . . ?
C47 N3 C44 C45 174.02(13) . . . . ?
C48 N3 C44 C43 -172.96(14) . . . . ?
C48 N3 C44 C45 7.5(2) . . . . ?
C49 N4 C53 C52 -1.56(19) . . . . ?
C49 C50 C51 N5 174.90(13) . . . . ?
C49 C50 C51 C52 -2.97(19) . . . . ?
C50 C51 C52 C53 3.71(19) . . . . ?
C51 C52 C53 N4 -1.5(2) . . . . ?
C53 N4 C49 C50 2.4(2) . . . . ?
C54 N5 C51 C50 8.0(2) . . . . ?
C54 N5 C51 C52 -174.26(13) . . . . ?
C55 N5 C51 C50 173.81(14) . . . . ?
C55 N5 C51 C52 -8.5(2) . . . . ?
C56 O3 C57 C58 -171.28(18) . . . . ?
C59 O4 C58 C57 -178.33(18) . . . . ?
C60 C61 C62 C63 -176.4(4) . . . . ?
C61 C62 C63 C64 176.4(4) . . . . ?
C62 C63 C64 C65 177.7(6) . . . . ?
C60A C61A C62A C63A -175.4(16) . . . . ?
C61A C62A C63A C64A -163.6(15) . . . . ?
C62A C63A C64A C65A 178(2) . . . . ?


####################################################################### 
# 
# 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_v_ono_nsime3_k_dme
_database_code_depnum_ccdc_archive 'CCDC 2075711'
loop_
_audit_author_name
_audit_author_address
'Yutaka Ishida'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2021-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C48 H69 K N2 O4 Si V'
_chemical_formula_sum            'C48 H69 K N2 O4 Si V'
_chemical_formula_weight         856.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   14.2203(4)
_cell_length_b                   22.6239(7)
_cell_length_c                   15.3959(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.580(2)
_cell_angle_gamma                90
_cell_volume                     4920.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32825
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.2850
_cell_measurement_theta_min      2.3140
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97369
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       plate
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61038
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.580
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.1429
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0119970000
_diffrn_orient_matrix_UB_12      0.0086085000
_diffrn_orient_matrix_UB_13      -0.0416452000
_diffrn_orient_matrix_UB_21      -0.0370602000
_diffrn_orient_matrix_UB_22      0.0211341000
_diffrn_orient_matrix_UB_23      -0.0035030000
_diffrn_orient_matrix_UB_31      0.0316797000
_diffrn_orient_matrix_UB_32      0.0215014000
_diffrn_orient_matrix_UB_33      0.0200992000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8884
_reflns_number_total             11356
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         11356
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0465
_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)+(0.0454P)²+2.7573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1107
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.55599(2) 0.66940(2) 0.29195(2) 0.02258(9) Uani 1 1 d . . . . .
K1 K 0.65678(3) 0.70661(2) 0.50369(2) 0.02191(9) Uani 1 1 d D . . . .
Si1 Si 0.57330(4) 0.65351(4) 0.07545(4) 0.0481(2) Uani 1 1 d . . . . .
O1 O 0.67352(8) 0.64438(6) 0.35573(8) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.54656(9) 0.74426(6) 0.34581(8) 0.0265(3) Uani 1 1 d . . . . .
O3 O 0.8168(3) 0.68171(18) 0.6033(3) 0.0316(8) Uani 0.684(10) 1 d D U P A 1
O4 O 0.7005(2) 0.77122(12) 0.6510(2) 0.0276(7) Uani 0.684(10) 1 d D U P A 1
O3A O 0.7930(6) 0.6692(4) 0.6264(6) 0.0321(18) Uani 0.316(10) 1 d D U P A 2
O4A O 0.7299(6) 0.7830(3) 0.6188(5) 0.032(2) Uani 0.316(10) 1 d D U P A 2
N1 N 0.45459(11) 0.62528(7) 0.33412(9) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.55660(12) 0.66067(9) 0.18405(10) 0.0331(4) Uani 1 1 d . . . . .
C1 C 0.72562(13) 0.59479(8) 0.37356(11) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.82333(13) 0.59365(9) 0.36028(12) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.87517(14) 0.54279(9) 0.38585(12) 0.0297(4) Uani 1 1 d . . . . .
H3 H 0.940171 0.541618 0.377005 0.036 Uiso 1 1 calc R U . . .
C4 C 0.83683(15) 0.49392(9) 0.42345(13) 0.0306(4) Uani 1 1 d . . . . .
C5 C 0.74144(14) 0.49564(9) 0.43343(12) 0.0270(4) Uani 1 1 d . . . . .
H5 H 0.713320 0.462322 0.457741 0.032 Uiso 1 1 calc R U . . .
C6 C 0.68536(13) 0.54459(8) 0.40903(11) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.87363(13) 0.64670(9) 0.32368(13) 0.0290(4) Uani 1 1 d . . . . .
C8 C 0.81927(14) 0.67030(11) 0.23835(13) 0.0347(5) Uani 1 1 d . . . . .
H8A H 0.856305 0.701606 0.214326 0.052 Uiso 1 1 calc R U . . .
H8B H 0.758097 0.686271 0.250587 0.052 Uiso 1 1 calc R U . . .
H8C H 0.808855 0.638027 0.195878 0.052 Uiso 1 1 calc R U . . .
C9 C 0.97399(15) 0.63120(12) 0.30248(16) 0.0445(6) Uani 1 1 d . . . . .
H9A H 1.001419 0.665402 0.275522 0.067 Uiso 1 1 calc R U . . .
H9B H 0.970687 0.597684 0.261917 0.067 Uiso 1 1 calc R U . . .
H9C H 1.013697 0.620643 0.356519 0.067 Uiso 1 1 calc R U . . .
C10 C 0.88472(15) 0.69568(10) 0.39351(14) 0.0337(5) Uani 1 1 d . . . . .
H10A H 0.822341 0.706218 0.410059 0.050 Uiso 1 1 calc R U . . .
H10B H 0.913754 0.730549 0.369823 0.050 Uiso 1 1 calc R U . . .
H10C H 0.925128 0.681445 0.445115 0.050 Uiso 1 1 calc R U . . .
C11 C 0.89740(17) 0.44144(10) 0.45475(15) 0.0409(5) Uani 1 1 d . . . . .
H11A H 0.957568 0.443189 0.429539 0.061 Uiso 1 1 calc R U . . .
H11B H 0.864155 0.404807 0.436298 0.061 Uiso 1 1 calc R U . . .
H11C H 0.909707 0.442343 0.518678 0.061 Uiso 1 1 calc R U . . .
C12 C 0.58042(13) 0.53940(8) 0.41833(12) 0.0248(4) Uani 1 1 d . . . . .
H12A H 0.545418 0.538858 0.358921 0.030 Uiso 1 1 calc R U . . .
H12B H 0.569693 0.500750 0.445690 0.030 Uiso 1 1 calc R U . . .
C13 C 0.47449(12) 0.62804(8) 0.42730(11) 0.0208(4) Uani 1 1 d . . . . .
C14 C 0.53733(12) 0.58689(8) 0.47064(11) 0.0211(4) Uani 1 1 d . . . . .
C15 C 0.55739(13) 0.58954(8) 0.56123(11) 0.0205(4) Uani 1 1 d . . . . .
H15 H 0.600128 0.561625 0.590003 0.025 Uiso 1 1 calc R U . . .
C16 C 0.51643(13) 0.63213(8) 0.61122(11) 0.0209(4) Uani 1 1 d . . . . .
C17 C 0.45857(12) 0.67443(8) 0.56585(11) 0.0205(4) Uani 1 1 d . . . . .
H17 H 0.432242 0.704832 0.598114 0.025 Uiso 1 1 calc R U . . .
C18 C 0.43783(12) 0.67387(8) 0.47512(11) 0.0201(4) Uani 1 1 d . . . . .
C19 C 0.53070(15) 0.63074(8) 0.71137(12) 0.0274(4) Uani 1 1 d D U . . .
C23 C 0.37775(13) 0.59043(8) 0.29992(12) 0.0229(4) Uani 1 1 d . . . . .
C24 C 0.36980(14) 0.57206(9) 0.21227(13) 0.0305(4) Uani 1 1 d . . . . .
H24 H 0.417391 0.582733 0.176629 0.037 Uiso 1 1 calc R U . . .
C25 C 0.29329(16) 0.53855(10) 0.17735(14) 0.0373(5) Uani 1 1 d . . . . .
H25 H 0.289717 0.526548 0.117938 0.045 Uiso 1 1 calc R U . . .
C26 C 0.22130(15) 0.52185(9) 0.22648(15) 0.0354(5) Uani 1 1 d . . . . .
C27 C 0.22957(14) 0.53972(9) 0.31345(14) 0.0330(5) Uani 1 1 d . . . . .
H27 H 0.181726 0.528926 0.348745 0.040 Uiso 1 1 calc R U . . .
C28 C 0.30660(13) 0.57315(9) 0.35000(13) 0.0281(4) Uani 1 1 d . . . . .
H28 H 0.310694 0.584313 0.409802 0.034 Uiso 1 1 calc R U . . .
C29 C 0.13756(18) 0.48566(12) 0.18683(18) 0.0533(7) Uani 1 1 d . . . . .
H29A H 0.108338 0.505085 0.133551 0.080 Uiso 1 1 calc R U . . .
H29B H 0.091046 0.482399 0.228889 0.080 Uiso 1 1 calc R U . . .
H29C H 0.159103 0.446091 0.172386 0.080 Uiso 1 1 calc R U . . .
C30 C 0.38041(12) 0.72338(8) 0.42922(12) 0.0227(4) Uani 1 1 d . . . . .
H30A H 0.320934 0.728172 0.456201 0.027 Uiso 1 1 calc R U . . .
H30B H 0.363350 0.712497 0.367126 0.027 Uiso 1 1 calc R U . . .
C31 C 0.51374(12) 0.79007(8) 0.38902(11) 0.0224(4) Uani 1 1 d . . . . .
C32 C 0.55926(13) 0.84598(8) 0.39179(12) 0.0250(4) Uani 1 1 d . . . . .
C33 C 0.52457(14) 0.89014(9) 0.44229(13) 0.0287(4) Uani 1 1 d . . . . .
H33 H 0.555387 0.927461 0.445193 0.034 Uiso 1 1 calc R U . . .
C34 C 0.44689(14) 0.88254(9) 0.48892(13) 0.0283(4) Uani 1 1 d . . . . .
C35 C 0.40184(13) 0.82799(8) 0.48291(12) 0.0252(4) Uani 1 1 d . . . . .
H35 H 0.348091 0.821975 0.513234 0.030 Uiso 1 1 calc R U . . .
C36 C 0.43317(12) 0.78189(8) 0.43377(12) 0.0220(4) Uani 1 1 d . . . . .
C37 C 0.64469(14) 0.85810(9) 0.34077(14) 0.0317(5) Uani 1 1 d . . . . .
C38 C 0.61605(17) 0.84812(13) 0.24278(15) 0.0495(7) Uani 1 1 d . . . . .
H38A H 0.563771 0.874695 0.222231 0.074 Uiso 1 1 calc R U . . .
H38B H 0.595812 0.807025 0.232843 0.074 Uiso 1 1 calc R U . . .
H38C H 0.670264 0.856254 0.210646 0.074 Uiso 1 1 calc R U . . .
C39 C 0.72678(13) 0.81676(10) 0.37268(14) 0.0337(5) Uani 1 1 d . . . . .
H39A H 0.743025 0.821669 0.435857 0.051 Uiso 1 1 calc R U . . .
H39B H 0.781914 0.826455 0.342598 0.051 Uiso 1 1 calc R U . . .
H39C H 0.707916 0.775717 0.359980 0.051 Uiso 1 1 calc R U . . .
C40 C 0.68127(18) 0.92194(11) 0.3537(2) 0.0531(7) Uani 1 1 d . . . . .
H40A H 0.630545 0.949658 0.333253 0.080 Uiso 1 1 calc R U . . .
H40B H 0.735056 0.927892 0.320112 0.080 Uiso 1 1 calc R U . . .
H40C H 0.701499 0.928895 0.415830 0.080 Uiso 1 1 calc R U . . .
C41 C 0.41303(17) 0.93196(9) 0.54329(16) 0.0406(5) Uani 1 1 d . . . . .
H41A H 0.454197 0.966457 0.540243 0.061 Uiso 1 1 calc R U . . .
H41B H 0.414934 0.918975 0.604194 0.061 Uiso 1 1 calc R U . . .
H41C H 0.347958 0.942548 0.520763 0.061 Uiso 1 1 calc R U . . .
C42 C 0.45591(19) 0.65075(17) 0.00729(16) 0.0672(9) Uani 1 1 d . . . . .
H42A H 0.422798 0.688369 0.012285 0.101 Uiso 1 1 calc R U . . .
H42B H 0.417977 0.618542 0.027785 0.101 Uiso 1 1 calc R U . . .
H42C H 0.465377 0.643883 -0.053953 0.101 Uiso 1 1 calc R U . . .
C43 C 0.6371(2) 0.58383(18) 0.0584(2) 0.0852(12) Uani 1 1 d . . . . .
H43A H 0.597877 0.550118 0.071675 0.128 Uiso 1 1 calc R U . . .
H43B H 0.696802 0.583059 0.097060 0.128 Uiso 1 1 calc R U . . .
H43C H 0.650274 0.581454 -0.002609 0.128 Uiso 1 1 calc R U . . .
C44 C 0.6399(2) 0.71820(18) 0.04052(17) 0.0763(11) Uani 1 1 d . . . . .
H44A H 0.602873 0.754252 0.046220 0.114 Uiso 1 1 calc R U . . .
H44B H 0.651399 0.713162 -0.020591 0.114 Uiso 1 1 calc R U . . .
H44C H 0.700532 0.721357 0.077492 0.114 Uiso 1 1 calc R U . . .
C45 C 0.8510(2) 0.62096(12) 0.61069(17) 0.0564(7) Uani 1 1 d D . . . .
H45A H 0.830813 0.599687 0.556299 0.085 Uiso 0.684(10) 1 calc R U P A 1
H45B H 0.920328 0.620942 0.621297 0.085 Uiso 0.684(10) 1 calc R U P A 1
H45C H 0.824988 0.601413 0.659459 0.085 Uiso 0.684(10) 1 calc R U P A 1
H45D H 0.811603 0.588186 0.585956 0.085 Uiso 0.316(10) 1 calc R U P A 2
H45E H 0.895179 0.632693 0.569375 0.085 Uiso 0.316(10) 1 calc R U P A 2
H45F H 0.886798 0.608359 0.665786 0.085 Uiso 0.316(10) 1 calc R U P A 2
C48 C 0.65955(19) 0.82795(10) 0.64537(17) 0.0462(6) Uani 1 1 d D . . . .
H48A H 0.590479 0.824319 0.635441 0.069 Uiso 0.684(10) 1 calc R U P A 1
H48B H 0.677505 0.849402 0.700057 0.069 Uiso 0.684(10) 1 calc R U P A 1
H48C H 0.682146 0.849623 0.596691 0.069 Uiso 0.684(10) 1 calc R U P A 1
H48D H 0.614626 0.838191 0.594499 0.069 Uiso 0.316(10) 1 calc R U P A 2
H48E H 0.625137 0.811182 0.691195 0.069 Uiso 0.316(10) 1 calc R U P A 2
H48F H 0.693400 0.863581 0.667554 0.069 Uiso 0.316(10) 1 calc R U P A 2
C20 C 0.4831(5) 0.5790(2) 0.7483(3) 0.0449(17) Uani 0.507(7) 1 d D U P B 1
H20A H 0.500406 0.542686 0.719119 0.067 Uiso 0.507(7) 1 calc R U P B 1
H20B H 0.503467 0.575971 0.811118 0.067 Uiso 0.507(7) 1 calc R U P B 1
H20C H 0.414317 0.584303 0.738728 0.067 Uiso 0.507(7) 1 calc R U P B 1
C21 C 0.6436(4) 0.6238(3) 0.7455(3) 0.0386(14) Uani 0.507(7) 1 d D U P B 1
H21A H 0.678549 0.656778 0.723131 0.058 Uiso 0.507(7) 1 calc R U P B 1
H21B H 0.652668 0.624163 0.809519 0.058 Uiso 0.507(7) 1 calc R U P B 1
H21C H 0.667001 0.586426 0.724107 0.058 Uiso 0.507(7) 1 calc R U P B 1
C22 C 0.5055(6) 0.6884(3) 0.7552(6) 0.0351(16) Uani 0.507(7) 1 d D U P B 1
H22A H 0.537477 0.721520 0.729956 0.053 Uiso 0.507(7) 1 calc R U P B 1
H22B H 0.436840 0.694481 0.745747 0.053 Uiso 0.507(7) 1 calc R U P B 1
H22C H 0.525991 0.686149 0.818138 0.053 Uiso 0.507(7) 1 calc R U P B 1
C46 C 0.8427(6) 0.7162(3) 0.6791(6) 0.043(2) Uani 0.684(10) 1 d D U P A 1
H46A H 0.912514 0.718641 0.690649 0.051 Uiso 0.684(10) 1 calc R U P A 1
H46B H 0.818562 0.697413 0.730274 0.051 Uiso 0.684(10) 1 calc R U P A 1
C47 C 0.8017(4) 0.7768(3) 0.6655(5) 0.0347(15) Uani 0.684(10) 1 d D U P A 1
H47A H 0.820196 0.801617 0.717684 0.042 Uiso 0.684(10) 1 calc R U P A 1
H47B H 0.825700 0.795739 0.614415 0.042 Uiso 0.684(10) 1 calc R U P A 1
C20A C 0.4294(4) 0.6072(3) 0.7352(3) 0.0386(14) Uani 0.493(7) 1 d D U P B 2
H20D H 0.379759 0.635261 0.713015 0.058 Uiso 0.493(7) 1 calc R U P B 2
H20E H 0.415928 0.568489 0.708129 0.058 Uiso 0.493(7) 1 calc R U P B 2
H20F H 0.430985 0.603757 0.798762 0.058 Uiso 0.493(7) 1 calc R U P B 2
C21A C 0.6030(4) 0.5882(3) 0.7451(3) 0.0366(15) Uani 0.493(7) 1 d D U P B 2
H21D H 0.663115 0.598011 0.723142 0.055 Uiso 0.493(7) 1 calc R U P B 2
H21E H 0.583385 0.548326 0.725753 0.055 Uiso 0.493(7) 1 calc R U P B 2
H21F H 0.611161 0.589591 0.809180 0.055 Uiso 0.493(7) 1 calc R U P B 2
C22A C 0.5450(6) 0.6918(3) 0.7464(6) 0.0381(17) Uani 0.493(7) 1 d D U P B 2
H22D H 0.493487 0.717283 0.720395 0.057 Uiso 0.493(7) 1 calc R U P B 2
H22E H 0.545139 0.691196 0.810057 0.057 Uiso 0.493(7) 1 calc R U P B 2
H22F H 0.605616 0.707208 0.731772 0.057 Uiso 0.493(7) 1 calc R U P B 2
C46A C 0.8559(11) 0.7152(7) 0.6625(13) 0.037(4) Uani 0.316(10) 1 d D U P A 2
H46C H 0.897291 0.728209 0.618596 0.045 Uiso 0.316(10) 1 calc R U P A 2
H46D H 0.896414 0.700284 0.714407 0.045 Uiso 0.316(10) 1 calc R U P A 2
C47A C 0.7976(9) 0.7653(6) 0.6873(8) 0.033(3) Uani 0.316(10) 1 d D U P A 2
H47C H 0.765025 0.753677 0.738206 0.039 Uiso 0.316(10) 1 calc R U P A 2
H47D H 0.839450 0.799183 0.705205 0.039 Uiso 0.316(10) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O1 1.9241(12) . ?
V1 O2 1.8972(14) . ?
V1 N1 1.9266(16) . ?
V1 N2 1.6739(16) . ?
K1 O1 2.7114(12) . ?
K1 O2 2.8666(14) . ?
K1 O3 2.655(4) . ?
K1 O4 2.710(3) . ?
K1 O3A 2.683(8) . ?
K1 O4A 2.605(5) . ?
K1 C14 3.2065(18) . ?
K1 C15 3.1756(17) . ?
K1 C16 3.2125(17) . ?
K1 C17 3.1637(17) . ?
K1 C18 3.1815(17) . ?
K1 C31 3.1618(18) . ?
Si1 N2 1.7231(17) . ?
Si1 C42 1.868(3) . ?
Si1 C43 1.852(3) . ?
Si1 C44 1.856(3) . ?
O1 C1 1.355(2) . ?
O2 C31 1.344(2) . ?
O3 C45 1.458(4) . ?
O3 C46 1.417(7) . ?
O4 C48 1.408(3) . ?
O4 C47 1.437(6) . ?
O3A C45 1.407(8) . ?
O3A C46A 1.441(13) . ?
O4A C48 1.516(7) . ?
O4A C47A 1.402(11) . ?
N1 C13 1.432(2) . ?
N1 C23 1.400(2) . ?
C1 C2 1.428(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.537(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.383(3) . ?
C4 C11 1.513(3) . ?
C5 C6 1.391(3) . ?
C6 C12 1.520(3) . ?
C7 C8 1.541(3) . ?
C7 C9 1.540(3) . ?
C7 C10 1.539(3) . ?
C12 C14 1.514(2) . ?
C13 C14 1.405(3) . ?
C13 C18 1.406(2) . ?
C14 C15 1.393(2) . ?
C15 C16 1.401(2) . ?
C16 C17 1.396(3) . ?
C16 C19 1.532(2) . ?
C17 C18 1.394(2) . ?
C18 C30 1.513(3) . ?
C19 C20 1.497(5) . ?
C19 C21 1.638(5) . ?
C19 C22 1.531(7) . ?
C19 C20A 1.617(5) . ?
C19 C21A 1.461(5) . ?
C19 C22A 1.489(7) . ?
C23 C24 1.404(3) . ?
C23 C28 1.396(3) . ?
C24 C25 1.383(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.391(3) . ?
C26 C29 1.515(3) . ?
C27 C28 1.396(3) . ?
C30 C36 1.519(3) . ?
C31 C32 1.419(3) . ?
C31 C36 1.415(2) . ?
C32 C33 1.391(3) . ?
C32 C37 1.545(3) . ?
C33 C34 1.395(3) . ?
C34 C35 1.389(3) . ?
C34 C41 1.508(3) . ?
C35 C36 1.391(3) . ?
C37 C38 1.534(3) . ?
C37 C39 1.532(3) . ?
C37 C40 1.540(3) . ?
C46 C47 1.496(7) . ?
C46A C47A 1.481(13) . ?

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 108.39(6) . . ?
O2 V1 O1 98.07(6) . . ?
O2 V1 N1 102.83(6) . . ?
N2 V1 O1 111.64(7) . . ?
N2 V1 O2 123.21(8) . . ?
N2 V1 N1 111.25(8) . . ?
O1 K1 O2 62.23(4) . . ?
O1 K1 C14 61.58(4) . . ?
O1 K1 C15 83.46(4) . . ?
O1 K1 C16 106.27(4) . . ?
O1 K1 C17 107.56(4) . . ?
O1 K1 C18 86.66(4) . . ?
O1 K1 C31 87.35(4) . . ?
O2 K1 C14 83.59(4) . . ?
O2 K1 C15 105.48(4) . . ?
O2 K1 C16 106.34(4) . . ?
O2 K1 C17 84.57(4) . . ?
O2 K1 C18 61.36(4) . . ?
O2 K1 C31 25.15(4) . . ?
O3 K1 O1 102.88(8) . . ?
O3 K1 O2 154.42(10) . . ?
O3 K1 O4 62.08(10) . . ?
O3 K1 C14 108.42(10) . . ?
O3 K1 C15 92.37(11) . . ?
O3 K1 C16 97.66(11) . . ?
O3 K1 C17 120.73(11) . . ?
O3 K1 C18 142.29(11) . . ?
O3 K1 C31 154.59(11) . . ?
O4 K1 O1 161.68(8) . . ?
O4 K1 O2 126.87(7) . . ?
O4 K1 C14 130.93(10) . . ?
O4 K1 C15 106.45(10) . . ?
O4 K1 C16 87.03(10) . . ?
O4 K1 C17 89.88(9) . . ?
O4 K1 C18 111.62(8) . . ?
O4 K1 C31 102.50(7) . . ?
O3A K1 O1 107.59(17) . . ?
O3A K1 O2 166.2(2) . . ?
O3A K1 C14 99.9(2) . . ?
O3A K1 C15 81.3(2) . . ?
O3A K1 C16 85.0(2) . . ?
O3A K1 C17 108.1(2) . . ?
O3A K1 C18 129.8(2) . . ?
O3A K1 C31 161.40(18) . . ?
O4A K1 O1 148.2(3) . . ?
O4A K1 O2 121.12(15) . . ?
O4A K1 O3A 62.0(2) . . ?
O4A K1 C14 146.2(3) . . ?
O4A K1 C15 121.3(2) . . ?
O4A K1 C16 102.7(3) . . ?
O4A K1 C17 104.3(2) . . ?
O4A K1 C18 123.8(2) . . ?
O4A K1 C31 99.50(12) . . ?
C14 K1 C16 44.74(4) . . ?
C15 K1 C14 25.20(4) . . ?
C15 K1 C16 25.33(4) . . ?
C15 K1 C18 52.02(5) . . ?
C17 K1 C14 51.65(4) . . ?
C17 K1 C15 44.22(5) . . ?
C17 K1 C16 25.28(5) . . ?
C17 K1 C18 25.39(4) . . ?
C18 K1 C14 44.70(5) . . ?
C18 K1 C16 45.03(5) . . ?
C31 K1 C14 96.93(5) . . ?
C31 K1 C15 112.05(5) . . ?
C31 K1 C16 101.72(5) . . ?
C31 K1 C17 76.58(5) . . ?
C31 K1 C18 60.33(5) . . ?
N2 Si1 C42 109.55(10) . . ?
N2 Si1 C43 109.99(13) . . ?
N2 Si1 C44 109.79(12) . . ?
C43 Si1 C42 108.20(15) . . ?
C43 Si1 C44 110.84(18) . . ?
C44 Si1 C42 108.44(15) . . ?
V1 O1 K1 96.96(5) . . ?
C1 O1 V1 140.33(11) . . ?
C1 O1 K1 111.00(9) . . ?
V1 O2 K1 92.64(5) . . ?
C31 O2 V1 161.95(12) . . ?
C31 O2 K1 89.81(9) . . ?
C45 O3 K1 120.1(2) . . ?
C46 O3 K1 118.9(4) . . ?
C46 O3 C45 113.7(4) . . ?
C48 O4 K1 112.75(19) . . ?
C48 O4 C47 109.2(4) . . ?
C47 O4 K1 107.9(4) . . ?
C45 O3A K1 120.9(5) . . ?
C45 O3A C46A 106.0(8) . . ?
C46A O3A K1 114.2(9) . . ?
C48 O4A K1 113.9(3) . . ?
C47A O4A K1 120.6(7) . . ?
C47A O4A C48 114.0(8) . . ?
C13 N1 V1 104.21(11) . . ?
C23 N1 V1 138.32(12) . . ?
C23 N1 C13 117.23(15) . . ?
V1 N2 Si1 172.31(11) . . ?
O1 C1 K1 47.41(7) . . ?
O1 C1 C2 120.29(16) . . ?
O1 C1 C6 120.57(16) . . ?
C2 C1 K1 116.32(12) . . ?
C6 C1 K1 102.22(10) . . ?
C6 C1 C2 119.08(17) . . ?
C1 C2 C7 122.68(17) . . ?
C3 C2 C1 117.69(18) . . ?
C3 C2 C7 119.56(17) . . ?
C4 C3 C2 123.58(18) . . ?
C3 C4 C11 121.43(19) . . ?
C5 C4 C3 117.45(18) . . ?
C5 C4 C11 121.1(2) . . ?
C4 C5 C6 122.12(19) . . ?
C1 C6 C12 123.05(16) . . ?
C5 C6 C1 120.02(17) . . ?
C5 C6 C12 116.86(17) . . ?
C2 C7 C8 111.96(16) . . ?
C2 C7 C9 112.41(17) . . ?
C2 C7 C10 108.71(15) . . ?
C9 C7 C8 106.53(17) . . ?
C10 C7 C8 110.32(18) . . ?
C10 C7 C9 106.77(17) . . ?
C14 C12 C6 117.19(15) . . ?
N1 C13 K1 116.39(10) . . ?
C14 C13 K1 75.70(10) . . ?
C14 C13 N1 119.27(16) . . ?
C14 C13 C18 119.60(16) . . ?
C18 C13 K1 74.66(10) . . ?
C18 C13 N1 120.95(16) . . ?
C12 C14 K1 116.40(11) . . ?
C13 C14 K1 79.17(10) . . ?
C13 C14 C12 119.47(16) . . ?
C15 C14 K1 76.16(10) . . ?
C15 C14 C12 120.96(17) . . ?
C15 C14 C13 119.56(16) . . ?
C14 C15 K1 78.64(10) . . ?
C14 C15 C16 121.97(17) . . ?
C16 C15 K1 78.81(10) . . ?
C15 C16 K1 75.86(10) . . ?
C15 C16 C19 121.54(16) . . ?
C17 C16 K1 75.41(10) . . ?
C17 C16 C15 117.06(16) . . ?
C17 C16 C19 121.34(16) . . ?
C19 C16 K1 120.73(11) . . ?
C16 C17 K1 79.31(10) . . ?
C18 C17 K1 78.02(10) . . ?
C18 C17 C16 122.68(16) . . ?
C13 C18 K1 80.11(10) . . ?
C13 C18 C30 120.93(16) . . ?
C17 C18 K1 76.59(10) . . ?
C17 C18 C13 118.86(16) . . ?
C17 C18 C30 120.15(16) . . ?
C30 C18 K1 111.07(10) . . ?
C16 C19 C21 109.6(2) . . ?
C16 C19 C20A 102.5(2) . . ?
C20 C19 C16 112.6(2) . . ?
C20 C19 C21 105.8(3) . . ?
C20 C19 C22 111.1(4) . . ?
C22 C19 C16 114.6(4) . . ?
C22 C19 C21 102.1(4) . . ?
C21A C19 C16 112.2(2) . . ?
C21A C19 C20A 108.2(3) . . ?
C21A C19 C22A 115.0(4) . . ?
C22A C19 C16 110.0(4) . . ?
C22A C19 C20A 108.1(4) . . ?
N1 C23 C24 120.10(17) . . ?
C28 C23 N1 122.24(16) . . ?
C28 C23 C24 117.66(17) . . ?
C25 C24 C23 120.6(2) . . ?
C24 C25 C26 122.1(2) . . ?
C25 C26 C29 121.4(2) . . ?
C27 C26 C25 117.23(19) . . ?
C27 C26 C29 121.4(2) . . ?
C26 C27 C28 121.4(2) . . ?
C27 C28 C23 120.93(18) . . ?
C18 C30 C36 112.72(14) . . ?
O2 C31 K1 65.04(9) . . ?
O2 C31 C32 121.27(16) . . ?
O2 C31 C36 119.13(16) . . ?
C32 C31 K1 104.68(11) . . ?
C36 C31 K1 98.91(11) . . ?
C36 C31 C32 119.59(17) . . ?
C31 C32 C37 121.70(17) . . ?
C33 C32 C31 117.86(17) . . ?
C33 C32 C37 120.45(17) . . ?
C32 C33 C34 123.48(18) . . ?
C33 C34 C41 121.07(18) . . ?
C35 C34 C33 117.49(18) . . ?
C35 C34 C41 121.43(18) . . ?
C34 C35 C36 121.89(17) . . ?
C31 C36 C30 120.97(16) . . ?
C35 C36 C30 119.41(16) . . ?
C35 C36 C31 119.63(17) . . ?
C38 C37 C32 109.78(17) . . ?
C38 C37 C40 108.21(19) . . ?
C39 C37 C32 110.08(16) . . ?
C39 C37 C38 109.40(19) . . ?
C39 C37 C40 107.30(18) . . ?
C40 C37 C32 112.00(18) . . ?
C37 C39 K1 111.76(12) . . ?
O4 C48 K1 45.50(14) . . ?
O4A C48 K1 42.8(2) . . ?
O3 C46 C47 109.2(6) . . ?
O4 C47 K1 48.6(3) . . ?
O4 C47 C46 107.9(6) . . ?
C46 C47 K1 82.5(4) . . ?
O3A C46A K1 43.9(6) . . ?
O3A C46A C47A 108.1(12) . . ?
C47A C46A K1 78.0(8) . . ?
O4A C47A K1 39.4(5) . . ?
O4A C47A C46A 112.3(12) . . ?
C46A C47A K1 77.8(8) . . ?

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 O1 C1 K1 -131.78(19) . . . . ?
V1 O1 C1 C2 128.98(16) . . . . ?
V1 O1 C1 C6 -53.8(2) . . . . ?
V1 O2 C31 K1 98.0(4) . . . . ?
V1 O2 C31 C32 -169.5(3) . . . . ?
V1 O2 C31 C36 11.6(5) . . . . ?
V1 N1 C13 K1 3.02(13) . . . . ?
V1 N1 C13 C14 -84.81(16) . . . . ?
V1 N1 C13 C18 90.34(16) . . . . ?
V1 N1 C23 C24 11.3(3) . . . . ?
V1 N1 C23 C28 -168.10(15) . . . . ?
K1 O1 C1 C2 -99.25(15) . . . . ?
K1 O1 C1 C6 77.93(16) . . . . ?
K1 O2 C31 C32 92.54(16) . . . . ?
K1 O2 C31 C36 -86.35(15) . . . . ?
K1 O3 C46 C47 -28.2(10) . . . . ?
K1 O4 C47 C46 -62.0(7) . . . . ?
K1 O3A C46A C47A 49.1(18) . . . . ?
K1 O4A C47A C46A 30.5(19) . . . . ?
K1 C1 C2 C3 121.22(15) . . . . ?
K1 C1 C2 C7 -55.72(19) . . . . ?
K1 C1 C6 C5 -127.51(14) . . . . ?
K1 C1 C6 C12 55.70(17) . . . . ?
K1 C13 C14 C12 -114.32(15) . . . . ?
K1 C13 C14 C15 67.14(15) . . . . ?
K1 C13 C18 C17 -68.61(14) . . . . ?
K1 C13 C18 C30 108.73(15) . . . . ?
K1 C14 C15 C16 68.98(16) . . . . ?
K1 C15 C16 C17 65.14(14) . . . . ?
K1 C15 C16 C19 -117.63(16) . . . . ?
K1 C16 C17 C18 68.16(16) . . . . ?
K1 C16 C19 C20 -159.7(3) . . . . ?
K1 C16 C19 C21 -42.1(3) . . . . ?
K1 C16 C19 C22 72.0(4) . . . . ?
K1 C16 C19 C20A 162.7(3) . . . . ?
K1 C16 C19 C21A -81.5(3) . . . . ?
K1 C16 C19 C22A 47.9(4) . . . . ?
K1 C17 C18 C13 70.55(14) . . . . ?
K1 C17 C18 C30 -106.80(15) . . . . ?
K1 C18 C30 C36 -18.04(17) . . . . ?
K1 C31 C32 C33 -106.66(16) . . . . ?
K1 C31 C32 C37 73.32(18) . . . . ?
K1 C31 C36 C30 -69.87(16) . . . . ?
K1 C31 C36 C35 109.95(15) . . . . ?
K1 C46A C47A O4A -19.3(12) . . . . ?
O1 V1 O2 K1 -26.49(5) . . . . ?
O1 V1 O2 C31 -124.0(4) . . . . ?
O1 C1 C2 C3 175.39(16) . . . . ?
O1 C1 C2 C7 -1.6(3) . . . . ?
O1 C1 C6 C5 -174.95(15) . . . . ?
O1 C1 C6 C12 8.3(2) . . . . ?
O2 C31 C32 C33 -176.10(16) . . . . ?
O2 C31 C32 C37 3.9(3) . . . . ?
O2 C31 C36 C30 -3.5(3) . . . . ?
O2 C31 C36 C35 176.28(16) . . . . ?
O3 C46 C47 K1 18.8(7) . . . . ?
O3 C46 C47 O4 60.7(10) . . . . ?
O3A C46A C47A K1 -32.4(12) . . . . ?
O3A C46A C47A O4A -52(2) . . . . ?
N1 V1 O2 K1 84.56(6) . . . . ?
N1 V1 O2 C31 -13.0(4) . . . . ?
N1 C13 C14 K1 112.51(15) . . . . ?
N1 C13 C14 C12 -1.8(2) . . . . ?
N1 C13 C14 C15 179.65(16) . . . . ?
N1 C13 C18 K1 -111.89(15) . . . . ?
N1 C13 C18 C17 179.50(15) . . . . ?
N1 C13 C18 C30 -3.2(2) . . . . ?
N1 C23 C24 C25 -178.78(18) . . . . ?
N1 C23 C28 C27 178.28(18) . . . . ?
N2 V1 O2 K1 -149.04(7) . . . . ?
N2 V1 O2 C31 113.4(4) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C2 C7 C8 -51.4(2) . . . . ?
C1 C2 C7 C9 -171.25(18) . . . . ?
C1 C2 C7 C10 70.8(2) . . . . ?
C1 C6 C12 C14 -56.8(2) . . . . ?
C2 C1 C6 C5 2.3(2) . . . . ?
C2 C1 C6 C12 -174.53(16) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C2 C3 C4 C11 -176.39(18) . . . . ?
C3 C2 C7 C8 131.74(18) . . . . ?
C3 C2 C7 C9 11.9(3) . . . . ?
C3 C2 C7 C10 -106.13(19) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C12 176.40(16) . . . . ?
C5 C6 C12 C14 126.27(18) . . . . ?
C6 C1 C2 C3 -1.8(2) . . . . ?
C6 C1 C2 C7 -178.77(16) . . . . ?
C6 C12 C14 K1 17.1(2) . . . . ?
C6 C12 C14 C13 109.40(19) . . . . ?
C6 C12 C14 C15 -72.1(2) . . . . ?
C7 C2 C3 C4 176.78(17) . . . . ?
C11 C4 C5 C6 176.83(17) . . . . ?
C12 C14 C15 K1 112.72(15) . . . . ?
C12 C14 C15 C16 -178.31(16) . . . . ?
C13 N1 C23 C24 -161.98(17) . . . . ?
C13 N1 C23 C28 18.6(3) . . . . ?
C13 C14 C15 K1 -68.77(15) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C13 C18 C30 C36 -108.98(19) . . . . ?
C14 C13 C18 K1 63.24(15) . . . . ?
C14 C13 C18 C17 -5.4(2) . . . . ?
C14 C13 C18 C30 171.97(16) . . . . ?
C14 C15 C16 K1 -68.89(16) . . . . ?
C14 C15 C16 C17 -3.8(3) . . . . ?
C14 C15 C16 C19 173.48(17) . . . . ?
C15 C16 C17 K1 -65.39(14) . . . . ?
C15 C16 C17 C18 2.8(3) . . . . ?
C15 C16 C19 C20 -67.9(4) . . . . ?
C15 C16 C19 C21 49.7(3) . . . . ?
C15 C16 C19 C22 163.8(3) . . . . ?
C15 C16 C19 C20A -105.5(3) . . . . ?
C15 C16 C19 C21A 10.3(4) . . . . ?
C15 C16 C19 C22A 139.7(4) . . . . ?
C16 C17 C18 K1 -68.82(16) . . . . ?
C16 C17 C18 C13 1.7(3) . . . . ?
C16 C17 C18 C30 -175.62(16) . . . . ?
C17 C16 C19 C20 109.3(4) . . . . ?
C17 C16 C19 C21 -133.2(3) . . . . ?
C17 C16 C19 C22 -19.1(4) . . . . ?
C17 C16 C19 C20A 71.6(3) . . . . ?
C17 C16 C19 C21A -172.6(3) . . . . ?
C17 C16 C19 C22A -43.2(4) . . . . ?
C17 C18 C30 C36 68.3(2) . . . . ?
C18 C13 C14 K1 -62.70(15) . . . . ?
C18 C13 C14 C12 -177.02(16) . . . . ?
C18 C13 C14 C15 4.4(2) . . . . ?
C18 C30 C36 C31 67.8(2) . . . . ?
C18 C30 C36 C35 -111.97(18) . . . . ?
C19 C16 C17 K1 117.37(16) . . . . ?
C19 C16 C17 C18 -174.47(16) . . . . ?
C23 N1 C13 K1 178.42(12) . . . . ?
C23 N1 C13 C14 90.6(2) . . . . ?
C23 N1 C13 C18 -94.3(2) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C23 C28 C27 -1.1(3) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C24 C25 C26 C29 179.4(2) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C23 0.7(3) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
C29 C26 C27 C28 -179.9(2) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C31 C32 C37 C38 59.4(2) . . . . ?
C31 C32 C37 C39 -61.1(2) . . . . ?
C31 C32 C37 C40 179.64(19) . . . . ?
C32 C31 C36 C30 177.55(16) . . . . ?
C32 C31 C36 C35 -2.6(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C32 C33 C34 C41 179.43(19) . . . . ?
C32 C37 C39 K1 11.6(2) . . . . ?
C33 C32 C37 C38 -120.6(2) . . . . ?
C33 C32 C37 C39 118.9(2) . . . . ?
C33 C32 C37 C40 -0.4(3) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C34 C35 C36 C30 -179.53(17) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C36 C31 C32 C33 2.8(3) . . . . ?
C36 C31 C32 C37 -177.24(16) . . . . ?
C37 C32 C33 C34 178.99(18) . . . . ?
C38 C37 C39 K1 -109.10(15) . . . . ?
C40 C37 C39 K1 133.72(15) . . . . ?
C41 C34 C35 C36 -179.23(19) . . . . ?
C45 O3 C46 C47 -178.3(5) . . . . ?
C45 O3A C46A K1 135.7(12) . . . . ?
C45 O3A C46A C47A -175.2(11) . . . . ?
C48 O4 C47 K1 -122.9(4) . . . . ?
C48 O4 C47 C46 175.1(5) . . . . ?
C48 O4A C47A K1 141.0(15) . . . . ?
C48 O4A C47A C46A 171.5(10) . . . . ?
C47 O4 C48 K1 120.0(6) . . . . ?
C47A O4A C48 K1 -143.7(15) . . . . ?

####################################################################### 
# 
# 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_v_ono_cnpmp_2
_database_code_depnum_ccdc_archive 'CCDC 2075712'
loop_
_audit_author_name
_audit_author_address
'Yutaka Ishida'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2021-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C57 H64 N3 O4 V'
_chemical_formula_sum            'C57 H64 N3 O4 V'
_chemical_formula_weight         906.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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                   12.3804(2)
_cell_length_b                   14.2439(3)
_cell_length_c                   16.3950(3)
_cell_angle_alpha                73.837(2)
_cell_angle_beta                 70.960(2)
_cell_angle_gamma                68.344(2)
_cell_volume                     2498.70(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19118
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      75.7470
_cell_measurement_theta_min      4.2520
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34634
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.591
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  43.00   0.50    0.40    --   38.95 -37.00  51.00  160
  2  ω     53.00  80.00   0.50    0.40    --   38.95 -99.00   0.00   54
  3  ω     91.00 121.00   0.50    0.40    --   38.95-178.00-150.00   60
  4  ω     45.00  80.00   0.50    0.40    --   38.95-178.00-150.00   70
  5  ω     34.00 108.00   0.50    1.62    --  113.00-111.00-120.00  148
  6  ω     74.00 107.00   0.50    1.62    --  113.00-111.00-180.00   66
  7  ω     74.00 106.00   0.50    1.62    --  113.00-111.00-150.00   64
  8  ω     69.00 101.00   0.50    1.62    --  113.00 -94.00 -60.00   64
  9  ω     70.00 103.00   0.50    1.62    --  113.00 -94.00 -30.00   66
 10  ω     75.00 105.00   0.50    1.62    --  113.00 -94.00  30.00   60
 11  ω     75.00 105.00   0.50    1.62    --  113.00-111.00  30.00   60
 12  ω     64.00 109.00   0.50    1.62    --  113.00 -77.00  30.00   90
 13  ω     72.00 103.00   0.50    1.62    --  113.00 -94.00  90.00   62
 14  ω     54.00 101.00   0.50    1.62    --  113.00 -94.00 120.00   94
 15  ω     45.00  70.00   0.50    1.62    --  113.00 -61.00   0.00   50
 16  ω     40.00  66.00   0.50    1.62    --  113.00 -94.00 -60.00   52
 17  ω     38.00  75.00   0.50    1.62    --  113.00 -61.00 -60.00   74
 18  ω     56.00  93.00   0.50    1.62    --  113.00 -94.00-120.00   74
 19  ω     38.00  64.00   0.50    1.62    --  113.00-111.00-180.00   52
 20  ω     40.00  75.00   0.50    1.62    --  113.00 -61.00-180.00   70
 21  ω     41.00 104.00   0.50    1.62    --  113.00 -94.00 -90.00  126
 22  ω     35.00  65.00   0.50    1.62    --  113.00 -94.00  30.00   60
 23  ω     38.00  69.00   0.50    1.62    --  113.00 -61.00  90.00   62
 24  ω     39.00  75.00   0.50    1.62    --  113.00 -61.00 120.00   72
 25  ω     39.00  75.00   0.50    1.62    --  113.00 -61.00  30.00   72
 26  ω     57.00  83.00   0.50    1.62    --  113.00  15.00 -60.00   52
 27  ω     84.00 176.00   0.50    1.62    --  113.00  45.00 -90.00  184
 28  ω    136.00 177.00   0.50    1.62    --  113.00  61.00 -30.00   82
 29  ω    124.00 176.00   0.50    1.62    --  113.00  45.00 -60.00  104
 30  ω    128.00 164.00   0.50    1.62    --  113.00  37.00-153.00   72
 31  ω    127.00 153.00   0.50    1.62    --  113.00  15.00 -60.00   52
 32  ω     96.00 122.00   0.50    1.62    --  113.00  45.00 -60.00   52
 33  ω     99.00 142.00   0.50    1.62    --  113.00  45.00 -30.00   86
 34  ω     87.00 175.00   0.50    1.62    --  113.00  45.00  60.00  176
 35  ω    130.00 170.00   0.50    1.62    --  113.00  30.00 120.00   80
 36  ω     89.00 129.00   0.50    1.62    --  113.00  61.00 -30.00   80
 37  ω    129.00 177.00   0.50    1.62    --  113.00 111.00 -60.00   96
 38  ω     96.00 121.00   0.50    0.40    --   38.95 178.00-180.00   50
 39  ω     52.00  78.00   0.50    0.40    --   38.95 178.00-180.00   52
 40  ω     61.00 117.00   0.50    0.40    --   38.95 178.00   0.00  112
 41  ω     48.00 120.00   0.50    0.40    --   38.95 178.00  30.00  144
 42  ω     75.00 121.00   0.50    1.62    --  113.00 178.00  90.00   92
 43  ω     88.00 166.00   0.50    1.62    --  113.00  61.00 150.00  156
 44  ω     91.00 176.00   0.50    1.62    --  113.00  61.00  90.00  170
 45  ω     83.00 114.00   0.50    1.62    --  113.00  30.00 120.00   62
 46  ω     84.00 178.00   0.50    1.62    --  113.00  45.00  30.00  188
 47  ω     92.00 118.00   0.50    1.62    --  113.00  37.00-153.00   52
 48  ω     16.00 120.00   0.50    0.40    --   38.95  37.00-153.00  208
 49  ω     34.00 107.00   0.50    1.62    --  113.00-111.00 -60.00  146
 50  ω    -15.00  41.00   0.50    0.40    --   38.95 -99.00   0.00  112
 51  ω      3.00  29.00   0.50    0.40    --  -38.95  19.00   0.00   52
 52  ω    -32.00  41.00   0.50    0.40    --  -38.95  37.00-153.00  146
 53  ω    -47.00 -22.00   0.50    0.40    --  -38.95 -37.00  51.00   50
 54  ω    -67.00 -28.00   0.50    1.62    -- -102.00  61.00  60.00   78
 55  ω    -47.00 -22.00   0.50    1.62    -- -102.00 111.00 -60.00   50
 56  ω    -64.00 -39.00   0.50    1.62    -- -102.00 111.00-180.00   50
 57  ω   -108.00 -82.00   0.50    1.62    -- -102.00 111.00-180.00   52
 58  ω   -108.00 -83.00   0.50    1.62    -- -102.00 111.00 -60.00   50
 59  ω   -108.00 -71.00   0.50    1.62    -- -102.00 111.00  90.00   74
 60  ω   -147.00-122.00   0.50    1.62    -- -102.00 -37.00  51.00   50
 61  ω   -113.00 -75.00   0.50    0.40    --  -38.95 -37.00  51.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456238000
_diffrn_orient_matrix_UB_12      0.0684721000
_diffrn_orient_matrix_UB_13      0.0301991000
_diffrn_orient_matrix_UB_21      -0.0915700000
_diffrn_orient_matrix_UB_22      0.0961966000
_diffrn_orient_matrix_UB_23      -0.0371631000
_diffrn_orient_matrix_UB_31      -0.0930456000
_diffrn_orient_matrix_UB_32      -0.0072184000
_diffrn_orient_matrix_UB_33      0.0889841000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9432
_reflns_number_total             10344
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.083
_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)+(0.0540P)²+0.4840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0992
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.34208(2) 0.70201(2) 0.71587(2) 0.02314(7) Uani 1 1 d . . . . .
O1 O 0.22545(9) 0.70297(7) 0.82658(6) 0.0278(2) Uani 1 1 d . . . . .
O2 O 0.48759(9) 0.63505(7) 0.63993(6) 0.0275(2) Uani 1 1 d . . . . .
O3 O 0.78419(11) 0.82172(13) 0.98153(8) 0.0539(4) Uani 1 1 d . . . . .
O4 O 0.05574(10) 0.22069(8) 0.72650(7) 0.0358(2) Uani 1 1 d . . . . .
N1 N 0.28793(10) 0.83307(8) 0.64658(7) 0.0243(2) Uani 1 1 d . . . . .
N2 N 0.51322(10) 0.74308(9) 0.81595(7) 0.0276(2) Uani 1 1 d . . . . .
N3 N 0.22431(11) 0.53910(9) 0.69765(8) 0.0309(3) Uani 1 1 d . . . . .
C1 C 0.45488(12) 0.72863(10) 0.78135(9) 0.0261(3) Uani 1 1 d . . . . .
C2 C 0.25943(13) 0.60497(11) 0.69418(9) 0.0290(3) Uani 1 1 d . . . . .
C3 C 0.21009(12) 0.74451(11) 0.89575(9) 0.0259(3) Uani 1 1 d . . . . .
C4 C 0.22347(12) 0.68023(11) 0.97807(9) 0.0278(3) Uani 1 1 d . . . . .
C5 C 0.21200(13) 0.72672(12) 1.04600(9) 0.0315(3) Uani 1 1 d . . . . .
H5 H 0.223407 0.684183 1.100477 0.038 Uiso 1 1 calc R U . . .
C6 C 0.18468(13) 0.83230(12) 1.03831(9) 0.0325(3) Uani 1 1 d . . . . .
C7 C 0.16495(13) 0.89376(11) 0.95909(9) 0.0305(3) Uani 1 1 d . . . . .
H7 H 0.142336 0.966231 0.953296 0.037 Uiso 1 1 calc R U . . .
C8 C 0.17742(12) 0.85200(11) 0.88788(9) 0.0268(3) Uani 1 1 d . . . . .
C9 C 0.24932(13) 0.56341(11) 0.99165(9) 0.0317(3) Uani 1 1 d . . . . .
C10 C 0.14892(16) 0.54014(12) 0.97307(11) 0.0400(4) Uani 1 1 d . . . . .
H10A H 0.167149 0.465674 0.980395 0.060 Uiso 1 1 calc R U . . .
H10B H 0.143006 0.572099 0.912831 0.060 Uiso 1 1 calc R U . . .
H10C H 0.072498 0.567767 1.014135 0.060 Uiso 1 1 calc R U . . .
C11 C 0.25573(16) 0.51038(13) 1.08593(10) 0.0405(4) Uani 1 1 d . . . . .
H11A H 0.270963 0.436518 1.091856 0.061 Uiso 1 1 calc R U . . .
H11B H 0.179429 0.538973 1.126682 0.061 Uiso 1 1 calc R U . . .
H11C H 0.320905 0.521747 1.099501 0.061 Uiso 1 1 calc R U . . .
C12 C 0.37036(15) 0.51452(13) 0.93140(11) 0.0416(4) Uani 1 1 d . . . . .
H12A H 0.433253 0.534337 0.939917 0.062 Uiso 1 1 calc R U . . .
H12B H 0.365765 0.538397 0.870145 0.062 Uiso 1 1 calc R U . . .
H12C H 0.389395 0.439606 0.945660 0.062 Uiso 1 1 calc R U . . .
C13 C 0.17703(18) 0.87798(14) 1.11378(10) 0.0435(4) Uani 1 1 d . . . . .
H13A H 0.257188 0.858263 1.123415 0.065 Uiso 1 1 calc R U . . .
H13B H 0.123355 0.852278 1.167004 0.065 Uiso 1 1 calc R U . . .
H13C H 0.145603 0.952988 1.099812 0.065 Uiso 1 1 calc R U . . .
C14 C 0.15580(12) 0.92447(11) 0.80258(9) 0.0270(3) Uani 1 1 d . . . . .
H14A H 0.123787 0.893803 0.771937 0.032 Uiso 1 1 calc R U . . .
H14B H 0.095012 0.990233 0.816196 0.032 Uiso 1 1 calc R U . . .
C15 C 0.33523(12) 0.89643(10) 0.67039(8) 0.0231(2) Uani 1 1 d . . . . .
C16 C 0.27094(11) 0.94508(10) 0.74255(8) 0.0238(2) Uani 1 1 d . . . . .
C17 C 0.31780(12) 1.00814(10) 0.76341(8) 0.0245(2) Uani 1 1 d . . . . .
H17 H 0.272944 1.042337 0.811771 0.029 Uiso 1 1 calc R U . . .
C18 C 0.42807(12) 1.02273(10) 0.71580(8) 0.0235(2) Uani 1 1 d . . . . .
C19 C 0.49559(11) 0.96550(10) 0.64822(8) 0.0231(2) Uani 1 1 d . . . . .
H19 H 0.573344 0.970626 0.617183 0.028 Uiso 1 1 calc R U . . .
C20 C 0.45202(12) 0.90180(10) 0.62554(8) 0.0227(2) Uani 1 1 d . . . . .
C21 C 0.47726(12) 1.09582(10) 0.73585(8) 0.0257(3) Uani 1 1 d . . . . .
C22 C 0.58798(14) 1.03354(12) 0.77168(10) 0.0346(3) Uani 1 1 d . . . . .
H22A H 0.565180 0.987259 0.826325 0.052 Uiso 1 1 calc R U . . .
H22B H 0.620517 1.080374 0.783164 0.052 Uiso 1 1 calc R U . . .
H22C H 0.649031 0.993176 0.728476 0.052 Uiso 1 1 calc R U . . .
C23 C 0.38444(14) 1.16021(12) 0.80331(10) 0.0346(3) Uani 1 1 d . . . . .
H23A H 0.312487 1.199575 0.781678 0.052 Uiso 1 1 calc R U . . .
H23B H 0.418367 1.207507 0.812543 0.052 Uiso 1 1 calc R U . . .
H23C H 0.363026 1.114774 0.858901 0.052 Uiso 1 1 calc R U . . .
C24 C 0.51352(14) 1.17004(11) 0.65175(9) 0.0306(3) Uani 1 1 d . . . . .
H24A H 0.576553 1.130912 0.608501 0.046 Uiso 1 1 calc R U . . .
H24B H 0.543652 1.217186 0.665237 0.046 Uiso 1 1 calc R U . . .
H24C H 0.443512 1.209417 0.627815 0.046 Uiso 1 1 calc R U . . .
C25 C 0.24025(11) 0.87252(10) 0.57337(8) 0.0235(2) Uani 1 1 d . . . . .
C26 C 0.19956(13) 0.81322(11) 0.54176(9) 0.0306(3) Uani 1 1 d . . . . .
H26 H 0.204591 0.744554 0.570836 0.037 Uiso 1 1 calc R U . . .
C27 C 0.15221(13) 0.85236(11) 0.46918(10) 0.0311(3) Uani 1 1 d . . . . .
H27 H 0.125443 0.809821 0.449780 0.037 Uiso 1 1 calc R U . . .
C28 C 0.14269(12) 0.95242(11) 0.42372(9) 0.0269(3) Uani 1 1 d . . . . .
C29 C 0.18212(12) 1.01145(10) 0.45520(9) 0.0272(3) Uani 1 1 d . . . . .
H29 H 0.175940 1.080297 0.426168 0.033 Uiso 1 1 calc R U . . .
C30 C 0.23031(12) 0.97351(10) 0.52764(9) 0.0253(3) Uani 1 1 d . . . . .
H30 H 0.256991 1.016462 0.546616 0.030 Uiso 1 1 calc R U . . .
C31 C 0.09119(13) 0.99530(12) 0.34466(9) 0.0329(3) Uani 1 1 d . . . . .
H31A H 0.003592 1.011883 0.363715 0.049 Uiso 1 1 calc R U . . .
H31B H 0.123738 0.944236 0.306283 0.049 Uiso 1 1 calc R U . . .
H31C H 0.112735 1.057673 0.312569 0.049 Uiso 1 1 calc R U . . .
C32 C 0.52981(12) 0.83450(10) 0.55702(8) 0.0241(2) Uani 1 1 d . . . . .
H32A H 0.572378 0.875868 0.506723 0.029 Uiso 1 1 calc R U . . .
H32B H 0.476539 0.815032 0.535385 0.029 Uiso 1 1 calc R U . . .
C33 C 0.59908(12) 0.64115(10) 0.62257(8) 0.0253(3) Uani 1 1 d . . . . .
C34 C 0.69507(13) 0.55013(11) 0.63702(9) 0.0292(3) Uani 1 1 d . . . . .
C35 C 0.80704(13) 0.56007(11) 0.62669(9) 0.0328(3) Uani 1 1 d . . . . .
H35 H 0.870636 0.499937 0.638787 0.039 Uiso 1 1 calc R U . . .
C36 C 0.82957(13) 0.65420(12) 0.59943(9) 0.0315(3) Uani 1 1 d . . . . .
C37 C 0.73704(12) 0.74066(11) 0.57858(9) 0.0273(3) Uani 1 1 d . . . . .
H37 H 0.752215 0.804959 0.556902 0.033 Uiso 1 1 calc R U . . .
C38 C 0.62268(12) 0.73658(10) 0.58831(8) 0.0245(3) Uani 1 1 d . . . . .
C39 C 0.67768(14) 0.44319(11) 0.66019(10) 0.0332(3) Uani 1 1 d . . . . .
C40 C 0.63923(18) 0.42783(12) 0.58602(11) 0.0419(4) Uani 1 1 d . . . . .
H40A H 0.567460 0.484296 0.575635 0.063 Uiso 1 1 calc R U . . .
H40B H 0.621300 0.362522 0.602715 0.063 Uiso 1 1 calc R U . . .
H40C H 0.704371 0.426849 0.532349 0.063 Uiso 1 1 calc R U . . .
C41 C 0.79394(16) 0.35676(12) 0.67135(12) 0.0443(4) Uani 1 1 d . . . . .
H41A H 0.856951 0.360675 0.616814 0.067 Uiso 1 1 calc R U . . .
H41B H 0.779726 0.290149 0.685105 0.067 Uiso 1 1 calc R U . . .
H41C H 0.819325 0.364326 0.719260 0.067 Uiso 1 1 calc R U . . .
C42 C 0.58216(15) 0.43057(12) 0.74699(10) 0.0369(3) Uani 1 1 d . . . . .
H42A H 0.600759 0.449317 0.792872 0.055 Uiso 1 1 calc R U . . .
H42B H 0.582017 0.358978 0.764129 0.055 Uiso 1 1 calc R U . . .
H42C H 0.502922 0.475395 0.739195 0.055 Uiso 1 1 calc R U . . .
C43 C 0.95186(14) 0.66087(14) 0.59208(12) 0.0424(4) Uani 1 1 d . . . . .
H43A H 0.955413 0.730375 0.563807 0.064 Uiso 1 1 calc R U . . .
H43B H 1.014114 0.611308 0.556880 0.064 Uiso 1 1 calc R U . . .
H43C H 0.965144 0.645225 0.650803 0.064 Uiso 1 1 calc R U . . .
C44 C 0.58364(13) 0.76343(11) 0.85599(9) 0.0279(3) Uani 1 1 d . . . . .
C45 C 0.53326(14) 0.79039(14) 0.93843(10) 0.0387(3) Uani 1 1 d . . . . .
H45 H 0.451572 0.795635 0.967014 0.046 Uiso 1 1 calc R U . . .
C46 C 0.60341(16) 0.80940(17) 0.97811(11) 0.0464(4) Uani 1 1 d . . . . .
H46 H 0.569845 0.828150 1.034457 0.056 Uiso 1 1 calc R U . . .
C47 C 0.72404(14) 0.80133(14) 0.93606(10) 0.0375(3) Uani 1 1 d . . . . .
C48 C 0.77319(13) 0.77486(12) 0.85346(10) 0.0317(3) Uani 1 1 d . . . . .
H48 H 0.854811 0.769651 0.824668 0.038 Uiso 1 1 calc R U . . .
C49 C 0.70248(13) 0.75601(11) 0.81307(9) 0.0296(3) Uani 1 1 d . . . . .
H49 H 0.735323 0.738136 0.756388 0.036 Uiso 1 1 calc R U . . .
C50 C 0.90785(15) 0.81256(16) 0.94347(13) 0.0471(4) Uani 1 1 d . . . . .
H50A H 0.916492 0.861523 0.888132 0.071 Uiso 1 1 calc R U . . .
H50B H 0.951730 0.742582 0.932185 0.071 Uiso 1 1 calc R U . . .
H50C H 0.940478 0.827276 0.983876 0.071 Uiso 1 1 calc R U . . .
C51 C 0.18253(13) 0.45830(11) 0.70332(9) 0.0281(3) Uani 1 1 d . . . . .
C52 C 0.21581(14) 0.41257(12) 0.63112(9) 0.0320(3) Uani 1 1 d . . . . .
H52 H 0.267605 0.435438 0.578275 0.038 Uiso 1 1 calc R U . . .
C53 C 0.17339(14) 0.33326(11) 0.63607(9) 0.0313(3) Uani 1 1 d . . . . .
H53 H 0.194621 0.302339 0.586340 0.038 Uiso 1 1 calc R U . . .
C54 C 0.09960(12) 0.29924(11) 0.71423(10) 0.0285(3) Uani 1 1 d . . . . .
C55 C 0.06672(14) 0.34561(12) 0.78696(10) 0.0333(3) Uani 1 1 d . . . . .
H55 H 0.016018 0.322129 0.840191 0.040 Uiso 1 1 calc R U . . .
C56 C 0.10771(14) 0.42549(12) 0.78169(10) 0.0331(3) Uani 1 1 d . . . . .
H56 H 0.085174 0.457653 0.830869 0.040 Uiso 1 1 calc R U . . .
C57 C 0.09063(16) 0.17059(12) 0.65353(11) 0.0388(3) Uani 1 1 d . . . . .
H57A H 0.060549 0.219728 0.604668 0.058 Uiso 1 1 calc R U . . .
H57B H 0.056888 0.113578 0.670400 0.058 Uiso 1 1 calc R U . . .
H57C H 0.178388 0.144078 0.635429 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O1 1.9153(10) . ?
V1 O2 1.9066(10) . ?
V1 N1 1.9020(11) . ?
V1 C1 2.2004(14) . ?
V1 C2 2.1539(14) . ?
O1 C3 1.3499(17) . ?
O2 C33 1.3462(17) . ?
O3 C47 1.3555(19) . ?
O3 C50 1.423(2) . ?
O4 C54 1.3561(17) . ?
O4 C57 1.4275(19) . ?
N1 C15 1.4300(16) . ?
N1 C25 1.3953(16) . ?
N2 C1 1.1524(18) . ?
N2 C44 1.3931(18) . ?
N3 C2 1.1522(19) . ?
N3 C51 1.3961(18) . ?
C3 C4 1.4260(19) . ?
C3 C8 1.4111(19) . ?
C4 C5 1.392(2) . ?
C4 C9 1.539(2) . ?
C5 C6 1.392(2) . ?
C6 C7 1.389(2) . ?
C6 C13 1.513(2) . ?
C7 C8 1.394(2) . ?
C8 C14 1.5263(18) . ?
C9 C10 1.535(2) . ?
C9 C11 1.534(2) . ?
C9 C12 1.534(2) . ?
C14 C16 1.5230(17) . ?
C15 C16 1.3958(19) . ?
C15 C20 1.4121(18) . ?
C16 C17 1.3948(19) . ?
C17 C18 1.3928(18) . ?
C18 C19 1.4094(18) . ?
C18 C21 1.5335(18) . ?
C19 C20 1.3901(18) . ?
C20 C32 1.5233(18) . ?
C21 C22 1.5326(19) . ?
C21 C23 1.5306(19) . ?
C21 C24 1.5346(18) . ?
C25 C26 1.4015(19) . ?
C25 C30 1.4056(18) . ?
C26 C27 1.384(2) . ?
C27 C28 1.394(2) . ?
C28 C29 1.3859(19) . ?
C28 C31 1.5069(19) . ?
C29 C30 1.3876(19) . ?
C32 C38 1.5275(18) . ?
C33 C34 1.423(2) . ?
C33 C38 1.4176(18) . ?
C34 C35 1.396(2) . ?
C34 C39 1.5418(19) . ?
C35 C36 1.392(2) . ?
C36 C37 1.388(2) . ?
C36 C43 1.515(2) . ?
C37 C38 1.3935(19) . ?
C39 C40 1.535(2) . ?
C39 C41 1.536(2) . ?
C39 C42 1.540(2) . ?
C44 C45 1.388(2) . ?
C44 C49 1.386(2) . ?
C45 C46 1.375(2) . ?
C46 C47 1.402(2) . ?
C47 C48 1.387(2) . ?
C48 C49 1.388(2) . ?
C51 C52 1.381(2) . ?
C51 C56 1.391(2) . ?
C52 C53 1.385(2) . ?
C53 C54 1.389(2) . ?
C54 C55 1.395(2) . ?
C55 C56 1.379(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
O1 V1 C1 86.48(5) . . ?
O1 V1 C2 84.34(5) . . ?
O2 V1 O1 150.88(4) . . ?
O2 V1 C1 86.92(5) . . ?
O2 V1 C2 88.06(5) . . ?
N1 V1 O1 105.76(5) . . ?
N1 V1 O2 103.35(5) . . ?
N1 V1 C1 102.34(5) . . ?
N1 V1 C2 106.22(5) . . ?
C2 V1 C1 151.40(5) . . ?
C3 O1 V1 130.56(8) . . ?
C33 O2 V1 129.93(8) . . ?
C47 O3 C50 118.10(14) . . ?
C54 O4 C57 116.40(12) . . ?
C15 N1 V1 103.69(8) . . ?
C25 N1 V1 137.05(9) . . ?
C25 N1 C15 117.69(10) . . ?
C1 N2 C44 178.23(14) . . ?
C2 N3 C51 178.88(15) . . ?
N2 C1 V1 179.49(13) . . ?
N3 C2 V1 165.25(12) . . ?
O1 C3 C4 120.21(12) . . ?
O1 C3 C8 120.31(12) . . ?
C8 C3 C4 119.46(13) . . ?
C3 C4 C9 121.25(13) . . ?
C5 C4 C3 117.76(13) . . ?
C5 C4 C9 120.99(12) . . ?
C4 C5 C6 123.44(13) . . ?
C5 C6 C13 120.94(14) . . ?
C7 C6 C5 117.63(14) . . ?
C7 C6 C13 121.43(14) . . ?
C6 C7 C8 121.79(14) . . ?
C3 C8 C14 121.53(12) . . ?
C7 C8 C3 119.73(13) . . ?
C7 C8 C14 118.74(13) . . ?
C10 C9 C4 110.03(12) . . ?
C11 C9 C4 112.23(13) . . ?
C11 C9 C10 107.19(13) . . ?
C11 C9 C12 106.84(13) . . ?
C12 C9 C4 110.74(12) . . ?
C12 C9 C10 109.69(14) . . ?
C16 C14 C8 111.45(11) . . ?
C16 C15 N1 120.16(12) . . ?
C16 C15 C20 120.09(12) . . ?
C20 C15 N1 119.49(12) . . ?
C15 C16 C14 121.31(12) . . ?
C17 C16 C14 119.44(12) . . ?
C17 C16 C15 119.09(12) . . ?
C18 C17 C16 122.30(12) . . ?
C17 C18 C19 117.18(12) . . ?
C17 C18 C21 122.46(12) . . ?
C19 C18 C21 120.35(11) . . ?
C20 C19 C18 122.09(12) . . ?
C15 C20 C32 119.90(11) . . ?
C19 C20 C15 118.73(12) . . ?
C19 C20 C32 121.30(11) . . ?
C18 C21 C24 109.93(10) . . ?
C22 C21 C18 109.49(11) . . ?
C22 C21 C24 108.90(12) . . ?
C23 C21 C18 112.13(11) . . ?
C23 C21 C22 108.58(12) . . ?
C23 C21 C24 107.73(12) . . ?
N1 C25 C26 121.53(12) . . ?
N1 C25 C30 121.91(12) . . ?
C26 C25 C30 116.56(12) . . ?
C27 C26 C25 121.53(13) . . ?
C26 C27 C28 121.88(13) . . ?
C27 C28 C31 122.03(13) . . ?
C29 C28 C27 116.71(12) . . ?
C29 C28 C31 121.26(13) . . ?
C28 C29 C30 122.29(13) . . ?
C29 C30 C25 121.03(12) . . ?
C20 C32 C38 115.58(10) . . ?
O2 C33 C34 119.48(12) . . ?
O2 C33 C38 120.96(12) . . ?
C38 C33 C34 119.55(12) . . ?
C33 C34 C39 121.22(13) . . ?
C35 C34 C33 118.06(13) . . ?
C35 C34 C39 120.68(13) . . ?
C36 C35 C34 122.87(14) . . ?
C35 C36 C43 120.62(14) . . ?
C37 C36 C35 117.77(13) . . ?
C37 C36 C43 121.61(14) . . ?
C36 C37 C38 122.37(13) . . ?
C33 C38 C32 122.75(12) . . ?
C37 C38 C32 118.27(12) . . ?
C37 C38 C33 118.90(12) . . ?
C40 C39 C34 109.19(12) . . ?
C40 C39 C41 108.09(14) . . ?
C40 C39 C42 109.23(14) . . ?
C41 C39 C34 111.85(13) . . ?
C41 C39 C42 106.65(12) . . ?
C42 C39 C34 111.72(12) . . ?
C45 C44 N2 119.16(13) . . ?
C49 C44 N2 119.54(13) . . ?
C49 C44 C45 121.30(13) . . ?
C46 C45 C44 118.98(14) . . ?
C45 C46 C47 120.51(15) . . ?
O3 C47 C46 115.22(14) . . ?
O3 C47 C48 124.81(14) . . ?
C48 C47 C46 119.97(14) . . ?
C47 C48 C49 119.66(14) . . ?
C44 C49 C48 119.58(13) . . ?
C52 C51 N3 119.52(13) . . ?
C52 C51 C56 121.17(13) . . ?
C56 C51 N3 119.30(13) . . ?
C51 C52 C53 119.75(13) . . ?
C52 C53 C54 119.54(13) . . ?
O4 C54 C53 124.14(13) . . ?
O4 C54 C55 115.50(13) . . ?
C53 C54 C55 120.35(13) . . ?
C56 C55 C54 120.10(13) . . ?
C55 C56 C51 119.07(14) . . ?

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 O1 C3 C4 -116.42(12) . . . . ?
V1 O1 C3 C8 65.34(16) . . . . ?
V1 O2 C33 C34 123.07(12) . . . . ?
V1 O2 C33 C38 -58.32(16) . . . . ?
V1 N1 C15 C16 -86.90(12) . . . . ?
V1 N1 C15 C20 87.27(11) . . . . ?
V1 N1 C25 C26 12.6(2) . . . . ?
V1 N1 C25 C30 -167.52(10) . . . . ?
O1 C3 C4 C5 177.14(12) . . . . ?
O1 C3 C4 C9 -3.05(19) . . . . ?
O1 C3 C8 C7 -178.31(12) . . . . ?
O1 C3 C8 C14 1.37(19) . . . . ?
O2 C33 C34 C35 -173.81(12) . . . . ?
O2 C33 C34 C39 8.34(19) . . . . ?
O2 C33 C38 C32 -8.81(19) . . . . ?
O2 C33 C38 C37 174.44(12) . . . . ?
O3 C47 C48 C49 -179.77(16) . . . . ?
O4 C54 C55 C56 179.25(14) . . . . ?
N1 C15 C16 C14 5.84(18) . . . . ?
N1 C15 C16 C17 -178.72(11) . . . . ?
N1 C15 C20 C19 178.61(11) . . . . ?
N1 C15 C20 C32 -4.41(17) . . . . ?
N1 C25 C26 C27 179.97(13) . . . . ?
N1 C25 C30 C29 -179.70(12) . . . . ?
N2 C44 C45 C46 179.35(16) . . . . ?
N2 C44 C49 C48 -179.10(13) . . . . ?
N3 C51 C52 C53 -179.18(14) . . . . ?
N3 C51 C56 C55 -179.98(14) . . . . ?
C3 C4 C5 C6 2.0(2) . . . . ?
C3 C4 C9 C10 -58.71(17) . . . . ?
C3 C4 C9 C11 -177.97(13) . . . . ?
C3 C4 C9 C12 62.72(18) . . . . ?
C3 C8 C14 C16 -89.67(15) . . . . ?
C4 C3 C8 C7 3.44(19) . . . . ?
C4 C3 C8 C14 -176.88(12) . . . . ?
C4 C5 C6 C7 1.8(2) . . . . ?
C4 C5 C6 C13 -178.18(14) . . . . ?
C5 C4 C9 C10 121.09(15) . . . . ?
C5 C4 C9 C11 1.84(19) . . . . ?
C5 C4 C9 C12 -117.47(15) . . . . ?
C5 C6 C7 C8 -3.0(2) . . . . ?
C6 C7 C8 C3 0.5(2) . . . . ?
C6 C7 C8 C14 -179.21(13) . . . . ?
C7 C8 C14 C16 90.01(15) . . . . ?
C8 C3 C4 C5 -4.61(19) . . . . ?
C8 C3 C4 C9 175.20(12) . . . . ?
C8 C14 C16 C15 102.37(14) . . . . ?
C8 C14 C16 C17 -73.06(16) . . . . ?
C9 C4 C5 C6 -177.77(13) . . . . ?
C13 C6 C7 C8 176.88(14) . . . . ?
C14 C16 C17 C18 174.14(12) . . . . ?
C15 N1 C25 C26 175.55(12) . . . . ?
C15 N1 C25 C30 -4.56(18) . . . . ?
C15 C16 C17 C18 -1.39(19) . . . . ?
C15 C20 C32 C38 -99.04(14) . . . . ?
C16 C15 C20 C19 -7.21(18) . . . . ?
C16 C15 C20 C32 169.77(11) . . . . ?
C16 C17 C18 C19 -4.09(19) . . . . ?
C16 C17 C18 C21 177.11(12) . . . . ?
C17 C18 C19 C20 3.98(18) . . . . ?
C17 C18 C21 C22 112.28(14) . . . . ?
C17 C18 C21 C23 -8.31(18) . . . . ?
C17 C18 C21 C24 -128.13(13) . . . . ?
C18 C19 C20 C15 1.56(18) . . . . ?
C18 C19 C20 C32 -175.38(11) . . . . ?
C19 C18 C21 C22 -66.48(15) . . . . ?
C19 C18 C21 C23 172.92(12) . . . . ?
C19 C18 C21 C24 53.11(16) . . . . ?
C19 C20 C32 C38 77.86(15) . . . . ?
C20 C15 C16 C14 -168.30(11) . . . . ?
C20 C15 C16 C17 7.14(18) . . . . ?
C20 C32 C38 C33 92.28(15) . . . . ?
C20 C32 C38 C37 -90.94(14) . . . . ?
C21 C18 C19 C20 -177.19(12) . . . . ?
C25 N1 C15 C16 104.95(14) . . . . ?
C25 N1 C15 C20 -80.87(15) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C26 C25 C30 C29 0.19(19) . . . . ?
C26 C27 C28 C29 -0.5(2) . . . . ?
C26 C27 C28 C31 180.00(14) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C28 C29 C30 C25 -0.6(2) . . . . ?
C30 C25 C26 C27 0.1(2) . . . . ?
C31 C28 C29 C30 -179.73(13) . . . . ?
C33 C34 C35 C36 -2.8(2) . . . . ?
C33 C34 C39 C40 59.55(17) . . . . ?
C33 C34 C39 C41 179.13(13) . . . . ?
C33 C34 C39 C42 -61.39(18) . . . . ?
C34 C33 C38 C32 169.79(12) . . . . ?
C34 C33 C38 C37 -6.96(19) . . . . ?
C34 C35 C36 C37 -2.6(2) . . . . ?
C34 C35 C36 C43 178.06(14) . . . . ?
C35 C34 C39 C40 -118.24(16) . . . . ?
C35 C34 C39 C41 1.34(19) . . . . ?
C35 C34 C39 C42 120.82(15) . . . . ?
C35 C36 C37 C38 3.3(2) . . . . ?
C36 C37 C38 C32 -175.45(12) . . . . ?
C36 C37 C38 C33 1.5(2) . . . . ?
C38 C33 C34 C35 7.57(19) . . . . ?
C38 C33 C34 C39 -170.28(12) . . . . ?
C39 C34 C35 C36 175.06(13) . . . . ?
C43 C36 C37 C38 -177.36(14) . . . . ?
C44 C45 C46 C47 -0.2(3) . . . . ?
C45 C44 C49 C48 0.6(2) . . . . ?
C45 C46 C47 O3 -179.92(18) . . . . ?
C45 C46 C47 C48 0.6(3) . . . . ?
C46 C47 C48 C49 -0.3(3) . . . . ?
C47 C48 C49 C44 -0.3(2) . . . . ?
C49 C44 C45 C46 -0.4(3) . . . . ?
C50 O3 C47 C46 178.54(17) . . . . ?
C50 O3 C47 C48 -2.0(3) . . . . ?
C51 C52 C53 C54 -1.2(2) . . . . ?
C52 C51 C56 C55 0.2(2) . . . . ?
C52 C53 C54 O4 -178.37(14) . . . . ?
C52 C53 C54 C55 1.0(2) . . . . ?
C53 C54 C55 C56 -0.2(2) . . . . ?
C54 C55 C56 C51 -0.4(2) . . . . ?
C56 C51 C52 C53 0.6(2) . . . . ?
C57 O4 C54 C53 0.8(2) . . . . ?
C57 O4 C54 C55 -178.57(13) . . . . ?

####################################################################### 
# 
# 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_v_ono_indigo_k2_dme
_database_code_depnum_ccdc_archive 'CCDC 2075714'
loop_
_audit_author_name
_audit_author_address
'Yutaka Ishida'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2021-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C77 H88 K2 N5 O8 V, 0.5(C6 H14), 2(C7 H8)'
_chemical_formula_sum            'C94 H111 K2 N5 O8 V'
_chemical_formula_weight         1568.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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                   16.1228(3)
_cell_length_b                   17.1683(4)
_cell_length_c                   17.5730(6)
_cell_angle_alpha                96.746(2)
_cell_angle_beta                 116.027(2)
_cell_angle_gamma                94.642(2)
_cell_volume                     4292.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13893
_cell_measurement_temperature    123
_cell_measurement_theta_max      74.1350
_cell_measurement_theta_min      2.8220
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    2.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       plate
_exptl_crystal_F_000             1670
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64961
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.755
_diffrn_reflns_theta_min         2.621
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  44.00   0.50    7.17    --  -38.95  19.00   0.00  106
  2  ω    -10.00  44.00   0.50    7.17    --  -38.95  19.00  90.00  108
  3  ω    -20.00  31.00   0.50    7.17    --  -38.95  19.00 150.00  102
  4  ω     12.00 111.00   0.50    7.17    --   38.95  57.00 150.00  198
  5  ω     66.00 115.00   0.50    7.17    --   38.95 164.00 113.00   98
  6  ω    118.00 144.00   0.50   21.50    --  113.00 164.00 113.00   52
  7  ω    143.00 171.00   0.50   21.50    --  113.00 111.00  90.00   56
  8  ω     95.00 148.00   0.50   21.50    --  113.00 116.00 -34.00  106
  9  ω    135.00 165.00   0.50   21.50    --  113.00 111.00 -60.00   60
 10  ω     89.00 139.00   0.50   21.50    --  113.00  61.00-150.00  100
 11  ω     89.00 124.00   0.50   21.50    --  113.00 111.00 -60.00   70
 12  ω     90.00 120.00   0.50   21.50    --  113.00 111.00 -90.00   60
 13  ω     93.00 175.00   0.50   21.50    --  113.00 111.00-150.00  164
 14  ω     80.00 178.00   0.50   21.50    --  113.00  77.00  30.00  196
 15  ω     87.00 115.00   0.50   21.50    --  113.00 111.00  90.00   56
 16  ω     67.00  96.00   0.50   21.50    --  113.00 178.00   0.00   58
 17  ω     49.00 123.00   0.50   21.50    --  113.00 178.00-120.00  148
 18  ω     78.00 178.00   0.50   21.50    --  113.00  30.00 -30.00  200
 19  ω     71.00 108.00   0.50   21.50    --  113.00-116.00-122.00   74
 20  ω     75.00 106.00   0.50   21.50    --  113.00 -94.00-150.00   62
 21  ω     65.00 108.00   0.50   21.50    --  113.00-111.00 -60.00   86
 22  ω     80.00 106.00   0.50   21.50    --  113.00 -94.00   0.00   52
 23  ω     76.00 107.00   0.50   21.50    --  113.00-111.00 -30.00   62
 24  ω     80.00 106.00   0.50   21.50    --  113.00 -94.00 -30.00   52
 25  ω     71.00 101.00   0.50   21.50    --  113.00 -94.00  30.00   60
 26  ω     75.00 108.00   0.50   21.50    --  113.00-111.00  90.00   66
 27  ω     75.00 105.00   0.50   21.50    --  113.00-111.00 120.00   60
 28  ω     67.00 106.00   0.50   21.50    --  113.00-111.00 150.00   78
 29  ω     59.00  92.00   0.50   21.50    --  113.00 -94.00  60.00   66
 30  ω     67.00  94.00   0.50   21.50    --  113.00-111.00   0.00   54
 31  ω     43.00  89.00   0.50   21.50    --  113.00-164.00  89.00   92
 32  ω     47.00  73.00   0.50   21.50    --  113.00-111.00 120.00   52
 33  ω     45.00  74.00   0.50   21.50    --  113.00 -61.00  90.00   58
 34  ω     34.00  66.00   0.50   21.50    --  113.00-111.00  90.00   64
 35  ω     34.00  59.00   0.50   21.50    --  113.00 -94.00  30.00   50
 36  ω     38.00  71.00   0.50   21.50    --  113.00 -61.00 -30.00   66
 37  ω     44.00  74.00   0.50   21.50    --  113.00 -61.00 -90.00   60
 38  ω     47.00  73.00   0.50   21.50    --  113.00 -94.00 -30.00   52
 39  ω     53.00  79.00   0.50   21.50    --  113.00-111.00 -90.00   52
 40  ω     39.00 106.00   0.50   21.50    --  113.00-111.00-150.00  134
 41  ω     39.00  64.00   0.50   21.50    --  113.00-111.00 -60.00   50
 42  ω     34.00 105.00   0.50   21.50    --  113.00 -94.00 -90.00  142
 43  ω     38.00 107.00   0.50   21.50    --  113.00-111.00-180.00  138
 44  ω     33.00  58.00   0.50   21.50    --  113.00 -94.00-150.00   50
 45  ω     34.00  97.00   0.50   21.50    --  113.00 -94.00-120.00  126
 46  ω     16.00  42.00   0.50    7.17    --   38.95-116.00-122.00   52
 47  ω     33.00  76.00   0.50   21.50    --  113.00-111.00  60.00   86
 48  ω     33.00  68.00   0.50   21.50    --  113.00 -94.00 120.00   70
 49  ω     30.00 178.00   0.50   21.50    --  113.00   0.00 120.00  296
 50  ω     55.00  80.00   0.50    7.17    --   38.95-164.00  89.00   50
 51  ω    -20.00  37.00   0.50    7.17    --  -38.95  19.00-120.00  114
 52  ω    -16.00  42.00   0.50    7.17    --  -38.95  19.00 -60.00  116
 53  ω    -38.00   8.00   0.50    7.17    --  -38.95  37.00 -90.00   92
 54  ω    -61.00 -32.00   0.50   21.50    -- -102.00 111.00-120.00   58
 55  ω    -93.00 -25.00   0.50    7.17    --  -38.95 116.00 -34.00  136
 56  ω    -67.00 -32.00   0.50   21.50    -- -102.00  61.00   0.00   70
 57  ω    -90.00 -65.00   0.50   21.50    -- -102.00 116.00 -34.00   50
 58  ω   -108.00 -78.00   0.50   21.50    -- -102.00 111.00   0.00   60
 59  ω   -109.00 -84.00   0.50   21.50    -- -102.00 164.00 113.00   50
 60  ω   -122.00 -91.00   0.50    7.17    --  -38.95 164.00 113.00   62
 61  ω   -108.00 -69.00   0.50   21.50    -- -102.00 111.00-120.00   78
 62  ω   -131.00-106.00   0.50   21.50    -- -102.00 -61.00 -60.00   50
 63  ω   -123.00 -87.00   0.50   21.50    -- -102.00-116.00-122.00   72
 64  ω   -170.00-136.00   0.50   21.50    -- -102.00 -61.00 -60.00   68
 65  ω   -116.00 -60.00   0.50    7.17    --  -38.95-164.00  89.00  112
 66  ω   -126.00-101.00   0.50   21.50    -- -102.00-164.00  89.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0185740000
_diffrn_orient_matrix_UB_12      -0.0178030000
_diffrn_orient_matrix_UB_13      0.0895417000
_diffrn_orient_matrix_UB_21      0.0361571000
_diffrn_orient_matrix_UB_22      0.0884927000
_diffrn_orient_matrix_UB_23      0.0383274000
_diffrn_orient_matrix_UB_31      -0.0995472000
_diffrn_orient_matrix_UB_32      0.0141690000
_diffrn_orient_matrix_UB_33      -0.0178106000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11719
_reflns_number_total             17765
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         17765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1635P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2413
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.63691(3) 0.77105(3) 0.38308(4) 0.05076(15) Uani 1 1 d . . . . .
K1 K 0.61159(6) 0.57498(5) 0.26478(5) 0.0635(2) Uani 1 1 d . . . . .
K2 K 0.17603(5) 1.01814(5) 0.43701(6) 0.0643(2) Uani 1 1 d . . . . .
O1 O 0.52872(15) 0.68377(14) 0.31632(15) 0.0554(5) Uani 1 1 d . . . . .
O2 O 0.69701(15) 0.72441(14) 0.31459(15) 0.0557(5) Uani 1 1 d . . . . .
O3 O 0.22615(18) 0.87988(16) 0.4300(2) 0.0774(8) Uani 1 1 d . . . . .
O4 O 1.00503(16) 1.04723(15) 0.37226(19) 0.0677(7) Uani 1 1 d . . . . .
O5 O 0.2462(3) 1.1547(3) 0.0902(3) 0.1148(13) Uani 1 1 d . . . . .
O6 O 0.5477(3) 1.1413(3) -0.0019(3) 0.1115(13) Uani 1 1 d . . . . .
O7 O 0.4950(3) 0.4384(2) 0.1799(2) 0.0973(10) Uani 1 1 d . . . . .
O8 O 0.6323(3) 0.4894(2) 0.1358(3) 0.0987(10) Uani 1 1 d . . . . .
N1 N 0.70062(18) 0.72785(16) 0.48630(19) 0.0542(6) Uani 1 1 d . . . . .
N2 N 0.55082(18) 0.84666(17) 0.4023(2) 0.0580(7) Uani 1 1 d . . . . .
N3 N 0.71135(17) 0.88357(16) 0.39933(19) 0.0545(6) Uani 1 1 d . . . . .
N4 N 0.5002(2) 1.05017(18) 0.3831(2) 0.0628(7) Uani 1 1 d . . . . .
N5 N 0.64901(19) 1.07448(17) 0.3293(2) 0.0623(7) Uani 1 1 d . . . . .
C1 C 0.5675(2) 0.92308(19) 0.3880(2) 0.0563(7) Uani 1 1 d . . . . .
C2 C 0.6516(2) 0.94110(19) 0.3792(2) 0.0557(7) Uani 1 1 d . . . . .
C3 C 0.4996(2) 0.9675(2) 0.3874(3) 0.0587(8) Uani 1 1 d . . . . .
C4 C 0.6889(2) 1.0059(2) 0.3571(2) 0.0584(8) Uani 1 1 d . . . . .
C5 C 0.4702(2) 0.8436(2) 0.4118(3) 0.0598(8) Uani 1 1 d . . . . .
C6 C 0.4234(2) 0.7834(2) 0.4316(3) 0.0621(8) Uani 1 1 d . . . . .
H6 H 0.447633 0.734940 0.441484 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3417(2) 0.7943(2) 0.4369(3) 0.0642(9) Uani 1 1 d . . . . .
H7 H 0.308841 0.752478 0.448440 0.077 Uiso 1 1 calc R U . . .
C8 C 0.3075(2) 0.8665(2) 0.4254(3) 0.0675(9) Uani 1 1 d . . . . .
C9 C 0.3535(2) 0.9282(2) 0.4082(3) 0.0665(9) Uani 1 1 d . . . . .
H9 H 0.329847 0.977106 0.400812 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4351(2) 0.9176(2) 0.4018(3) 0.0608(8) Uani 1 1 d . . . . .
C11 C 0.1877(3) 0.8241(3) 0.4647(4) 0.0792(12) Uani 1 1 d . . . . .
H11A H 0.235571 0.817795 0.521229 0.119 Uiso 1 1 calc R U . . .
H11B H 0.166174 0.772779 0.426041 0.119 Uiso 1 1 calc R U . . .
H11C H 0.134872 0.843421 0.470586 0.119 Uiso 1 1 calc R U . . .
C12 C 0.7889(2) 0.9151(2) 0.3916(2) 0.0546(7) Uani 1 1 d . . . . .
C13 C 0.8718(2) 0.8860(2) 0.4081(2) 0.0566(7) Uani 1 1 d . . . . .
H13 H 0.880791 0.835464 0.424647 0.068 Uiso 1 1 calc R U . . .
C14 C 0.9412(2) 0.9318(2) 0.4000(2) 0.0595(8) Uani 1 1 d . . . . .
H14 H 0.997822 0.911823 0.410282 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9296(2) 1.0074(2) 0.3768(2) 0.0582(8) Uani 1 1 d . . . . .
C16 C 0.8490(2) 1.0383(2) 0.3605(2) 0.0581(8) Uani 1 1 d . . . . .
H16 H 0.841272 1.089154 0.344478 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7775(2) 0.9916(2) 0.3684(2) 0.0557(7) Uani 1 1 d . . . . .
C18 C 0.9968(3) 1.1258(3) 0.3543(4) 0.0803(12) Uani 1 1 d . . . . .
H18A H 0.986592 1.157983 0.398414 0.120 Uiso 1 1 calc R U . . .
H18B H 0.943959 1.124342 0.297808 0.120 Uiso 1 1 calc R U . . .
H18C H 1.054331 1.149177 0.354247 0.120 Uiso 1 1 calc R U . . .
C19 C 0.4330(3) 1.0758(2) 0.3100(3) 0.0681(10) Uani 1 1 d . . . . .
C20 C 0.4224(3) 1.1561(2) 0.3153(3) 0.0737(11) Uani 1 1 d . . . . .
H20 H 0.456851 1.191814 0.367984 0.088 Uiso 1 1 calc R U . . .
C21 C 0.3598(3) 1.1832(3) 0.2412(4) 0.0814(13) Uani 1 1 d . . . . .
H21 H 0.352158 1.237607 0.244793 0.098 Uiso 1 1 calc R U . . .
C22 C 0.3108(3) 1.1339(3) 0.1659(3) 0.0827(12) Uani 1 1 d . . . . .
C23 C 0.3215(4) 1.0545(3) 0.1610(3) 0.0906(13) Uani 1 1 d . . . . .
H23 H 0.286704 1.019085 0.108099 0.109 Uiso 1 1 calc R U . . .
C24 C 0.3827(3) 1.0262(3) 0.2330(3) 0.0783(11) Uani 1 1 d . . . . .
H24 H 0.389681 0.971626 0.228573 0.094 Uiso 1 1 calc R U . . .
C25 C 0.2262(5) 1.2333(4) 0.0952(5) 0.121(2) Uani 1 1 d . . . . .
H25A H 0.175389 1.239501 0.040131 0.182 Uiso 1 1 calc R U . . .
H25B H 0.281942 1.270418 0.108001 0.182 Uiso 1 1 calc R U . . .
H25C H 0.207302 1.244542 0.140823 0.182 Uiso 1 1 calc R U . . .
C26 C 0.6264(2) 1.0883(2) 0.2450(3) 0.0635(9) Uani 1 1 d . . . . .
C27 C 0.5754(3) 1.1507(3) 0.2166(3) 0.0789(12) Uani 1 1 d . . . . .
H27 H 0.557999 1.182467 0.253697 0.095 Uiso 1 1 calc R U . . .
C28 C 0.5507(3) 1.1653(3) 0.1341(4) 0.0857(14) Uani 1 1 d . . . . .
H28 H 0.514856 1.206581 0.114846 0.103 Uiso 1 1 calc R U . . .
C29 C 0.5764(3) 1.1221(3) 0.0793(3) 0.0873(14) Uani 1 1 d . . . . .
C30 C 0.6279(3) 1.0607(3) 0.1069(3) 0.0811(12) Uani 1 1 d . . . . .
H30 H 0.646335 1.029692 0.070084 0.097 Uiso 1 1 calc R U . . .
C31 C 0.6517(3) 1.0459(3) 0.1898(3) 0.0718(10) Uani 1 1 d . . . . .
H31 H 0.687169 1.004281 0.208824 0.086 Uiso 1 1 calc R U . . .
C32 C 0.5666(4) 1.0921(4) -0.0615(4) 0.109(2) Uani 1 1 d . . . . .
H32A H 0.543317 1.112280 -0.115988 0.164 Uiso 1 1 calc R U . . .
H32B H 0.535480 1.037822 -0.071371 0.164 Uiso 1 1 calc R U . . .
H32C H 0.634114 1.092244 -0.038375 0.164 Uiso 1 1 calc R U . . .
C33 C 0.4530(2) 0.6427(2) 0.3131(2) 0.0552(7) Uani 1 1 d . . . . .
C34 C 0.3626(3) 0.6373(2) 0.2423(3) 0.0656(9) Uani 1 1 d . . . . .
C35 C 0.2888(3) 0.5885(3) 0.2415(3) 0.0736(10) Uani 1 1 d . . . . .
H35 H 0.228892 0.585140 0.194128 0.088 Uiso 1 1 calc R U . . .
C36 C 0.2966(3) 0.5450(3) 0.3044(3) 0.0716(10) Uani 1 1 d . . . . .
C37 C 0.3831(2) 0.5531(2) 0.3743(2) 0.0604(8) Uani 1 1 d . . . . .
H37 H 0.390252 0.524577 0.419390 0.072 Uiso 1 1 calc R U . . .
C38 C 0.4602(2) 0.60145(19) 0.3812(2) 0.0541(7) Uani 1 1 d . . . . .
C39 C 0.3439(3) 0.6836(3) 0.1678(3) 0.0788(11) Uani 1 1 d . . . . .
C40 C 0.3874(4) 0.7695(3) 0.1977(4) 0.113(2) Uani 1 1 d . . . . .
H40A H 0.372913 0.795874 0.147787 0.169 Uiso 1 1 calc R U . . .
H40B H 0.455256 0.772990 0.230697 0.169 Uiso 1 1 calc R U . . .
H40C H 0.362444 0.795505 0.234192 0.169 Uiso 1 1 calc R U . . .
C41 C 0.2394(4) 0.6818(5) 0.1117(5) 0.130(3) Uani 1 1 d . . . . .
H41A H 0.211675 0.705636 0.146876 0.195 Uiso 1 1 calc R U . . .
H41B H 0.209409 0.626802 0.087095 0.195 Uiso 1 1 calc R U . . .
H41C H 0.230121 0.711970 0.065296 0.195 Uiso 1 1 calc R U . . .
C42 C 0.3812(5) 0.6429(5) 0.1112(4) 0.121(2) Uani 1 1 d . . . . .
H42A H 0.447412 0.639642 0.145650 0.181 Uiso 1 1 calc R U . . .
H42B H 0.374070 0.673368 0.065412 0.181 Uiso 1 1 calc R U . . .
H42C H 0.346372 0.589388 0.085680 0.181 Uiso 1 1 calc R U . . .
C43 C 0.2123(3) 0.4921(3) 0.2991(4) 0.0932(14) Uani 1 1 d . . . . .
H43A H 0.155137 0.513740 0.266063 0.140 Uiso 1 1 calc R U . . .
H43B H 0.219520 0.490565 0.357265 0.140 Uiso 1 1 calc R U . . .
H43C H 0.208354 0.438349 0.270748 0.140 Uiso 1 1 calc R U . . .
C44 C 0.5486(2) 0.6131(2) 0.4638(2) 0.0547(7) Uani 1 1 d . . . . .
H44A H 0.537465 0.582869 0.503823 0.066 Uiso 1 1 calc R U . . .
H44B H 0.563546 0.669982 0.489821 0.066 Uiso 1 1 calc R U . . .
C45 C 0.7053(2) 0.64508(18) 0.4657(2) 0.0522(7) Uani 1 1 d . . . . .
C46 C 0.6325(2) 0.58817(19) 0.4555(2) 0.0522(7) Uani 1 1 d . . . . .
C47 C 0.6361(2) 0.5084(2) 0.4350(2) 0.0564(7) Uani 1 1 d . . . . .
H47 H 0.585678 0.470312 0.427322 0.068 Uiso 1 1 calc R U . . .
C48 C 0.7108(2) 0.4821(2) 0.4254(2) 0.0587(7) Uani 1 1 d . . . . .
C49 C 0.7808(2) 0.5405(2) 0.4326(2) 0.0576(7) Uani 1 1 d . . . . .
H49 H 0.831627 0.524583 0.424122 0.069 Uiso 1 1 calc R U . . .
C50 C 0.7788(2) 0.6207(2) 0.4516(2) 0.0553(7) Uani 1 1 d . . . . .
C51 C 0.7186(3) 0.3940(2) 0.4074(3) 0.0690(9) Uani 1 1 d . . . . .
C52 C 0.7161(4) 0.3758(3) 0.3188(3) 0.0857(12) Uani 1 1 d . . . . .
H52A H 0.657263 0.387433 0.274853 0.128 Uiso 1 1 calc R U . . .
H52B H 0.720906 0.319635 0.306435 0.128 Uiso 1 1 calc R U . . .
H52C H 0.768549 0.408646 0.318521 0.128 Uiso 1 1 calc R U . . .
C53 C 0.6367(3) 0.3401(2) 0.4054(4) 0.0804(12) Uani 1 1 d . . . . .
H53A H 0.633853 0.353083 0.459980 0.121 Uiso 1 1 calc R U . . .
H53B H 0.645669 0.284599 0.396949 0.121 Uiso 1 1 calc R U . . .
H53C H 0.578262 0.348326 0.358096 0.121 Uiso 1 1 calc R U . . .
C54 C 0.8088(4) 0.3768(3) 0.4770(4) 0.0928(14) Uani 1 1 d . . . . .
H54A H 0.861680 0.410029 0.477818 0.139 Uiso 1 1 calc R U . . .
H54B H 0.814446 0.320790 0.465347 0.139 Uiso 1 1 calc R U . . .
H54C H 0.808704 0.388558 0.532906 0.139 Uiso 1 1 calc R U . . .
C55 C 0.7486(2) 0.76243(19) 0.5723(2) 0.0542(7) Uani 1 1 d . . . . .
C56 C 0.7351(2) 0.8378(2) 0.6007(2) 0.0585(7) Uani 1 1 d . . . . .
H56 H 0.689388 0.863867 0.561241 0.070 Uiso 1 1 calc R U . . .
C57 C 0.7866(3) 0.8748(2) 0.6845(3) 0.0673(9) Uani 1 1 d . . . . .
H57 H 0.776117 0.926320 0.701072 0.081 Uiso 1 1 calc R U . . .
C58 C 0.8532(3) 0.8397(3) 0.7457(3) 0.0706(9) Uani 1 1 d . . . . .
C59 C 0.8632(3) 0.7633(3) 0.7188(3) 0.0718(10) Uani 1 1 d . . . . .
H59 H 0.906369 0.736549 0.759672 0.086 Uiso 1 1 calc R U . . .
C60 C 0.8128(2) 0.7250(2) 0.6352(2) 0.0606(8) Uani 1 1 d . . . . .
H60 H 0.821522 0.672464 0.619712 0.073 Uiso 1 1 calc R U . . .
C61 C 0.9117(4) 0.8833(3) 0.8359(3) 0.0953(14) Uani 1 1 d . . . . .
H61A H 0.954687 0.849260 0.869782 0.143 Uiso 1 1 calc R U . . .
H61B H 0.947580 0.931690 0.834859 0.143 Uiso 1 1 calc R U . . .
H61C H 0.871092 0.897327 0.862006 0.143 Uiso 1 1 calc R U . . .
C62 C 0.8534(2) 0.6819(2) 0.4536(2) 0.0550(7) Uani 1 1 d . . . . .
H62A H 0.847273 0.734742 0.478294 0.066 Uiso 1 1 calc R U . . .
H62B H 0.915508 0.669446 0.492040 0.066 Uiso 1 1 calc R U . . .
C63 C 0.7708(2) 0.7116(2) 0.3015(2) 0.0568(7) Uani 1 1 d . . . . .
C64 C 0.7734(2) 0.7211(2) 0.2233(2) 0.0632(8) Uani 1 1 d . . . . .
C65 C 0.8500(3) 0.7015(3) 0.2127(3) 0.0709(9) Uani 1 1 d . . . . .
H65 H 0.850812 0.706628 0.159754 0.085 Uiso 1 1 calc R U . . .
C66 C 0.9255(3) 0.6749(3) 0.2751(3) 0.0723(10) Uani 1 1 d . . . . .
C67 C 0.9232(2) 0.6678(2) 0.3518(3) 0.0645(8) Uani 1 1 d . . . . .
H67 H 0.974076 0.649988 0.395687 0.077 Uiso 1 1 calc R U . . .
C68 C 0.8486(2) 0.6859(2) 0.3662(2) 0.0557(7) Uani 1 1 d . . . . .
C69 C 0.6941(3) 0.7526(3) 0.1508(3) 0.0685(9) Uani 1 1 d . . . . .
C70 C 0.6871(3) 0.8366(3) 0.1821(3) 0.0761(10) Uani 1 1 d . . . . .
H70A H 0.668357 0.836689 0.228133 0.114 Uiso 1 1 calc R U . . .
H70B H 0.640464 0.857589 0.134362 0.114 Uiso 1 1 calc R U . . .
H70C H 0.747857 0.869769 0.204001 0.114 Uiso 1 1 calc R U . . .
C71 C 0.6000(3) 0.6998(3) 0.1212(3) 0.0757(10) Uani 1 1 d . . . . .
H71A H 0.604742 0.644999 0.102338 0.113 Uiso 1 1 calc R U . . .
H71B H 0.551287 0.719026 0.073404 0.113 Uiso 1 1 calc R U . . .
H71C H 0.584026 0.701602 0.169104 0.113 Uiso 1 1 calc R U . . .
C72 C 0.7104(4) 0.7528(3) 0.0711(3) 0.0850(12) Uani 1 1 d . . . . .
H72A H 0.658440 0.772425 0.026524 0.128 Uiso 1 1 calc R U . . .
H72B H 0.714387 0.698733 0.049250 0.128 Uiso 1 1 calc R U . . .
H72C H 0.768837 0.787385 0.086514 0.128 Uiso 1 1 calc R U . . .
C73 C 1.0067(3) 0.6530(4) 0.2597(4) 0.0938(14) Uani 1 1 d . . . . .
H73A H 0.985777 0.605205 0.215775 0.141 Uiso 1 1 calc R U . . .
H73B H 1.056541 0.642841 0.313304 0.141 Uiso 1 1 calc R U . . .
H73C H 1.030354 0.696784 0.240013 0.141 Uiso 1 1 calc R U . . .
C74 C 0.4124(4) 0.4279(4) 0.1893(5) 0.118(2) Uani 1 1 d . . . . .
H74A H 0.427089 0.444639 0.249697 0.177 Uiso 1 1 calc R U . . .
H74B H 0.384767 0.371816 0.171236 0.177 Uiso 1 1 calc R U . . .
H74C H 0.367943 0.459936 0.153611 0.177 Uiso 1 1 calc R U . . .
C75 C 0.4838(5) 0.4174(4) 0.0972(4) 0.117(2) Uani 1 1 d . . . . .
H75A H 0.448358 0.455097 0.061453 0.141 Uiso 1 1 calc R U . . .
H75B H 0.446569 0.363895 0.072529 0.141 Uiso 1 1 calc R U . . .
C76 C 0.5733(5) 0.4171(4) 0.0935(4) 0.1045(17) Uani 1 1 d . . . . .
H76A H 0.604248 0.373303 0.120797 0.125 Uiso 1 1 calc R U . . .
H76B H 0.561618 0.407851 0.032738 0.125 Uiso 1 1 calc R U . . .
C77 C 0.7199(4) 0.4909(4) 0.1374(4) 0.1099(18) Uani 1 1 d . . . . .
H77A H 0.758260 0.542263 0.168674 0.165 Uiso 1 1 calc R U . . .
H77B H 0.712306 0.483262 0.078401 0.165 Uiso 1 1 calc R U . . .
H77C H 0.750600 0.448392 0.166203 0.165 Uiso 1 1 calc R U . . .
C78 C 1.0544(4) 0.6301(5) 0.7235(5) 0.1098(19) Uani 1 1 d . . . . .
C79 C 1.1060(4) 0.6950(4) 0.7205(5) 0.1087(18) Uani 1 1 d . . . . .
H79 H 1.104809 0.702140 0.667300 0.130 Uiso 1 1 calc R U . . .
C80 C 1.1614(6) 0.7525(6) 0.7946(8) 0.148(3) Uani 1 1 d . . . . .
H80 H 1.200847 0.795420 0.792285 0.178 Uiso 1 1 calc R U . . .
C81 C 1.1575(8) 0.7455(8) 0.8676(8) 0.177(4) Uani 1 1 d . . . . .
H81 H 1.190307 0.785461 0.917076 0.212 Uiso 1 1 calc R U . . .
C82 C 1.1038(7) 0.6777(8) 0.8703(7) 0.170(4) Uani 1 1 d . . . . .
H82 H 1.102586 0.672087 0.922971 0.205 Uiso 1 1 calc R U . . .
C83 C 1.0530(5) 0.6193(6) 0.7995(5) 0.136(3) Uani 1 1 d . . . . .
H83 H 1.018440 0.573520 0.802949 0.163 Uiso 1 1 calc R U . . .
C84 C 1.0015(4) 0.5657(4) 0.6479(5) 0.119(2) Uani 1 1 d . . . . .
H84A H 0.934424 0.566550 0.626850 0.179 Uiso 1 1 calc R U . . .
H84B H 1.016530 0.514297 0.664966 0.179 Uiso 1 1 calc R U . . .
H84C H 1.018933 0.573952 0.602256 0.179 Uiso 1 1 calc R U . . .
H4 H 0.520(2) 1.0815(19) 0.437(2) 0.032(7) Uiso 1 1 d . . . . .
H5 H 0.598(3) 1.074(2) 0.346(3) 0.069(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 K1 3.6343(10) . ?
V1 O1 2.008(2) . ?
V1 O2 1.988(2) . ?
V1 N1 1.923(3) . ?
V1 N2 2.080(3) . ?
V1 N3 2.109(3) . ?
K1 O1 2.676(2) . ?
K1 O2 2.662(2) . ?
K1 O7 2.695(4) . ?
K1 O8 2.715(4) . ?
K1 C33 3.282(3) . ?
K1 C45 3.197(3) . ?
K1 C46 3.196(3) . ?
K1 C47 3.202(3) . ?
K1 C48 3.252(3) . ?
K1 C49 3.178(3) . ?
K1 C50 3.154(3) . ?
K1 C63 3.118(3) . ?
K2 O3 2.575(3) . ?
K2 O4 2.598(2) 1_455 ?
K2 N3 2.863(3) 2_676 ?
K2 C2 3.149(4) 2_676 ?
K2 C4 3.403(4) 2_676 ?
K2 C11 3.431(4) . ?
K2 C12 2.880(4) 2_676 ?
K2 C13 3.422(4) 2_676 ?
K2 C17 3.192(4) 2_676 ?
K2 C18 3.419(4) 1_455 ?
K2 C56 3.042(3) 2_676 ?
K2 C57 3.189(4) 2_676 ?
O1 C33 1.335(4) . ?
O2 C63 1.336(4) . ?
O3 C8 1.384(4) . ?
O3 C11 1.431(4) . ?
O4 C15 1.384(4) . ?
O4 C18 1.425(4) . ?
O5 C22 1.391(6) . ?
O5 C25 1.416(7) . ?
O6 C29 1.384(6) . ?
O6 C32 1.421(8) . ?
O7 C74 1.413(7) . ?
O7 C75 1.383(7) . ?
O8 C76 1.403(7) . ?
O8 C77 1.399(6) . ?
N1 C45 1.441(4) . ?
N1 C55 1.387(5) . ?
N2 C1 1.391(4) . ?
N2 C5 1.379(4) . ?
N3 C2 1.402(4) . ?
N3 C12 1.390(4) . ?
N4 C3 1.429(4) . ?
N4 C19 1.417(5) . ?
N5 C4 1.422(4) . ?
N5 C26 1.417(5) . ?
C1 C2 1.444(4) . ?
C1 C3 1.381(5) . ?
C2 C4 1.396(4) . ?
C3 C10 1.420(4) . ?
C4 C17 1.400(4) . ?
C5 C6 1.394(5) . ?
C5 C10 1.432(5) . ?
C6 C7 1.387(5) . ?
C7 C8 1.399(5) . ?
C8 C9 1.381(5) . ?
C9 C10 1.392(5) . ?
C12 C13 1.387(4) . ?
C12 C17 1.422(4) . ?
C13 C14 1.383(5) . ?
C14 C15 1.409(5) . ?
C15 C16 1.368(5) . ?
C16 C17 1.416(4) . ?
C19 C20 1.400(5) . ?
C19 C24 1.367(7) . ?
C20 C21 1.413(6) . ?
C21 C22 1.342(7) . ?
C22 C23 1.386(7) . ?
C23 C24 1.392(6) . ?
C26 C27 1.407(5) . ?
C26 C31 1.366(6) . ?
C27 C28 1.386(7) . ?
C28 C29 1.370(8) . ?
C29 C30 1.395(6) . ?
C30 C31 1.397(6) . ?
C33 C34 1.428(5) . ?
C33 C38 1.426(4) . ?
C34 C35 1.392(5) . ?
C34 C39 1.541(5) . ?
C35 C36 1.372(6) . ?
C36 C37 1.378(6) . ?
C36 C43 1.533(5) . ?
C37 C38 1.387(4) . ?
C38 C44 1.499(5) . ?
C39 C40 1.507(7) . ?
C39 C41 1.529(6) . ?
C39 C42 1.506(8) . ?
C44 C46 1.512(4) . ?
C45 C46 1.397(4) . ?
C45 C50 1.397(5) . ?
C46 C47 1.388(5) . ?
C47 C48 1.390(5) . ?
C48 C49 1.399(5) . ?
C48 C51 1.533(5) . ?
C49 C50 1.384(5) . ?
C50 C62 1.518(4) . ?
C51 C52 1.534(6) . ?
C51 C53 1.535(6) . ?
C51 C54 1.514(6) . ?
C55 C56 1.400(5) . ?
C55 C60 1.406(5) . ?
C56 C57 1.371(6) . ?
C57 C58 1.384(6) . ?
C58 C59 1.387(6) . ?
C58 C61 1.503(6) . ?
C59 C60 1.375(6) . ?
C62 C68 1.513(5) . ?
C63 C64 1.422(5) . ?
C63 C68 1.421(5) . ?
C64 C65 1.388(5) . ?
C64 C69 1.548(5) . ?
C65 C66 1.390(6) . ?
C66 C67 1.384(6) . ?
C66 C73 1.515(5) . ?
C67 C68 1.384(5) . ?
C69 C70 1.512(6) . ?
C69 C71 1.540(6) . ?
C69 C72 1.535(6) . ?
C75 C76 1.474(9) . ?
C78 C79 1.356(9) . ?
C78 C83 1.379(10) . ?
C78 C84 1.490(10) . ?
C79 C80 1.415(12) . ?
C80 C81 1.330(14) . ?
C81 C82 1.412(14) . ?
C82 C83 1.380(13) . ?

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 K1 46.33(7) . . ?
O1 V1 N2 91.68(11) . . ?
O1 V1 N3 152.37(10) . . ?
O2 V1 K1 45.80(7) . . ?
O2 V1 O1 87.40(10) . . ?
O2 V1 N2 151.79(11) . . ?
O2 V1 N3 89.85(10) . . ?
N1 V1 K1 87.05(9) . . ?
N1 V1 O1 99.75(10) . . ?
N1 V1 O2 99.52(11) . . ?
N1 V1 N2 108.40(12) . . ?
N1 V1 N3 107.82(11) . . ?
N2 V1 K1 137.75(9) . . ?
N2 V1 N3 78.09(10) . . ?
N3 V1 K1 135.48(8) . . ?
O1 K1 O7 112.32(10) . . ?
O1 K1 O8 149.51(11) . . ?
O1 K1 C33 23.16(7) . . ?
O1 K1 C45 62.92(7) . . ?
O1 K1 C46 61.72(7) . . ?
O1 K1 C47 83.81(8) . . ?
O1 K1 C48 106.05(8) . . ?
O1 K1 C49 107.06(8) . . ?
O1 K1 C50 86.16(8) . . ?
O1 K1 C63 87.46(8) . . ?
O2 K1 O1 62.28(7) . . ?
O2 K1 O7 165.50(11) . . ?
O2 K1 O8 115.61(10) . . ?
O2 K1 C33 85.41(8) . . ?
O2 K1 C45 62.66(8) . . ?
O2 K1 C46 85.31(8) . . ?
O2 K1 C47 106.84(8) . . ?
O2 K1 C48 107.34(8) . . ?
O2 K1 C49 85.51(8) . . ?
O2 K1 C50 62.60(8) . . ?
O2 K1 C63 25.18(8) . . ?
O7 K1 O8 61.38(11) . . ?
O7 K1 C33 90.19(10) . . ?
O7 K1 C45 128.58(10) . . ?
O7 K1 C46 104.22(10) . . ?
O7 K1 C47 85.14(11) . . ?
O7 K1 C48 86.99(11) . . ?
O7 K1 C49 108.96(11) . . ?
O7 K1 C50 131.74(11) . . ?
O7 K1 C63 155.48(11) . . ?
O8 K1 C33 142.16(11) . . ?
O8 K1 C45 146.10(11) . . ?
O8 K1 C46 147.28(11) . . ?
O8 K1 C47 122.92(11) . . ?
O8 K1 C48 103.40(12) . . ?
O8 K1 C49 102.94(12) . . ?
O8 K1 C50 121.09(11) . . ?
O8 K1 C63 94.19(10) . . ?
C45 K1 C33 70.87(8) . . ?
C45 K1 C47 44.20(8) . . ?
C45 K1 C48 51.92(8) . . ?
C46 K1 C33 58.90(8) . . ?
C46 K1 C45 25.25(8) . . ?
C46 K1 C47 25.05(8) . . ?
C46 K1 C48 44.34(8) . . ?
C47 K1 C33 74.31(8) . . ?
C47 K1 C48 24.86(9) . . ?
C48 K1 C33 99.08(9) . . ?
C49 K1 C33 110.13(9) . . ?
C49 K1 C45 44.27(8) . . ?
C49 K1 C46 51.36(8) . . ?
C49 K1 C47 43.68(9) . . ?
C49 K1 C48 25.10(9) . . ?
C50 K1 C33 96.27(9) . . ?
C50 K1 C45 25.41(9) . . ?
C50 K1 C46 44.63(8) . . ?
C50 K1 C47 51.61(9) . . ?
C50 K1 C48 44.76(9) . . ?
C50 K1 C49 25.26(9) . . ?
C63 K1 C33 110.58(9) . . ?
C63 K1 C45 72.63(9) . . ?
C63 K1 C46 97.84(9) . . ?
C63 K1 C47 112.32(9) . . ?
C63 K1 C48 101.81(9) . . ?
C63 K1 C49 76.81(9) . . ?
C63 K1 C50 60.92(9) . . ?
O3 K2 O4 125.56(9) . 1_455 ?
O3 K2 N3 111.90(10) . 2_676 ?
O3 K2 C2 85.83(10) . 2_676 ?
O3 K2 C4 72.91(10) . 2_676 ?
O3 K2 C11 22.25(9) . . ?
O3 K2 C12 112.02(10) . 2_676 ?
O3 K2 C13 127.33(9) . 2_676 ?
O3 K2 C17 86.41(10) . 2_676 ?
O3 K2 C18 145.31(11) . 1_455 ?
O3 K2 C56 123.76(9) . 2_676 ?
O3 K2 C57 114.42(10) . 2_676 ?
O4 K2 N3 111.20(9) 1_455 2_676 ?
O4 K2 C2 134.59(10) 1_455 2_676 ?
O4 K2 C4 126.90(9) 1_455 2_676 ?
O4 K2 C11 111.57(9) 1_455 . ?
O4 K2 C12 92.15(10) 1_455 2_676 ?
O4 K2 C13 68.78(9) 1_455 2_676 ?
O4 K2 C17 102.66(9) 1_455 2_676 ?
O4 K2 C18 22.54(8) 1_455 1_455 ?
O4 K2 C56 98.62(9) 1_455 2_676 ?
O4 K2 C57 88.90(9) 1_455 2_676 ?
N3 K2 C2 26.42(8) 2_676 2_676 ?
N3 K2 C4 42.21(8) 2_676 2_676 ?
N3 K2 C11 107.86(11) 2_676 . ?
N3 K2 C12 28.00(8) 2_676 2_676 ?
N3 K2 C13 46.22(7) 2_676 2_676 ?
N3 K2 C17 44.28(8) 2_676 2_676 ?
N3 K2 C18 100.10(11) 2_676 1_455 ?
N3 K2 C56 74.52(9) 2_676 2_676 ?
N3 K2 C57 99.79(9) 2_676 2_676 ?
C2 K2 C4 24.20(8) 2_676 2_676 ?
C2 K2 C11 85.41(11) 2_676 . ?
C2 K2 C13 65.91(8) 2_676 2_676 ?
C2 K2 C17 41.30(8) 2_676 2_676 ?
C2 K2 C18 126.45(11) 2_676 1_455 ?
C2 K2 C57 108.29(10) 2_676 2_676 ?
C4 K2 C11 65.66(11) 2_676 . ?
C4 K2 C13 63.30(8) 2_676 2_676 ?
C4 K2 C18 130.88(11) 2_676 1_455 ?
C12 K2 C2 42.80(9) 2_676 2_676 ?
C12 K2 C4 41.35(9) 2_676 2_676 ?
C12 K2 C11 97.94(11) 2_676 . ?
C12 K2 C13 23.47(8) 2_676 2_676 ?
C12 K2 C17 26.45(8) 2_676 2_676 ?
C12 K2 C18 89.96(12) 2_676 1_455 ?
C12 K2 C56 97.32(10) 2_676 2_676 ?
C12 K2 C57 121.17(10) 2_676 2_676 ?
C13 K2 C11 107.97(10) 2_676 . ?
C17 K2 C4 24.24(8) 2_676 2_676 ?
C17 K2 C11 71.51(11) 2_676 . ?
C17 K2 C13 42.89(8) 2_676 2_676 ?
C17 K2 C18 109.00(11) 2_676 1_455 ?
C18 K2 C11 134.03(10) 1_455 . ?
C18 K2 C13 67.58(11) 1_455 2_676 ?
C56 K2 C2 85.05(9) 2_676 2_676 ?
C56 K2 C4 109.25(9) 2_676 2_676 ?
C56 K2 C11 145.44(9) 2_676 . ?
C56 K2 C13 98.16(9) 2_676 2_676 ?
C56 K2 C17 118.81(10) 2_676 2_676 ?
C56 K2 C18 76.66(9) 2_676 1_455 ?
C56 K2 C57 25.28(10) 2_676 2_676 ?
C57 K2 C4 132.09(9) 2_676 2_676 ?
C57 K2 C11 135.53(11) 2_676 . ?
C57 K2 C13 116.31(9) 2_676 2_676 ?
C57 K2 C17 144.07(10) 2_676 2_676 ?
C57 K2 C18 70.97(10) 2_676 1_455 ?
V1 O1 K1 100.80(8) . . ?
C33 O1 V1 146.1(2) . . ?
C33 O1 K1 104.8(2) . . ?
V1 O2 K1 101.83(9) . . ?
C63 O2 V1 153.3(2) . . ?
C63 O2 K1 96.86(19) . . ?
C8 O3 K2 123.2(2) . . ?
C8 O3 C11 117.7(3) . . ?
C11 O3 K2 114.8(2) . . ?
C15 O4 K2 127.95(19) . 1_655 ?
C15 O4 C18 116.0(3) . . ?
C18 O4 K2 113.1(2) . 1_655 ?
C22 O5 C25 116.7(5) . . ?
C29 O6 C32 117.7(4) . . ?
C74 O7 K1 116.2(3) . . ?
C75 O7 K1 113.4(3) . . ?
C75 O7 C74 115.3(5) . . ?
C76 O8 K1 118.4(3) . . ?
C77 O8 K1 120.9(3) . . ?
C77 O8 C76 113.2(4) . . ?
C45 N1 V1 110.5(2) . . ?
C55 N1 V1 132.5(2) . . ?
C55 N1 C45 116.7(3) . . ?
C1 N2 V1 113.6(2) . . ?
C5 N2 V1 139.9(2) . . ?
C5 N2 C1 105.5(3) . . ?
V1 N3 K2 123.82(12) . 2_676 ?
C2 N3 V1 111.00(19) . . ?
C2 N3 K2 88.3(2) . 2_676 ?
C12 N3 V1 138.3(2) . . ?
C12 N3 K2 76.69(19) . 2_676 ?
C12 N3 C2 105.0(2) . . ?
C19 N4 C3 120.3(3) . . ?
C26 N5 C4 120.0(3) . . ?
N2 C1 C2 115.3(3) . . ?
C3 C1 N2 111.8(3) . . ?
C3 C1 C2 132.9(3) . . ?
N3 C2 K2 65.32(18) . 2_676 ?
N3 C2 C1 115.0(3) . . ?
C1 C2 K2 109.3(2) . 2_676 ?
C4 C2 K2 88.1(2) . 2_676 ?
C4 C2 N3 111.4(3) . . ?
C4 C2 C1 133.6(3) . . ?
C1 C3 N4 126.4(3) . . ?
C1 C3 C10 106.7(3) . . ?
C10 C3 N4 126.5(3) . . ?
N5 C4 K2 127.1(3) . 2_676 ?
C2 C4 K2 67.7(2) . 2_676 ?
C2 C4 N5 129.0(3) . . ?
C2 C4 C17 106.3(3) . . ?
C17 C4 K2 69.4(2) . 2_676 ?
C17 C4 N5 124.7(3) . . ?
N2 C5 C6 130.8(3) . . ?
N2 C5 C10 110.3(3) . . ?
C6 C5 C10 118.8(3) . . ?
C7 C6 C5 120.2(3) . . ?
C6 C7 C8 120.2(3) . . ?
O3 C8 K2 37.61(16) . . ?
O3 C8 C7 122.1(3) . . ?
C7 C8 K2 158.0(3) . . ?
C9 C8 K2 79.8(2) . . ?
C9 C8 O3 116.7(3) . . ?
C9 C8 C7 121.2(3) . . ?
C8 C9 C10 119.1(3) . . ?
C3 C10 C5 105.7(3) . . ?
C9 C10 C3 133.8(3) . . ?
C9 C10 C5 120.5(3) . . ?
O3 C11 K2 42.94(17) . . ?
N3 C12 K2 75.3(2) . 2_676 ?
N3 C12 C17 109.9(3) . . ?
C13 C12 K2 100.7(2) . 2_676 ?
C13 C12 N3 130.3(3) . . ?
C13 C12 C17 119.6(3) . . ?
C17 C12 K2 89.1(2) . 2_676 ?
C12 C13 K2 55.8(2) . 2_676 ?
C14 C13 K2 110.6(3) . 2_676 ?
C14 C13 C12 119.0(3) . . ?
C13 C14 C15 121.2(3) . . ?
O4 C15 C14 115.2(3) . . ?
C16 C15 O4 123.3(3) . . ?
C16 C15 C14 121.5(3) . . ?
C15 C16 C17 117.6(3) . . ?
C4 C17 K2 86.4(2) . 2_676 ?
C4 C17 C12 107.2(3) . . ?
C4 C17 C16 131.6(3) . . ?
C12 C17 K2 64.4(2) . 2_676 ?
C16 C17 K2 113.3(2) . 2_676 ?
C16 C17 C12 121.2(3) . . ?
O4 C18 K2 44.33(15) . 1_655 ?
C20 C19 N4 118.6(4) . . ?
C24 C19 N4 122.4(4) . . ?
C24 C19 C20 118.9(4) . . ?
C19 C20 C21 119.1(5) . . ?
C22 C21 C20 121.5(4) . . ?
C21 C22 O5 125.7(5) . . ?
C21 C22 C23 119.2(4) . . ?
C23 C22 O5 115.1(5) . . ?
C22 C23 C24 120.5(5) . . ?
C19 C24 C23 120.8(4) . . ?
C27 C26 N5 117.7(4) . . ?
C31 C26 N5 124.5(3) . . ?
C31 C26 C27 117.8(4) . . ?
C28 C27 C26 119.4(5) . . ?
C29 C28 C27 122.2(4) . . ?
O6 C29 C30 123.3(6) . . ?
C28 C29 O6 117.5(4) . . ?
C28 C29 C30 119.1(4) . . ?
C29 C30 C31 118.3(5) . . ?
C26 C31 C30 123.1(4) . . ?
O1 C33 K1 52.03(16) . . ?
O1 C33 C34 122.2(3) . . ?
O1 C33 C38 120.4(3) . . ?
C34 C33 K1 115.3(2) . . ?
C38 C33 K1 101.6(2) . . ?
C38 C33 C34 117.4(3) . . ?
C33 C34 C39 122.6(3) . . ?
C35 C34 C33 118.2(3) . . ?
C35 C34 C39 119.1(3) . . ?
C36 C35 C34 124.5(4) . . ?
C35 C36 C37 117.0(3) . . ?
C35 C36 C43 121.7(4) . . ?
C37 C36 C43 121.2(4) . . ?
C36 C37 C38 122.4(3) . . ?
C33 C38 C44 121.3(3) . . ?
C37 C38 C33 120.3(3) . . ?
C37 C38 C44 118.3(3) . . ?
C40 C39 C34 113.1(4) . . ?
C40 C39 C41 107.1(5) . . ?
C41 C39 C34 111.7(4) . . ?
C42 C39 C34 107.8(4) . . ?
C42 C39 C40 110.1(5) . . ?
C42 C39 C41 106.8(5) . . ?
C38 C44 C46 115.2(3) . . ?
N1 C45 K1 114.95(18) . . ?
C46 C45 K1 77.32(19) . . ?
C46 C45 N1 119.2(3) . . ?
C50 C45 K1 75.5(2) . . ?
C50 C45 N1 121.4(3) . . ?
C50 C45 C46 119.3(3) . . ?
C44 C46 K1 113.60(19) . . ?
C45 C46 K1 77.43(19) . . ?
C45 C46 C44 120.4(3) . . ?
C47 C46 K1 77.73(19) . . ?
C47 C46 C44 119.9(3) . . ?
C47 C46 C45 119.7(3) . . ?
C46 C47 K1 77.22(18) . . ?
C46 C47 C48 122.4(3) . . ?
C48 C47 K1 79.6(2) . . ?
C47 C48 K1 75.55(19) . . ?
C47 C48 C49 116.6(3) . . ?
C47 C48 C51 123.2(3) . . ?
C49 C48 K1 74.47(19) . . ?
C49 C48 C51 120.2(3) . . ?
C51 C48 K1 119.3(2) . . ?
C48 C49 K1 80.4(2) . . ?
C50 C49 K1 76.39(19) . . ?
C50 C49 C48 122.5(3) . . ?
C45 C50 K1 79.05(19) . . ?
C45 C50 C62 120.0(3) . . ?
C49 C50 K1 78.4(2) . . ?
C49 C50 C45 119.5(3) . . ?
C49 C50 C62 120.5(3) . . ?
C62 C50 K1 110.7(2) . . ?
C48 C51 C52 108.6(3) . . ?
C48 C51 C53 111.7(3) . . ?
C52 C51 C53 107.6(4) . . ?
C54 C51 C48 109.2(4) . . ?
C54 C51 C52 110.9(4) . . ?
C54 C51 C53 108.8(4) . . ?
N1 C55 C56 120.8(3) . . ?
N1 C55 C60 122.7(3) . . ?
C56 C55 C60 116.4(3) . . ?
C55 C56 K2 118.5(2) . 2_676 ?
C57 C56 K2 83.4(2) . 2_676 ?
C57 C56 C55 121.3(3) . . ?
C56 C57 K2 71.3(2) . 2_676 ?
C56 C57 C58 122.3(4) . . ?
C58 C57 K2 125.2(3) . 2_676 ?
C57 C58 C59 116.5(4) . . ?
C57 C58 C61 121.1(4) . . ?
C59 C58 C61 122.4(4) . . ?
C60 C59 C58 122.4(4) . . ?
C59 C60 C55 120.9(4) . . ?
C68 C62 C50 113.8(3) . . ?
O2 C63 K1 57.96(16) . . ?
O2 C63 C64 122.0(3) . . ?
O2 C63 C68 119.8(3) . . ?
C64 C63 K1 109.3(2) . . ?
C68 C63 K1 101.2(2) . . ?
C68 C63 C64 118.2(3) . . ?
C63 C64 C69 122.0(3) . . ?
C65 C64 C63 118.4(3) . . ?
C65 C64 C69 119.7(3) . . ?
C64 C65 C66 123.7(4) . . ?
C65 C66 C73 121.6(4) . . ?
C67 C66 C65 117.4(3) . . ?
C67 C66 C73 121.0(4) . . ?
C66 C67 C68 121.8(3) . . ?
C63 C68 C62 120.4(3) . . ?
C67 C68 C62 119.0(3) . . ?
C67 C68 C63 120.6(3) . . ?
C70 C69 C64 110.1(3) . . ?
C70 C69 C71 109.2(3) . . ?
C70 C69 C72 108.1(4) . . ?
C71 C69 C64 110.6(3) . . ?
C72 C69 C64 112.0(3) . . ?
C72 C69 C71 106.6(4) . . ?
C69 C71 K1 111.7(2) . . ?
O7 C75 K1 45.2(2) . . ?
O7 C75 C76 112.8(5) . . ?
C76 C75 K1 82.5(3) . . ?
O8 C76 C75 111.0(5) . . ?
C79 C78 C83 120.3(8) . . ?
C79 C78 C84 122.6(7) . . ?
C83 C78 C84 117.0(7) . . ?
C78 C79 C80 121.8(8) . . ?
C81 C80 C79 119.0(10) . . ?
C80 C81 C82 118.8(12) . . ?
C83 C82 C81 122.6(11) . . ?
C78 C83 C82 117.4(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 O1 C33 K1 -137.8(4) . . . . ?
V1 O1 C33 C34 123.5(4) . . . . ?
V1 O1 C33 C38 -57.2(5) . . . . ?
V1 O2 C63 K1 134.2(5) . . . . ?
V1 O2 C63 C64 -131.9(4) . . . . ?
V1 O2 C63 C68 49.7(6) . . . . ?
V1 N1 C45 K1 0.3(2) . . . . ?
V1 N1 C45 C46 -88.7(3) . . . . ?
V1 N1 C45 C50 88.1(3) . . . . ?
V1 N1 C55 C56 19.0(4) . . . . ?
V1 N1 C55 C60 -160.7(3) . . . . ?
V1 N2 C1 C2 -11.5(4) . . . . ?
V1 N2 C1 C3 170.0(3) . . . . ?
V1 N2 C5 C6 17.1(7) . . . . ?
V1 N2 C5 C10 -165.5(3) . . . . ?
V1 N3 C2 K2 125.79(18) . . . 2_676 ?
V1 N3 C2 C1 25.0(4) . . . . ?
V1 N3 C2 C4 -156.8(3) . . . . ?
V1 N3 C12 K2 -126.5(3) . . . 2_676 ?
V1 N3 C12 C13 -34.7(6) . . . . ?
V1 N3 C12 C17 150.0(3) . . . . ?
K1 O1 C33 C34 -98.6(3) . . . . ?
K1 O1 C33 C38 80.6(3) . . . . ?
K1 O2 C63 C64 93.9(3) . . . . ?
K1 O2 C63 C68 -84.5(3) . . . . ?
K1 O7 C75 C76 51.9(7) . . . . ?
K1 O8 C76 C75 27.1(7) . . . . ?
K1 C33 C34 C35 115.8(4) . . . . ?
K1 C33 C34 C39 -64.6(5) . . . . ?
K1 C33 C38 C37 -121.7(3) . . . . ?
K1 C33 C38 C44 62.5(3) . . . . ?
K1 C45 C46 C44 -110.2(3) . . . . ?
K1 C45 C46 C47 67.8(3) . . . . ?
K1 C45 C50 C49 -69.8(3) . . . . ?
K1 C45 C50 C62 107.7(3) . . . . ?
K1 C46 C47 C48 68.7(3) . . . . ?
K1 C47 C48 C49 64.0(3) . . . . ?
K1 C47 C48 C51 -115.8(3) . . . . ?
K1 C48 C49 C50 67.0(3) . . . . ?
K1 C48 C51 C52 24.7(4) . . . . ?
K1 C48 C51 C53 -93.8(4) . . . . ?
K1 C48 C51 C54 145.7(3) . . . . ?
K1 C49 C50 C45 70.2(3) . . . . ?
K1 C49 C50 C62 -107.3(3) . . . . ?
K1 C50 C62 C68 -19.7(3) . . . . ?
K1 C63 C64 C65 -112.2(3) . . . . ?
K1 C63 C64 C69 68.2(4) . . . . ?
K1 C63 C68 C62 -66.4(3) . . . . ?
K1 C63 C68 C67 116.8(3) . . . . ?
K1 C75 C76 O8 -18.4(5) . . . . ?
K2 O3 C8 C7 168.4(3) . . . . ?
K2 O3 C8 C9 -12.0(6) . . . . ?
K2 O4 C15 C14 -17.1(5) 1_655 . . . ?
K2 O4 C15 C16 162.6(3) 1_655 . . . ?
K2 N3 C2 C1 -100.8(3) 2_676 . . . ?
K2 N3 C2 C4 77.4(3) 2_676 . . . ?
K2 N3 C12 C13 91.7(4) 2_676 . . . ?
K2 N3 C12 C17 -83.6(3) 2_676 . . . ?
K2 C2 C4 N5 -120.4(4) 2_676 . . . ?
K2 C2 C4 C17 58.9(3) 2_676 . . . ?
K2 C4 C17 C12 61.8(2) 2_676 . . . ?
K2 C4 C17 C16 -118.2(5) 2_676 . . . ?
K2 C8 C9 C10 173.4(4) . . . . ?
K2 C12 C13 C14 -96.3(3) 2_676 . . . ?
K2 C12 C17 C4 -77.2(3) 2_676 . . . ?
K2 C12 C17 C16 102.9(3) 2_676 . . . ?
K2 C13 C14 C15 -60.4(4) 2_676 . . . ?
K2 C56 C57 C58 -120.5(4) 2_676 . . . ?
K2 C57 C58 C59 -91.4(4) 2_676 . . . ?
K2 C57 C58 C61 88.0(5) 2_676 . . . ?
O1 C33 C34 C35 175.4(4) . . . . ?
O1 C33 C34 C39 -5.1(6) . . . . ?
O1 C33 C38 C37 -174.2(3) . . . . ?
O1 C33 C38 C44 9.9(5) . . . . ?
O2 C63 C64 C65 -175.8(4) . . . . ?
O2 C63 C64 C69 4.5(6) . . . . ?
O2 C63 C68 C62 -7.1(5) . . . . ?
O2 C63 C68 C67 176.1(3) . . . . ?
O3 C8 C9 C10 -179.3(4) . . . . ?
O4 C15 C16 C17 -179.3(4) . . . . ?
O5 C22 C23 C24 -178.7(5) . . . . ?
O6 C29 C30 C31 -179.0(4) . . . . ?
O7 C75 C76 O8 -52.7(8) . . . . ?
N1 C45 C46 K1 111.7(3) . . . . ?
N1 C45 C46 C44 1.5(4) . . . . ?
N1 C45 C46 C47 179.5(3) . . . . ?
N1 C45 C50 K1 -110.7(3) . . . . ?
N1 C45 C50 C49 179.5(3) . . . . ?
N1 C45 C50 C62 -2.9(5) . . . . ?
N1 C55 C56 K2 -75.5(3) . . . 2_676 ?
N1 C55 C56 C57 -175.6(3) . . . . ?
N1 C55 C60 C59 175.9(3) . . . . ?
N2 C1 C2 K2 -80.4(3) . . . 2_676 ?
N2 C1 C2 N3 -9.4(5) . . . . ?
N2 C1 C2 C4 173.0(4) . . . . ?
N2 C1 C3 N4 173.3(4) . . . . ?
N2 C1 C3 C10 -0.1(5) . . . . ?
N2 C5 C6 C7 -179.4(4) . . . . ?
N2 C5 C10 C3 -1.2(5) . . . . ?
N2 C5 C10 C9 179.5(4) . . . . ?
N3 C2 C4 K2 -62.5(3) . . . 2_676 ?
N3 C2 C4 N5 177.1(4) . . . . ?
N3 C2 C4 C17 -3.6(5) . . . . ?
N3 C12 C13 K2 -79.8(4) . . . 2_676 ?
N3 C12 C13 C14 -176.1(4) . . . . ?
N3 C12 C17 K2 74.0(3) . . . 2_676 ?
N3 C12 C17 C4 -3.2(4) . . . . ?
N3 C12 C17 C16 176.9(3) . . . . ?
N4 C3 C10 C5 -172.6(4) . . . . ?
N4 C3 C10 C9 6.5(8) . . . . ?
N4 C19 C20 C21 176.1(3) . . . . ?
N4 C19 C24 C23 -176.0(4) . . . . ?
N5 C4 C17 K2 121.6(4) . . . 2_676 ?
N5 C4 C17 C12 -176.6(4) . . . . ?
N5 C4 C17 C16 3.3(7) . . . . ?
N5 C26 C27 C28 -179.0(4) . . . . ?
N5 C26 C31 C30 179.7(4) . . . . ?
C1 N2 C5 C6 -176.2(4) . . . . ?
C1 N2 C5 C10 1.1(4) . . . . ?
C1 C2 C4 K2 115.1(5) . . . 2_676 ?
C1 C2 C4 N5 -5.3(8) . . . . ?
C1 C2 C4 C17 174.1(4) . . . . ?
C1 C3 C10 C5 0.8(4) . . . . ?
C1 C3 C10 C9 179.9(5) . . . . ?
C2 N3 C12 K2 84.5(2) . . . 2_676 ?
C2 N3 C12 C13 176.3(4) . . . . ?
C2 N3 C12 C17 1.0(4) . . . . ?
C2 C1 C3 N4 -4.8(7) . . . . ?
C2 C1 C3 C10 -178.2(4) . . . . ?
C2 C4 C17 K2 -57.8(3) . . . 2_676 ?
C2 C4 C17 C12 4.0(4) . . . . ?
C2 C4 C17 C16 -176.1(4) . . . . ?
C3 N4 C19 C20 166.3(3) . . . . ?
C3 N4 C19 C24 -18.2(5) . . . . ?
C3 C1 C2 K2 97.7(4) . . . 2_676 ?
C3 C1 C2 N3 168.7(4) . . . . ?
C3 C1 C2 C4 -8.9(8) . . . . ?
C4 N5 C26 C27 171.3(3) . . . . ?
C4 N5 C26 C31 -9.5(5) . . . . ?
C5 N2 C1 C2 177.8(3) . . . . ?
C5 N2 C1 C3 -0.6(4) . . . . ?
C5 C6 C7 C8 -2.2(7) . . . . ?
C6 C5 C10 C3 176.5(4) . . . . ?
C6 C5 C10 C9 -2.8(6) . . . . ?
C6 C7 C8 K2 -161.0(6) . . . . ?
C6 C7 C8 O3 179.9(4) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C8 O3 C11 K2 157.5(5) . . . . ?
C8 C9 C10 C3 -178.2(5) . . . . ?
C8 C9 C10 C5 0.9(7) . . . . ?
C10 C5 C6 C7 3.4(6) . . . . ?
C11 O3 C8 K2 -155.5(6) . . . . ?
C11 O3 C8 C7 12.9(7) . . . . ?
C11 O3 C8 C9 -167.5(4) . . . . ?
C12 N3 C2 K2 -75.7(2) . . . 2_676 ?
C12 N3 C2 C1 -176.5(3) . . . . ?
C12 N3 C2 C4 1.6(4) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
C13 C12 C17 K2 -101.9(3) . . . 2_676 ?
C13 C12 C17 C4 -179.0(3) . . . . ?
C13 C12 C17 C16 1.0(6) . . . . ?
C13 C14 C15 O4 179.1(4) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 O4 C18 K2 162.1(4) . . . 1_655 ?
C15 C16 C17 K2 72.6(4) . . . 2_676 ?
C15 C16 C17 C4 179.4(4) . . . . ?
C15 C16 C17 C12 -0.6(6) . . . . ?
C17 C12 C13 K2 95.1(4) . . . 2_676 ?
C17 C12 C13 C14 -1.2(6) . . . . ?
C18 O4 C15 C14 -176.1(4) . . . . ?
C18 O4 C15 C16 3.6(6) . . . . ?
C19 N4 C3 C1 113.8(4) . . . . ?
C19 N4 C3 C10 -74.1(5) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C20 C19 C24 C23 -0.4(6) . . . . ?
C20 C21 C22 O5 178.5(4) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
C22 C23 C24 C19 0.5(8) . . . . ?
C24 C19 C20 C21 0.4(5) . . . . ?
C25 O5 C22 C21 -4.6(8) . . . . ?
C25 O5 C22 C23 173.5(5) . . . . ?
C26 N5 C4 K2 155.5(2) . . . 2_676 ?
C26 N5 C4 C2 -114.5(4) . . . . ?
C26 N5 C4 C17 66.2(5) . . . . ?
C26 C27 C28 C29 -1.7(7) . . . . ?
C27 C26 C31 C30 -1.2(6) . . . . ?
C27 C28 C29 O6 179.7(4) . . . . ?
C27 C28 C29 C30 0.9(7) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C29 C30 C31 C26 0.5(7) . . . . ?
C31 C26 C27 C28 1.7(6) . . . . ?
C32 O6 C29 C28 -174.3(5) . . . . ?
C32 O6 C29 C30 4.4(7) . . . . ?
C33 C34 C35 C36 0.1(7) . . . . ?
C33 C34 C39 C40 -46.3(6) . . . . ?
C33 C34 C39 C41 -167.3(5) . . . . ?
C33 C34 C39 C42 75.6(6) . . . . ?
C33 C38 C44 C46 -62.9(4) . . . . ?
C34 C33 C38 C37 5.1(5) . . . . ?
C34 C33 C38 C44 -170.8(3) . . . . ?
C34 C35 C36 C37 2.6(7) . . . . ?
C34 C35 C36 C43 -179.8(5) . . . . ?
C35 C34 C39 C40 133.2(5) . . . . ?
C35 C34 C39 C41 12.3(7) . . . . ?
C35 C34 C39 C42 -104.8(5) . . . . ?
C35 C36 C37 C38 -1.4(6) . . . . ?
C36 C37 C38 C33 -2.5(6) . . . . ?
C36 C37 C38 C44 173.5(4) . . . . ?
C37 C38 C44 C46 121.1(3) . . . . ?
C38 C33 C34 C35 -3.9(6) . . . . ?
C38 C33 C34 C39 175.7(4) . . . . ?
C38 C44 C46 K1 19.4(3) . . . . ?
C38 C44 C46 C45 108.4(3) . . . . ?
C38 C44 C46 C47 -69.6(4) . . . . ?
C39 C34 C35 C36 -179.5(5) . . . . ?
C43 C36 C37 C38 -179.0(4) . . . . ?
C44 C46 C47 K1 110.3(3) . . . . ?
C44 C46 C47 C48 179.0(3) . . . . ?
C45 N1 C55 C56 -168.6(3) . . . . ?
C45 N1 C55 C60 11.7(4) . . . . ?
C45 C46 C47 K1 -67.7(3) . . . . ?
C45 C46 C47 C48 1.0(5) . . . . ?
C45 C50 C62 C68 -108.8(4) . . . . ?
C46 C45 C50 K1 66.2(3) . . . . ?
C46 C45 C50 C49 -3.6(5) . . . . ?
C46 C45 C50 C62 173.9(3) . . . . ?
C46 C47 C48 K1 -67.5(3) . . . . ?
C46 C47 C48 C49 -3.5(5) . . . . ?
C46 C47 C48 C51 176.7(3) . . . . ?
C47 C48 C49 K1 -64.6(3) . . . . ?
C47 C48 C49 C50 2.4(5) . . . . ?
C47 C48 C51 C52 116.1(4) . . . . ?
C47 C48 C51 C53 -2.4(6) . . . . ?
C47 C48 C51 C54 -122.8(4) . . . . ?
C48 C49 C50 K1 -69.1(3) . . . . ?
C48 C49 C50 C45 1.1(5) . . . . ?
C48 C49 C50 C62 -176.4(3) . . . . ?
C49 C48 C51 C52 -63.7(5) . . . . ?
C49 C48 C51 C53 177.8(4) . . . . ?
C49 C48 C51 C54 57.4(5) . . . . ?
C49 C50 C62 C68 68.7(4) . . . . ?
C50 C45 C46 K1 -65.2(3) . . . . ?
C50 C45 C46 C44 -175.4(3) . . . . ?
C50 C45 C46 C47 2.6(5) . . . . ?
C50 C62 C68 C63 65.6(4) . . . . ?
C50 C62 C68 C67 -117.5(3) . . . . ?
C51 C48 C49 K1 115.2(3) . . . . ?
C51 C48 C49 C50 -177.8(3) . . . . ?
C55 N1 C45 K1 -173.7(2) . . . . ?
C55 N1 C45 C46 97.3(3) . . . . ?
C55 N1 C45 C50 -85.9(4) . . . . ?
C55 C56 C57 K2 119.4(3) . . . 2_676 ?
C55 C56 C57 C58 -1.1(5) . . . . ?
C56 C55 C60 C59 -3.8(5) . . . . ?
C56 C57 C58 C59 -2.4(6) . . . . ?
C56 C57 C58 C61 177.0(4) . . . . ?
C57 C58 C59 C60 2.6(6) . . . . ?
C58 C59 C60 C55 0.5(6) . . . . ?
C60 C55 C56 K2 104.3(3) . . . 2_676 ?
C60 C55 C56 C57 4.1(5) . . . . ?
C61 C58 C59 C60 -176.7(4) . . . . ?
C63 C64 C65 C66 -1.5(6) . . . . ?
C63 C64 C69 C70 62.9(5) . . . . ?
C63 C64 C69 C71 -57.8(5) . . . . ?
C63 C64 C69 C72 -176.7(4) . . . . ?
C64 C63 C68 C62 174.5(3) . . . . ?
C64 C63 C68 C67 -2.4(5) . . . . ?
C64 C65 C66 C67 0.0(7) . . . . ?
C64 C65 C66 C73 179.0(5) . . . . ?
C64 C69 C71 K1 14.4(4) . . . . ?
C65 C64 C69 C70 -116.7(4) . . . . ?
C65 C64 C69 C71 122.5(4) . . . . ?
C65 C64 C69 C72 3.7(6) . . . . ?
C65 C66 C67 C68 0.4(6) . . . . ?
C66 C67 C68 C62 -176.1(4) . . . . ?
C66 C67 C68 C63 0.9(6) . . . . ?
C68 C63 C64 C65 2.7(5) . . . . ?
C68 C63 C64 C69 -177.0(3) . . . . ?
C69 C64 C65 C66 178.2(4) . . . . ?
C70 C69 C71 K1 -107.0(3) . . . . ?
C72 C69 C71 K1 136.4(3) . . . . ?
C73 C66 C67 C68 -178.6(4) . . . . ?
C74 O7 C75 K1 137.5(6) . . . . ?
C74 O7 C75 C76 -170.6(6) . . . . ?
C77 O8 C76 C75 177.4(6) . . . . ?
C78 C79 C80 C81 -5.0(11) . . . . ?
C79 C78 C83 C82 1.6(11) . . . . ?
C79 C80 C81 C82 4.9(14) . . . . ?
C80 C81 C82 C83 -1.8(17) . . . . ?
C81 C82 C83 C78 -1.5(15) . . . . ?
C83 C78 C79 C80 1.6(9) . . . . ?
C84 C78 C79 C80 -175.0(6) . . . . ?
C84 C78 C83 C82 178.3(7) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.002 0.000 703 135 ' '
2 0.356 0.364 0.338 15 0 ' '
3 0.643 0.636 0.662 16 0 ' '

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains two toluene molecules and one hexane 
molecule which have been treatedas a diffuse contribution to 
the overall scattering without specific atom positions by 
SQUEEZE/PLATON.
;




####################################################################### 
# 
# 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_(v_ono_k)2_3ncar_sq
_database_code_depnum_ccdc_archive 'CCDC 2075717'
loop_
_audit_author_name
_audit_author_address
'Yutaka Ishida'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-04-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;

_audit_creation_date             2020-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_formula_moiety         'C113 H137 K N5 O6 V2, C16 H40 K O8, C6 H14'
_chemical_formula_sum            'C135 H191 K2 N5 O14 V2'
_chemical_formula_weight         2288.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   16.6092(6)
_cell_length_b                   17.7479(6)
_cell_length_c                   22.6639(7)
_cell_angle_alpha                78.203(3)
_cell_angle_beta                 88.731(3)
_cell_angle_gamma                83.903(3)
_cell_volume                     6502.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12594
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      30.1560
_cell_measurement_theta_min      1.6650
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.1362
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67077
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      123.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.1429
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.50    8.00    --  -25.00  45.00   0.00  360
  2  ω   -115.00  65.00   0.50    8.00    --  -25.00  45.00  90.00  360
  3  ω   -115.00  65.00   0.50    8.00    --  -25.00  45.00 180.00  360
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0051602000
_diffrn_orient_matrix_UB_12      0.0358995000
_diffrn_orient_matrix_UB_13      -0.0194791000
_diffrn_orient_matrix_UB_21      -0.0106199000
_diffrn_orient_matrix_UB_22      0.0195214000
_diffrn_orient_matrix_UB_23      0.0238648000
_diffrn_orient_matrix_UB_31      0.0412934000
_diffrn_orient_matrix_UB_32      -0.0039022000
_diffrn_orient_matrix_UB_33      0.0085573000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15337
_reflns_number_total             29676
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1408
_refine_ls_number_reflns         29676
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1004P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2236
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.63657(4) 0.36697(3) 0.27147(3) 0.02710(16) Uani 1 1 d . . . . .
V2 V 0.28517(4) 0.14061(3) 0.25539(3) 0.02765(16) Uani 1 1 d . . . . .
C1 C 0.4308(2) 0.3076(2) 0.22693(16) 0.0301(8) Uani 1 1 d . . . . .
N1 N 0.40322(18) 0.36795(18) 0.18517(14) 0.0339(7) Uani 1 1 d . . . . .
C2 C 0.4887(2) 0.2796(2) 0.27239(15) 0.0260(8) Uani 1 1 d . . . . .
N2 N 0.55563(17) 0.29016(16) 0.30269(12) 0.0276(7) Uani 1 1 d . . . . .
C3 C 0.4290(2) 0.2331(2) 0.26508(15) 0.0258(8) Uani 1 1 d . . . . .
N3 N 0.39233(17) 0.16763(16) 0.28357(12) 0.0262(7) Uani 1 1 d . . . . .
C4 C 0.3436(2) 0.3648(2) 0.14162(16) 0.0351(9) Uani 1 1 d . . . . .
C5 C 0.3568(3) 0.3139(2) 0.10100(17) 0.0418(10) Uani 1 1 d . . . . .
C6 C 0.3032(3) 0.3221(3) 0.05248(18) 0.0507(12) Uani 1 1 d . . . . .
H6 H 0.312471 0.288389 0.024835 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2387(3) 0.3767(3) 0.0441(2) 0.0575(13) Uani 1 1 d . . . . .
H7 H 0.203559 0.381254 0.010734 0.069 Uiso 1 1 calc R U . . .
C8 C 0.2243(3) 0.4258(3) 0.0842(2) 0.0545(12) Uani 1 1 d . . . . .
H8 H 0.179106 0.464124 0.078225 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2754(2) 0.4195(2) 0.13342(18) 0.0402(10) Uani 1 1 d . . . . .
C10 C 0.4281(3) 0.2542(3) 0.10782(19) 0.0513(12) Uani 1 1 d . . . . .
H10A H 0.477249 0.278321 0.112814 0.077 Uiso 1 1 calc R U . . .
H10B H 0.433356 0.231470 0.071813 0.077 Uiso 1 1 calc R U . . .
H10C H 0.420560 0.213577 0.143320 0.077 Uiso 1 1 calc R U . . .
C11 C 0.2544(3) 0.4727(3) 0.17759(19) 0.0503(11) Uani 1 1 d . . . . .
H11A H 0.201165 0.463390 0.195456 0.075 Uiso 1 1 calc R U . . .
H11B H 0.253142 0.526713 0.156269 0.075 Uiso 1 1 calc R U . . .
H11C H 0.295351 0.462169 0.209503 0.075 Uiso 1 1 calc R U . . .
C12 C 0.5645(2) 0.2418(2) 0.36283(15) 0.0282(8) Uani 1 1 d . . . . .
C13 C 0.6278(2) 0.1828(2) 0.37592(16) 0.0300(8) Uani 1 1 d . . . . .
C14 C 0.6356(2) 0.1394(2) 0.43498(17) 0.0363(9) Uani 1 1 d . . . . .
H14 H 0.678622 0.099140 0.444371 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5819(2) 0.1539(2) 0.47978(17) 0.0367(9) Uani 1 1 d . . . . .
H15 H 0.587927 0.123892 0.519539 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5196(2) 0.2124(2) 0.46621(17) 0.0362(9) Uani 1 1 d . . . . .
H16 H 0.482136 0.221862 0.496819 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5104(2) 0.2581(2) 0.40825(16) 0.0303(8) Uani 1 1 d . . . . .
C18 C 0.6884(2) 0.1634(2) 0.32917(17) 0.0373(9) Uani 1 1 d . . . . .
H18A H 0.670936 0.192502 0.289194 0.056 Uiso 1 1 calc R U . . .
H18B H 0.692076 0.107816 0.329629 0.056 Uiso 1 1 calc R U . . .
H18C H 0.741610 0.177329 0.338378 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4462(2) 0.3265(2) 0.39644(18) 0.0387(10) Uani 1 1 d . . . . .
H19A H 0.472179 0.374533 0.385939 0.058 Uiso 1 1 calc R U . . .
H19B H 0.413101 0.327056 0.432716 0.058 Uiso 1 1 calc R U . . .
H19C H 0.411693 0.322183 0.363019 0.058 Uiso 1 1 calc R U . . .
C20 C 0.4403(2) 0.1073(2) 0.32575(15) 0.0274(8) Uani 1 1 d . . . . .
C21 C 0.5082(2) 0.0657(2) 0.30587(16) 0.0296(8) Uani 1 1 d . . . . .
C22 C 0.5511(2) 0.0076(2) 0.34697(17) 0.0349(9) Uani 1 1 d . . . . .
H22 H 0.598473 -0.019242 0.333886 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5270(2) -0.0127(2) 0.40658(17) 0.0345(9) Uani 1 1 d . . . . .
H23 H 0.556167 -0.053962 0.433708 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4600(2) 0.0282(2) 0.42544(17) 0.0347(9) Uani 1 1 d . . . . .
H24 H 0.443083 0.014629 0.466209 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4159(2) 0.0890(2) 0.38688(16) 0.0303(8) Uani 1 1 d . . . . .
C26 C 0.5353(3) 0.0823(2) 0.24149(17) 0.0425(10) Uani 1 1 d . . . . .
H26A H 0.517365 0.043679 0.220747 0.064 Uiso 1 1 calc R U . . .
H26B H 0.594451 0.080104 0.239911 0.064 Uiso 1 1 calc R U . . .
H26C H 0.511664 0.134013 0.221664 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3463(2) 0.1346(2) 0.41086(16) 0.0371(9) Uani 1 1 d . . . . .
H27A H 0.359203 0.187675 0.408611 0.056 Uiso 1 1 calc R U . . .
H27B H 0.336171 0.110533 0.452912 0.056 Uiso 1 1 calc R U . . .
H27C H 0.297830 0.135295 0.386742 0.056 Uiso 1 1 calc R U . . .
N4 N 0.69596(17) 0.33668(17) 0.20546(13) 0.0288(7) Uani 1 1 d . . . . .
O1 O 0.57048(15) 0.46125(14) 0.23998(11) 0.0331(6) Uani 1 1 d . . . . .
O2 O 0.70791(14) 0.36471(14) 0.33658(10) 0.0314(6) Uani 1 1 d . . . . .
C28 C 0.7550(2) 0.3924(2) 0.19296(15) 0.0290(8) Uani 1 1 d . . . . .
C29 C 0.7361(2) 0.4615(2) 0.15031(16) 0.0311(8) Uani 1 1 d . . . . .
C30 C 0.7968(2) 0.5100(2) 0.13357(16) 0.0338(9) Uani 1 1 d . . . . .
H30 H 0.784564 0.556391 0.104420 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8747(2) 0.4937(2) 0.15768(17) 0.0348(9) Uani 1 1 d . . . . .
C32 C 0.8888(2) 0.4280(2) 0.20425(16) 0.0312(8) Uani 1 1 d . . . . .
H32 H 0.939757 0.417824 0.224060 0.037 Uiso 1 1 calc R U . . .
C33 C 0.8302(2) 0.3772(2) 0.22220(15) 0.0294(8) Uani 1 1 d . . . . .
C34 C 0.9426(3) 0.5437(2) 0.13163(18) 0.0428(10) Uani 1 1 d . U . . .
C35 C 0.9096(3) 0.6297(3) 0.1159(2) 0.0617(13) Uani 1 1 d . U . . .
H35A H 0.867026 0.637168 0.085344 0.093 Uiso 1 1 calc R U . . .
H35B H 0.953620 0.660797 0.100003 0.093 Uiso 1 1 calc R U . . .
H35C H 0.887187 0.645997 0.152169 0.093 Uiso 1 1 calc R U . . .
C36 C 0.9707(3) 0.5191(3) 0.0725(2) 0.0747(15) Uani 1 1 d . U . . .
H36A H 0.994206 0.465004 0.081326 0.112 Uiso 1 1 calc R U . . .
H36B H 1.011505 0.552063 0.053107 0.112 Uiso 1 1 calc R U . . .
H36C H 0.924251 0.524698 0.045472 0.112 Uiso 1 1 calc R U . . .
C37 C 1.0130(3) 0.5351(3) 0.1734(2) 0.0799(17) Uani 1 1 d . U . . .
H37A H 0.995263 0.553394 0.209981 0.120 Uiso 1 1 calc R U . . .
H37B H 1.055255 0.565813 0.153387 0.120 Uiso 1 1 calc R U . . .
H37C H 1.034633 0.480515 0.184026 0.120 Uiso 1 1 calc R U . . .
C38 C 0.7008(2) 0.2820(2) 0.16802(15) 0.0297(8) Uani 1 1 d . . . . .
C39 C 0.6361(2) 0.2391(2) 0.16474(17) 0.0403(10) Uani 1 1 d . . . . .
H39 H 0.588126 0.247695 0.187118 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6412(3) 0.1834(2) 0.12862(17) 0.0473(11) Uani 1 1 d . . . . .
H40 H 0.596544 0.154525 0.127488 0.057 Uiso 1 1 calc R U . . .
C41 C 0.7077(3) 0.1694(2) 0.09530(17) 0.0425(10) Uani 1 1 d . . . . .
C42 C 0.7721(3) 0.2136(2) 0.09660(17) 0.0427(10) Uani 1 1 d . . . . .
H42 H 0.818741 0.205453 0.072789 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7694(2) 0.2697(2) 0.13224(16) 0.0338(9) Uani 1 1 d . . . . .
H43 H 0.813789 0.299338 0.132258 0.041 Uiso 1 1 calc R U . . .
C44 C 0.7139(3) 0.1071(3) 0.0575(2) 0.0607(13) Uani 1 1 d . . . . .
H44A H 0.755808 0.065660 0.074361 0.091 Uiso 1 1 calc R U . . .
H44B H 0.728037 0.129808 0.015942 0.091 Uiso 1 1 calc R U . . .
H44C H 0.661722 0.085822 0.057941 0.091 Uiso 1 1 calc R U . . .
C45 C 0.6521(2) 0.4825(2) 0.12370(16) 0.0338(9) Uani 1 1 d . . . . .
H45A H 0.621561 0.436569 0.132656 0.041 Uiso 1 1 calc R U . . .
H45B H 0.656176 0.498783 0.079366 0.041 Uiso 1 1 calc R U . . .
C46 C 0.8473(2) 0.3042(2) 0.27098(15) 0.0314(8) Uani 1 1 d . . . . .
H46A H 0.899895 0.276956 0.262076 0.038 Uiso 1 1 calc R U . . .
H46B H 0.804986 0.269533 0.269047 0.038 Uiso 1 1 calc R U . . .
C47 C 0.5694(2) 0.5333(2) 0.20675(17) 0.0326(9) Uani 1 1 d . . . . .
C48 C 0.5235(2) 0.5959(2) 0.22750(17) 0.0359(9) Uani 1 1 d . . . . .
C49 C 0.5216(3) 0.6694(2) 0.19013(19) 0.0455(11) Uani 1 1 d . . . . .
H49 H 0.492075 0.711490 0.203738 0.055 Uiso 1 1 calc R U . . .
C50 C 0.5601(3) 0.6851(3) 0.1342(2) 0.0530(12) Uani 1 1 d . . . . .
C51 C 0.6016(2) 0.6222(2) 0.11453(18) 0.0417(10) Uani 1 1 d . . . . .
H51 H 0.626917 0.630449 0.076085 0.050 Uiso 1 1 calc R U . . .
C52 C 0.6068(2) 0.5479(2) 0.14942(16) 0.0335(9) Uani 1 1 d . . . . .
C53 C 0.4758(2) 0.5837(2) 0.28677(17) 0.0369(9) Uani 1 1 d . . . . .
C54 C 0.5329(2) 0.5470(2) 0.33988(17) 0.0404(10) Uani 1 1 d . . . . .
H54A H 0.556329 0.495694 0.334776 0.061 Uiso 1 1 calc R U . . .
H54B H 0.502377 0.542081 0.377734 0.061 Uiso 1 1 calc R U . . .
H54C H 0.576414 0.579968 0.340926 0.061 Uiso 1 1 calc R U . . .
C55 C 0.4082(2) 0.5306(3) 0.28374(19) 0.0452(11) Uani 1 1 d . . . . .
H55A H 0.369345 0.556118 0.252180 0.068 Uiso 1 1 calc R U . . .
H55B H 0.380340 0.520468 0.322671 0.068 Uiso 1 1 calc R U . . .
H55C H 0.432402 0.481494 0.274444 0.068 Uiso 1 1 calc R U . . .
C56 C 0.4342(3) 0.6593(2) 0.3009(2) 0.0480(11) Uani 1 1 d . . . . .
H56A H 0.474851 0.695004 0.302490 0.072 Uiso 1 1 calc R U . . .
H56B H 0.406621 0.648309 0.339953 0.072 Uiso 1 1 calc R U . . .
H56C H 0.394507 0.682878 0.269393 0.072 Uiso 1 1 calc R U . . .
C57 C 0.5570(4) 0.7666(3) 0.0963(2) 0.0771(17) Uani 1 1 d . . . . .
H57A H 0.514142 0.774095 0.065981 0.116 Uiso 1 1 calc R U . . .
H57B H 0.609169 0.774148 0.076178 0.116 Uiso 1 1 calc R U . . .
H57C H 0.545493 0.804262 0.122393 0.116 Uiso 1 1 calc R U . . .
C58 C 0.7817(2) 0.3468(2) 0.36475(16) 0.0290(8) Uani 1 1 d . . . . .
C59 C 0.8500(2) 0.31864(19) 0.33505(16) 0.0286(8) Uani 1 1 d . . . . .
C60 C 0.9248(2) 0.3033(2) 0.36378(17) 0.0349(9) Uani 1 1 d . . . . .
H60 H 0.970331 0.284276 0.343061 0.042 Uiso 1 1 calc R U . . .
C61 C 0.9351(2) 0.3151(2) 0.42214(17) 0.0363(9) Uani 1 1 d . . . . .
C62 C 0.8669(2) 0.3417(2) 0.45066(17) 0.0345(9) Uani 1 1 d . . . . .
H62 H 0.872801 0.349082 0.490629 0.041 Uiso 1 1 calc R U . . .
C63 C 0.7893(2) 0.3588(2) 0.42484(16) 0.0297(8) Uani 1 1 d . . . . .
C64 C 0.7194(2) 0.3923(2) 0.46027(16) 0.0351(9) Uani 1 1 d . . . . .
C65 C 0.7429(3) 0.3958(2) 0.52561(17) 0.0423(10) Uani 1 1 d . . . . .
H65A H 0.760398 0.343447 0.547930 0.063 Uiso 1 1 calc R U . . .
H65B H 0.695907 0.417673 0.545735 0.063 Uiso 1 1 calc R U . . .
H65C H 0.787188 0.428433 0.524349 0.063 Uiso 1 1 calc R U . . .
C66 C 0.6478(2) 0.3433(3) 0.46491(18) 0.0441(11) Uani 1 1 d . . . . .
H66A H 0.624061 0.348689 0.424875 0.066 Uiso 1 1 calc R U . . .
H66B H 0.606793 0.361206 0.492138 0.066 Uiso 1 1 calc R U . . .
H66C H 0.666810 0.288896 0.480685 0.066 Uiso 1 1 calc R U . . .
C67 C 0.6922(2) 0.4755(2) 0.42813(17) 0.0398(10) Uani 1 1 d . . . . .
H67A H 0.737670 0.506977 0.425893 0.060 Uiso 1 1 calc R U . . .
H67B H 0.647596 0.497234 0.450653 0.060 Uiso 1 1 calc R U . . .
H67C H 0.673903 0.475645 0.387298 0.060 Uiso 1 1 calc R U . . .
C68 C 1.0180(2) 0.2991(3) 0.4519(2) 0.0530(12) Uani 1 1 d . . . . .
H68A H 1.034087 0.243187 0.461009 0.079 Uiso 1 1 calc R U . . .
H68B H 1.015728 0.318793 0.489305 0.079 Uiso 1 1 calc R U . . .
H68C H 1.057709 0.324970 0.424490 0.079 Uiso 1 1 calc R U . . .
N5 N 0.20580(18) 0.22576(17) 0.26297(13) 0.0304(7) Uani 1 1 d . . . . .
O3 O 0.30477(15) 0.12095(14) 0.17708(11) 0.0332(6) Uani 1 1 d . . . . .
O4 O 0.25587(15) 0.05332(14) 0.31176(11) 0.0314(6) Uani 1 1 d . . . . .
C69 C 0.1363(2) 0.1887(2) 0.25251(16) 0.0282(8) Uani 1 1 d . . . . .
C70 C 0.1160(2) 0.1847(2) 0.19312(16) 0.0308(8) Uani 1 1 d . . . . .
C71 C 0.0522(2) 0.1415(2) 0.18522(17) 0.0336(9) Uani 1 1 d . . . . .
H71 H 0.038306 0.138640 0.145343 0.040 Uiso 1 1 calc R U . . .
C72 C 0.0083(2) 0.1027(2) 0.23285(17) 0.0321(9) Uani 1 1 d . . . . .
C73 C 0.0321(2) 0.1064(2) 0.29150(16) 0.0319(8) Uani 1 1 d . . . . .
H73 H 0.003949 0.079857 0.325039 0.038 Uiso 1 1 calc R U . . .
C74 C 0.0946(2) 0.1473(2) 0.30184(16) 0.0297(8) Uani 1 1 d . . . . .
C75 C -0.0597(2) 0.0535(2) 0.22494(17) 0.0355(9) Uani 1 1 d . . . . .
C76 C -0.1391(2) 0.0867(2) 0.25045(19) 0.0441(10) Uani 1 1 d . . . . .
H76A H -0.132303 0.085532 0.293486 0.066 Uiso 1 1 calc R U . . .
H76B H -0.182553 0.055515 0.245025 0.066 Uiso 1 1 calc R U . . .
H76C H -0.152939 0.140249 0.229115 0.066 Uiso 1 1 calc R U . . .
C77 C -0.0362(3) -0.0303(2) 0.2597(2) 0.0510(12) Uani 1 1 d . . . . .
H77A H 0.014281 -0.051353 0.243149 0.077 Uiso 1 1 calc R U . . .
H77B H -0.079415 -0.062344 0.255502 0.077 Uiso 1 1 calc R U . . .
H77C H -0.028589 -0.030141 0.302427 0.077 Uiso 1 1 calc R U . . .
C78 C -0.0728(3) 0.0508(3) 0.15861(18) 0.0470(11) Uani 1 1 d . . . . .
H78A H -0.083674 0.103603 0.135041 0.071 Uiso 1 1 calc R U . . .
H78B H -0.119066 0.021817 0.155438 0.071 Uiso 1 1 calc R U . . .
H78C H -0.024157 0.025153 0.143015 0.071 Uiso 1 1 calc R U . . .
C79 C 0.1918(2) 0.2953(2) 0.28399(15) 0.0273(8) Uani 1 1 d . . . . .
C80 C 0.2556(2) 0.3249(2) 0.30926(16) 0.0322(9) Uani 1 1 d . . . . .
H80 H 0.307997 0.297132 0.312599 0.039 Uiso 1 1 calc R U . . .
C81 C 0.2428(2) 0.3937(2) 0.32913(17) 0.0351(9) Uani 1 1 d . . . . .
H81 H 0.287184 0.412203 0.345546 0.042 Uiso 1 1 calc R U . . .
C82 C 0.1679(2) 0.4368(2) 0.32612(16) 0.0334(9) Uani 1 1 d . . . . .
C83 C 0.1036(2) 0.4065(2) 0.30295(17) 0.0344(9) Uani 1 1 d . . . . .
H83 H 0.050908 0.433349 0.301694 0.041 Uiso 1 1 calc R U . . .
C84 C 0.1155(2) 0.3380(2) 0.28181(16) 0.0325(9) Uani 1 1 d . . . . .
H84 H 0.070880 0.319737 0.265513 0.039 Uiso 1 1 calc R U . . .
C85 C 0.1562(3) 0.5139(2) 0.3453(2) 0.0495(11) Uani 1 1 d . . . . .
H85A H 0.143013 0.505727 0.388383 0.074 Uiso 1 1 calc R U . . .
H85B H 0.111865 0.546799 0.322119 0.074 Uiso 1 1 calc R U . . .
H85C H 0.206176 0.539201 0.337963 0.074 Uiso 1 1 calc R U . . .
C86 C 0.1620(2) 0.2247(2) 0.13983(16) 0.0330(9) Uani 1 1 d . . . . .
H86A H 0.204014 0.251991 0.154566 0.040 Uiso 1 1 calc R U . . .
H86B H 0.124265 0.264152 0.114069 0.040 Uiso 1 1 calc R U . . .
C87 C 0.1252(2) 0.1392(2) 0.36635(16) 0.0301(8) Uani 1 1 d . . . . .
H87A H 0.167395 0.174551 0.366437 0.036 Uiso 1 1 calc R U . . .
H87B H 0.079873 0.154462 0.392046 0.036 Uiso 1 1 calc R U . . .
C88 C 0.2717(2) 0.1197(2) 0.12308(16) 0.0335(9) Uani 1 1 d . . . . .
C89 C 0.3085(2) 0.0693(2) 0.08573(17) 0.0376(9) Uani 1 1 d . . . . .
C90 C 0.2742(3) 0.0760(3) 0.02858(19) 0.0507(12) Uani 1 1 d . . . . .
H90 H 0.299035 0.043942 0.003027 0.061 Uiso 1 1 calc R U . . .
C91 C 0.2073(3) 0.1256(3) 0.00698(19) 0.0532(12) Uani 1 1 d . . . . .
C92 C 0.1708(3) 0.1725(3) 0.04508(18) 0.0478(11) Uani 1 1 d . . . . .
H92 H 0.123542 0.206331 0.031808 0.057 Uiso 1 1 calc R U . . .
C93 C 0.2022(2) 0.1705(2) 0.10200(17) 0.0386(10) Uani 1 1 d . . . . .
C94 C 0.3851(2) 0.0124(2) 0.10324(17) 0.0399(10) Uani 1 1 d . . . . .
C95 C 0.3802(3) -0.0353(3) 0.1671(2) 0.0652(14) Uani 1 1 d . . . . .
H95A H 0.374488 -0.000617 0.195868 0.098 Uiso 1 1 calc R U . . .
H95B H 0.429611 -0.070904 0.176156 0.098 Uiso 1 1 calc R U . . .
H95C H 0.333181 -0.064956 0.170403 0.098 Uiso 1 1 calc R U . . .
C96 C 0.4592(3) 0.0582(3) 0.0976(2) 0.0550(12) Uani 1 1 d . . . . .
H96A H 0.466301 0.083258 0.055356 0.083 Uiso 1 1 calc R U . . .
H96B H 0.507529 0.022913 0.111509 0.083 Uiso 1 1 calc R U . . .
H96C H 0.450982 0.097687 0.122312 0.083 Uiso 1 1 calc R U . . .
C97 C 0.4015(3) -0.0448(3) 0.0605(2) 0.0693(15) Uani 1 1 d . . . . .
H97A H 0.355250 -0.075015 0.061318 0.104 Uiso 1 1 calc R U . . .
H97B H 0.450347 -0.079839 0.073638 0.104 Uiso 1 1 calc R U . . .
H97C H 0.409353 -0.016045 0.019393 0.104 Uiso 1 1 calc R U . . .
C98 C 0.1742(3) 0.1312(4) -0.0562(2) 0.0847(19) Uani 1 1 d . U . . .
H98A H 0.126680 0.169554 -0.062963 0.127 Uiso 1 1 calc R U . . .
H98B H 0.215978 0.146865 -0.086067 0.127 Uiso 1 1 calc R U . . .
H98C H 0.158805 0.080608 -0.060052 0.127 Uiso 1 1 calc R U . . .
C99 C 0.2200(2) 0.0170(2) 0.36184(16) 0.0301(8) Uani 1 1 d . . . . .
C100 C 0.1600(2) 0.0567(2) 0.39241(16) 0.0301(8) Uani 1 1 d . . . . .
C101 C 0.1302(2) 0.0188(2) 0.44759(16) 0.0326(9) Uani 1 1 d . . . . .
H101 H 0.090592 0.046446 0.468211 0.039 Uiso 1 1 calc R U . . .
C102 C 0.1563(2) -0.0577(2) 0.47340(17) 0.0360(9) Uani 1 1 d . . . . .
C103 C 0.2095(2) -0.0978(2) 0.43953(17) 0.0337(9) Uani 1 1 d . . . . .
H103 H 0.226174 -0.150835 0.455417 0.040 Uiso 1 1 calc R U . . .
C104 C 0.2398(2) -0.0641(2) 0.38334(16) 0.0314(8) Uani 1 1 d . . . . .
C105 C 0.2874(2) -0.1140(2) 0.34342(17) 0.0338(9) Uani 1 1 d . . . . .
C106 C 0.2396(2) -0.1043(2) 0.28391(18) 0.0415(10) Uani 1 1 d . . . . .
H10D H 0.184669 -0.118685 0.293087 0.062 Uiso 1 1 calc R U . . .
H10E H 0.267084 -0.137738 0.258608 0.062 Uiso 1 1 calc R U . . .
H10F H 0.236791 -0.050205 0.262424 0.062 Uiso 1 1 calc R U . . .
C107 C 0.2940(3) -0.2008(2) 0.3736(2) 0.0536(12) Uani 1 1 d . . . . .
H10G H 0.322020 -0.208761 0.412322 0.080 Uiso 1 1 calc R U . . .
H10H H 0.324628 -0.231023 0.347302 0.080 Uiso 1 1 calc R U . . .
H10I H 0.239646 -0.217567 0.380236 0.080 Uiso 1 1 calc R U . . .
C108 C 0.3738(2) -0.0921(2) 0.32962(18) 0.0378(9) Uani 1 1 d . . . . .
H10J H 0.371821 -0.036700 0.311888 0.057 Uiso 1 1 calc R U . . .
H10K H 0.399479 -0.122018 0.301151 0.057 Uiso 1 1 calc R U . . .
H10L H 0.405342 -0.103471 0.367026 0.057 Uiso 1 1 calc R U . . .
C109 C 0.1253(3) -0.0971(3) 0.53443(18) 0.0472(11) Uani 1 1 d . . . . .
H10M H 0.161864 -0.091321 0.566194 0.071 Uiso 1 1 calc R U . . .
H10N H 0.123042 -0.152172 0.535028 0.071 Uiso 1 1 calc R U . . .
H10O H 0.070949 -0.073028 0.541364 0.071 Uiso 1 1 calc R U . . .
K1 K 0.42873(6) 0.51444(5) 0.13530(4) 0.0464(2) Uani 1 1 d . . . . .
C110 C 0.3050(4) 0.7108(4) 0.1359(3) 0.109(2) Uani 1 1 d . U . . .
H11D H 0.297159 0.686021 0.178087 0.164 Uiso 1 1 calc R U . . .
H11E H 0.254241 0.740355 0.119739 0.164 Uiso 1 1 calc R U . . .
H11F H 0.347386 0.745741 0.133272 0.164 Uiso 1 1 calc R U . . .
O5 O 0.3285(3) 0.6528(2) 0.10159(16) 0.0860(12) Uani 1 1 d . U . . .
C111 C 0.3237(5) 0.6836(4) 0.0384(2) 0.1011(19) Uani 1 1 d . U . . .
H11G H 0.366059 0.718858 0.026041 0.121 Uiso 1 1 calc R U . . .
H11H H 0.270133 0.713143 0.028129 0.121 Uiso 1 1 calc R U . . .
C112 C 0.3356(4) 0.6164(4) 0.0061(3) 0.0899(17) Uani 1 1 d . U . . .
H11I H 0.293148 0.581459 0.019488 0.108 Uiso 1 1 calc R U . . .
H11J H 0.328558 0.636633 -0.037750 0.108 Uiso 1 1 calc R U . . .
O6 O 0.4134(2) 0.5728(2) 0.01653(14) 0.0721(10) Uani 1 1 d . U . . .
C113 C 0.4785(4) 0.6071(4) -0.0171(2) 0.0937(18) Uani 1 1 d . U . . .
H11K H 0.490860 0.652004 -0.001285 0.141 Uiso 1 1 calc R U . . .
H11L H 0.462920 0.623669 -0.059563 0.141 Uiso 1 1 calc R U . . .
H11M H 0.526442 0.569148 -0.013427 0.141 Uiso 1 1 calc R U . . .
K2 K 0.18281(6) 0.25686(5) 0.65508(4) 0.0407(2) Uani 1 1 d . . . . .
C114 C -0.0332(3) 0.1680(4) 0.5966(2) 0.0874(18) Uani 1 1 d . U . . .
H11N H 0.000394 0.132127 0.576377 0.131 Uiso 1 1 calc R U . . .
H11O H -0.074919 0.197528 0.568783 0.131 Uiso 1 1 calc R U . . .
H11P H -0.059076 0.138692 0.632038 0.131 Uiso 1 1 calc R U . . .
O7 O 0.0158(2) 0.2194(3) 0.61501(17) 0.0887(12) Uani 1 1 d . U . . .
C115 C -0.0295(4) 0.2715(4) 0.6443(3) 0.0988(18) Uani 1 1 d . U . . .
H11Q H -0.085198 0.280838 0.627894 0.119 Uiso 1 1 calc R U . . .
H11R H -0.005632 0.321378 0.635332 0.119 Uiso 1 1 calc R U . . .
C116 C -0.0336(3) 0.2459(3) 0.7087(3) 0.0744(14) Uani 1 1 d . U . . .
H11S H -0.057036 0.195768 0.718458 0.089 Uiso 1 1 calc R U . . .
H11T H -0.069031 0.284103 0.726221 0.089 Uiso 1 1 calc R U . . .
O8 O 0.0470(2) 0.2372(2) 0.73404(17) 0.0754(10) Uani 1 1 d . U . . .
C117 C 0.0465(4) 0.2159(4) 0.7975(3) 0.0939(19) Uani 1 1 d . U . . .
H11U H 0.019395 0.168685 0.809870 0.141 Uiso 1 1 calc R U . . .
H11V H 0.017426 0.257733 0.814219 0.141 Uiso 1 1 calc R U . . .
H11W H 0.102310 0.206320 0.812453 0.141 Uiso 1 1 calc R U . . .
C118 C 0.2180(3) 0.0674(3) 0.6176(2) 0.0610(13) Uani 1 1 d . U . . .
H11X H 0.243961 0.054557 0.657354 0.091 Uiso 1 1 calc R U . . .
H11Y H 0.239727 0.029976 0.593468 0.091 Uiso 1 1 calc R U . . .
H H 0.159456 0.065596 0.622464 0.091 Uiso 1 1 calc R U . . .
O9 O 0.23397(17) 0.14307(16) 0.58802(13) 0.0462(7) Uani 1 1 d . U . . .
C119 C 0.1951(3) 0.1648(3) 0.53015(19) 0.0464(10) Uani 1 1 d . U . . .
H11Z H 0.135632 0.171635 0.535456 0.056 Uiso 1 1 calc R U . . .
HA H 0.208255 0.123545 0.506922 0.056 Uiso 1 1 calc R U . . .
C120 C 0.2235(3) 0.2385(2) 0.49675(18) 0.0436(10) Uani 1 1 d . U . . .
H12A H 0.283280 0.232355 0.493344 0.052 Uiso 1 1 calc R U . . .
H12B H 0.200546 0.251369 0.455543 0.052 Uiso 1 1 calc R U . . .
O10 O 0.19875(16) 0.29988(16) 0.52783(12) 0.0407(7) Uani 1 1 d . U . . .
C121 C 0.2154(3) 0.3723(2) 0.49280(19) 0.0475(11) Uani 1 1 d . U . . .
H12C H 0.201459 0.412887 0.515940 0.071 Uiso 1 1 calc R U . . .
H12D H 0.183176 0.383763 0.455738 0.071 Uiso 1 1 calc R U . . .
H12E H 0.273103 0.370441 0.482497 0.071 Uiso 1 1 calc R U . . .
C122 C 0.3792(3) 0.3061(2) 0.5927(2) 0.0498(11) Uani 1 1 d . U . . .
H12F H 0.366409 0.275553 0.563283 0.075 Uiso 1 1 calc R U . . .
H12G H 0.437304 0.311609 0.591372 0.075 Uiso 1 1 calc R U . . .
H12H H 0.348650 0.357438 0.582812 0.075 Uiso 1 1 calc R U . . .
O11 O 0.35753(17) 0.26785(16) 0.65162(12) 0.0446(7) Uani 1 1 d . U . . .
C123 C 0.3985(3) 0.1916(2) 0.66619(19) 0.0454(10) Uani 1 1 d . U . . .
H12I H 0.457636 0.193877 0.661405 0.054 Uiso 1 1 calc R U . . .
H12J H 0.380923 0.160038 0.638480 0.054 Uiso 1 1 calc R U . . .
C124 C 0.3795(3) 0.1549(3) 0.7303(2) 0.0525(11) Uani 1 1 d . U . . .
H12K H 0.413640 0.105127 0.742570 0.063 Uiso 1 1 calc R U . . .
H12L H 0.391308 0.189361 0.757620 0.063 Uiso 1 1 calc R U . . .
O12 O 0.29641(19) 0.14207(18) 0.73486(14) 0.0552(8) Uani 1 1 d . U . . .
C125 C 0.2785(4) 0.0973(3) 0.7927(2) 0.0734(15) Uani 1 1 d . U . . .
H12M H 0.295951 0.122393 0.824285 0.110 Uiso 1 1 calc R U . . .
H12N H 0.307267 0.045301 0.797368 0.110 Uiso 1 1 calc R U . . .
H12O H 0.220088 0.093622 0.796130 0.110 Uiso 1 1 calc R U . . .
C126 C 0.0651(3) 0.4530(3) 0.5807(2) 0.0611(13) Uani 1 1 d . U . . .
H12P H 0.058215 0.419421 0.552191 0.092 Uiso 1 1 calc R U . . .
H12Q H 0.080635 0.502829 0.558723 0.092 Uiso 1 1 calc R U . . .
H12R H 0.014119 0.461268 0.602141 0.092 Uiso 1 1 calc R U . . .
O13 O 0.12724(18) 0.41690(16) 0.62323(13) 0.0482(7) Uani 1 1 d . U . . .
C127 C 0.1325(3) 0.4603(3) 0.6702(2) 0.0544(11) Uani 1 1 d . U . . .
H12S H 0.083618 0.456168 0.696019 0.065 Uiso 1 1 calc R U . . .
H12T H 0.135499 0.515656 0.652081 0.065 Uiso 1 1 calc R U . . .
C128 C 0.2062(3) 0.4291(2) 0.7074(2) 0.0567(12) Uani 1 1 d . U . . .
H12U H 0.254446 0.428304 0.681016 0.068 Uiso 1 1 calc R U . . .
H12V H 0.214179 0.462676 0.736224 0.068 Uiso 1 1 calc R U . . .
O14 O 0.19680(18) 0.35189(16) 0.73978(13) 0.0478(7) Uani 1 1 d . U . . .
C129 C 0.2633(3) 0.3231(3) 0.7799(2) 0.0599(13) Uani 1 1 d . U . . .
H12W H 0.255937 0.270512 0.801426 0.090 Uiso 1 1 calc R U . . .
H12X H 0.265660 0.356757 0.809062 0.090 Uiso 1 1 calc R U . . .
H12Y H 0.313854 0.322466 0.756839 0.090 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 N2 2.030(3) . ?
V1 N4 1.911(3) . ?
V1 O1 1.916(3) . ?
V1 O2 1.904(2) . ?
V2 N3 2.040(3) . ?
V2 N5 1.930(3) . ?
V2 O3 1.892(2) . ?
V2 O4 1.895(2) . ?
V2 C69 2.526(4) . ?
C1 N1 1.324(5) . ?
C1 C2 1.402(5) . ?
C1 C3 1.427(5) . ?
N1 C4 1.427(4) . ?
N1 K1 2.688(3) . ?
C2 N2 1.369(4) . ?
C2 C3 1.388(5) . ?
N2 C12 1.456(4) . ?
C3 N3 1.355(4) . ?
N3 C20 1.459(4) . ?
C4 C5 1.413(5) . ?
C4 C9 1.401(6) . ?
C4 K1 3.116(4) . ?
C5 C6 1.404(5) . ?
C5 C10 1.492(6) . ?
C6 C7 1.356(7) . ?
C7 C8 1.384(7) . ?
C8 C9 1.396(6) . ?
C9 C11 1.521(6) . ?
C9 K1 3.205(4) . ?
C12 C13 1.393(5) . ?
C12 C17 1.406(5) . ?
C13 C14 1.403(5) . ?
C13 C18 1.512(5) . ?
C14 C15 1.382(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.398(5) . ?
C17 C19 1.512(5) . ?
C20 C21 1.399(5) . ?
C20 C25 1.417(5) . ?
C21 C22 1.385(5) . ?
C21 C26 1.497(5) . ?
C22 C23 1.387(5) . ?
C23 C24 1.372(5) . ?
C24 C25 1.392(5) . ?
C25 C27 1.497(5) . ?
N4 C28 1.449(4) . ?
N4 C38 1.409(4) . ?
O1 C47 1.343(4) . ?
O1 K1 3.305(3) . ?
O2 C58 1.372(4) . ?
C28 C29 1.408(5) . ?
C28 C33 1.401(5) . ?
C29 C30 1.392(5) . ?
C29 C45 1.511(5) . ?
C30 C31 1.395(5) . ?
C31 C32 1.407(5) . ?
C31 C34 1.541(5) . ?
C32 C33 1.394(5) . ?
C33 C46 1.527(5) . ?
C34 C35 1.539(6) . ?
C34 C36 1.539(6) . ?
C34 C37 1.496(6) . ?
C38 C39 1.393(5) . ?
C38 C43 1.408(5) . ?
C39 C40 1.401(5) . ?
C40 C41 1.353(6) . ?
C41 C42 1.396(6) . ?
C41 C44 1.525(5) . ?
C42 C43 1.401(5) . ?
C45 C52 1.524(5) . ?
C46 C59 1.528(5) . ?
C47 C48 1.434(5) . ?
C47 C52 1.415(5) . ?
C47 K1 2.958(4) . ?
C48 C49 1.400(6) . ?
C48 C53 1.533(5) . ?
C48 K1 3.287(4) . ?
C49 C50 1.398(6) . ?
C50 C51 1.395(6) . ?
C50 C57 1.520(6) . ?
C51 C52 1.387(5) . ?
C52 K1 3.114(4) . ?
C53 C54 1.540(5) . ?
C53 C55 1.551(5) . ?
C53 C56 1.533(5) . ?
C58 C59 1.405(5) . ?
C58 C63 1.431(5) . ?
C59 C60 1.389(5) . ?
C60 C61 1.397(5) . ?
C61 C62 1.380(5) . ?
C61 C68 1.520(5) . ?
C62 C63 1.404(5) . ?
C63 C64 1.534(5) . ?
C64 C65 1.554(5) . ?
C64 C66 1.536(5) . ?
C64 C67 1.533(5) . ?
N5 C69 1.434(4) . ?
N5 C79 1.407(4) . ?
O3 C88 1.358(4) . ?
O4 C99 1.346(4) . ?
C69 C70 1.413(5) . ?
C69 C74 1.418(5) . ?
C70 C71 1.408(5) . ?
C70 C86 1.507(5) . ?
C71 C72 1.392(5) . ?
C72 C73 1.412(5) . ?
C72 C75 1.533(5) . ?
C73 C74 1.378(5) . ?
C74 C87 1.532(5) . ?
C75 C76 1.536(6) . ?
C75 C77 1.548(6) . ?
C75 C78 1.535(5) . ?
C79 C80 1.413(5) . ?
C79 C84 1.403(5) . ?
C80 C81 1.379(5) . ?
C81 C82 1.385(5) . ?
C82 C83 1.402(5) . ?
C82 C85 1.511(5) . ?
C83 C84 1.388(5) . ?
C86 C93 1.510(5) . ?
C87 C100 1.519(5) . ?
C88 C89 1.437(5) . ?
C88 C93 1.414(5) . ?
C89 C90 1.404(5) . ?
C89 C94 1.543(6) . ?
C90 C91 1.375(6) . ?
C91 C92 1.404(6) . ?
C91 C98 1.525(6) . ?
C92 C93 1.395(5) . ?
C94 C95 1.526(6) . ?
C94 C96 1.534(6) . ?
C94 C97 1.541(5) . ?
C99 C100 1.412(5) . ?
C99 C104 1.427(5) . ?
C100 C101 1.400(5) . ?
C101 C102 1.392(5) . ?
C102 C103 1.391(5) . ?
C102 C109 1.522(5) . ?
C103 C104 1.399(5) . ?
C104 C105 1.541(5) . ?
C105 C106 1.550(5) . ?
C105 C107 1.545(5) . ?
C105 C108 1.536(5) . ?
K1 O5 2.794(4) . ?
K1 O6 2.687(3) . ?
C110 O5 1.429(6) . ?
O5 C111 1.425(6) . ?
C111 C112 1.515(8) . ?
C112 O6 1.433(6) . ?
O6 C113 1.425(6) . ?
K2 O7 3.115(4) . ?
K2 O8 2.854(4) . ?
K2 O9 2.818(3) . ?
K2 C119 3.538(4) . ?
K2 O10 2.842(3) . ?
K2 O11 2.927(3) . ?
K2 O12 2.968(3) . ?
K2 O13 2.842(3) . ?
K2 O14 2.830(3) . ?
C114 O7 1.414(7) . ?
O7 C115 1.394(8) . ?
C115 C116 1.438(8) . ?
C116 O8 1.450(6) . ?
O8 C117 1.410(6) . ?
C118 O9 1.422(5) . ?
O9 C119 1.436(5) . ?
C119 C120 1.488(6) . ?
C120 O10 1.435(4) . ?
O10 C121 1.417(5) . ?
C122 O11 1.427(5) . ?
O11 C123 1.427(5) . ?
C123 C124 1.508(6) . ?
C124 O12 1.420(5) . ?
O12 C125 1.430(6) . ?
C126 O13 1.433(5) . ?
O13 C127 1.446(5) . ?
C127 C128 1.492(6) . ?
C128 O14 1.438(5) . ?
O14 C129 1.429(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 V1 N2 109.88(12) . . ?
N4 V1 O1 107.30(12) . . ?
O1 V1 N2 104.08(11) . . ?
O2 V1 N2 106.57(11) . . ?
O2 V1 N4 110.03(11) . . ?
O2 V1 O1 118.66(10) . . ?
N3 V2 C69 139.66(11) . . ?
N5 V2 N3 106.08(12) . . ?
N5 V2 C69 34.36(11) . . ?
O3 V2 N3 105.87(11) . . ?
O3 V2 N5 117.18(12) . . ?
O3 V2 O4 113.35(11) . . ?
O3 V2 C69 102.99(11) . . ?
O4 V2 N3 107.21(11) . . ?
O4 V2 N5 106.52(12) . . ?
O4 V2 C69 86.00(11) . . ?
N1 C1 C2 145.1(3) . . ?
N1 C1 C3 155.8(3) . . ?
C2 C1 C3 58.8(2) . . ?
C1 N1 C4 123.5(3) . . ?
C1 N1 K1 142.8(2) . . ?
C4 N1 K1 93.3(2) . . ?
N2 C2 C1 149.5(3) . . ?
N2 C2 C3 149.0(3) . . ?
C3 C2 C1 61.5(2) . . ?
C2 N2 V1 125.6(2) . . ?
C2 N2 C12 113.9(3) . . ?
C12 N2 V1 120.4(2) . . ?
C2 C3 C1 59.7(2) . . ?
N3 C3 C1 150.0(3) . . ?
N3 C3 C2 150.1(3) . . ?
C3 N3 V2 128.7(2) . . ?
C3 N3 C20 114.1(3) . . ?
C20 N3 V2 117.1(2) . . ?
N1 C4 K1 59.45(18) . . ?
C5 C4 N1 121.2(4) . . ?
C5 C4 K1 125.1(3) . . ?
C9 C4 N1 119.7(3) . . ?
C9 C4 C5 118.6(4) . . ?
C9 C4 K1 80.8(2) . . ?
C4 C5 C10 120.9(3) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 C10 120.0(4) . . ?
C7 C6 C5 121.7(4) . . ?
C6 C7 C8 119.7(4) . . ?
C7 C8 C9 120.7(4) . . ?
C4 C9 C11 121.5(4) . . ?
C4 C9 K1 73.7(2) . . ?
C8 C9 C4 120.1(4) . . ?
C8 C9 C11 118.3(4) . . ?
C8 C9 K1 125.4(3) . . ?
C11 C9 K1 74.0(2) . . ?
C13 C12 N2 120.7(3) . . ?
C13 C12 C17 120.5(3) . . ?
C17 C12 N2 118.7(3) . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 C18 122.8(3) . . ?
C14 C13 C18 118.4(3) . . ?
C15 C14 C13 121.3(4) . . ?
C16 C15 C14 119.4(4) . . ?
C15 C16 C17 121.2(4) . . ?
C12 C17 C19 121.4(3) . . ?
C16 C17 C12 118.8(3) . . ?
C16 C17 C19 119.7(3) . . ?
C21 C20 N3 120.6(3) . . ?
C21 C20 C25 119.9(3) . . ?
C25 C20 N3 119.4(3) . . ?
C20 C21 C26 121.7(3) . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C26 119.5(3) . . ?
C21 C22 C23 122.1(4) . . ?
C24 C23 C22 118.4(4) . . ?
C23 C24 C25 122.3(4) . . ?
C20 C25 C27 121.8(3) . . ?
C24 C25 C20 118.3(3) . . ?
C24 C25 C27 119.9(3) . . ?
C28 N4 V1 102.5(2) . . ?
C38 N4 V1 142.4(3) . . ?
C38 N4 C28 115.1(3) . . ?
V1 O1 K1 134.97(11) . . ?
C47 O1 V1 145.4(2) . . ?
C47 O1 K1 63.41(18) . . ?
C58 O2 V1 152.6(2) . . ?
C29 C28 N4 118.9(3) . . ?
C33 C28 N4 120.5(3) . . ?
C33 C28 C29 120.6(3) . . ?
C28 C29 C45 121.0(3) . . ?
C30 C29 C28 118.1(3) . . ?
C30 C29 C45 120.9(3) . . ?
C29 C30 C31 122.9(4) . . ?
C30 C31 C32 117.0(3) . . ?
C30 C31 C34 120.7(3) . . ?
C32 C31 C34 122.2(3) . . ?
C33 C32 C31 122.0(3) . . ?
C28 C33 C46 119.6(3) . . ?
C32 C33 C28 118.9(3) . . ?
C32 C33 C46 121.5(3) . . ?
C35 C34 C31 110.4(3) . . ?
C35 C34 C36 107.6(4) . . ?
C36 C34 C31 107.0(3) . . ?
C37 C34 C31 113.4(4) . . ?
C37 C34 C35 108.4(4) . . ?
C37 C34 C36 109.9(4) . . ?
C39 C38 N4 120.1(3) . . ?
C39 C38 C43 117.9(3) . . ?
C43 C38 N4 121.9(3) . . ?
C38 C39 C40 120.4(4) . . ?
C41 C40 C39 122.3(4) . . ?
C40 C41 C42 118.0(4) . . ?
C40 C41 C44 122.0(4) . . ?
C42 C41 C44 120.0(4) . . ?
C41 C42 C43 121.5(4) . . ?
C42 C43 C38 119.8(4) . . ?
C29 C45 C52 111.0(3) . . ?
C33 C46 C59 114.6(3) . . ?
O1 C47 C48 119.2(3) . . ?
O1 C47 C52 121.5(3) . . ?
O1 C47 K1 92.6(2) . . ?
C48 C47 K1 90.0(2) . . ?
C52 C47 C48 119.1(4) . . ?
C52 C47 K1 82.8(2) . . ?
C47 C48 C53 122.2(3) . . ?
C47 C48 K1 64.17(19) . . ?
C49 C48 C47 117.1(4) . . ?
C49 C48 C53 120.7(3) . . ?
C49 C48 K1 96.9(2) . . ?
C53 C48 K1 106.1(2) . . ?
C50 C49 C48 124.5(4) . . ?
C49 C50 C57 121.8(4) . . ?
C51 C50 C49 116.7(4) . . ?
C51 C50 C57 121.5(4) . . ?
C52 C51 C50 122.0(4) . . ?
C45 C52 K1 100.4(2) . . ?
C47 C52 C45 121.1(3) . . ?
C47 C52 K1 70.5(2) . . ?
C51 C52 C45 118.2(3) . . ?
C51 C52 C47 120.6(4) . . ?
C51 C52 K1 98.2(2) . . ?
C48 C53 C54 110.1(3) . . ?
C48 C53 C55 110.1(3) . . ?
C54 C53 C55 109.7(3) . . ?
C56 C53 C48 113.0(3) . . ?
C56 C53 C54 106.8(3) . . ?
C56 C53 C55 106.9(3) . . ?
O2 C58 C59 121.0(3) . . ?
O2 C58 C63 119.2(3) . . ?
C59 C58 C63 119.8(3) . . ?
C58 C59 C46 123.2(3) . . ?
C60 C59 C46 116.8(3) . . ?
C60 C59 C58 120.0(3) . . ?
C59 C60 C61 122.2(4) . . ?
C60 C61 C68 120.8(4) . . ?
C62 C61 C60 116.7(3) . . ?
C62 C61 C68 122.4(3) . . ?
C61 C62 C63 124.7(3) . . ?
C58 C63 C64 123.9(3) . . ?
C62 C63 C58 116.6(3) . . ?
C62 C63 C64 119.4(3) . . ?
C63 C64 C65 113.5(3) . . ?
C63 C64 C66 110.5(3) . . ?
C66 C64 C65 107.2(3) . . ?
C67 C64 C63 109.2(3) . . ?
C67 C64 C65 106.8(3) . . ?
C67 C64 C66 109.5(3) . . ?
C69 N5 V2 96.2(2) . . ?
C79 N5 V2 144.8(2) . . ?
C79 N5 C69 117.3(3) . . ?
C88 O3 V2 145.9(2) . . ?
C99 O4 V2 155.1(2) . . ?
N5 C69 V2 49.43(16) . . ?
C70 C69 V2 101.2(2) . . ?
C70 C69 N5 119.9(3) . . ?
C70 C69 C74 119.6(3) . . ?
C74 C69 V2 111.1(2) . . ?
C74 C69 N5 120.0(3) . . ?
C69 C70 C86 120.9(3) . . ?
C71 C70 C69 118.1(3) . . ?
C71 C70 C86 121.0(3) . . ?
C72 C71 C70 123.4(3) . . ?
C71 C72 C73 116.7(3) . . ?
C71 C72 C75 123.8(3) . . ?
C73 C72 C75 119.4(3) . . ?
C74 C73 C72 122.3(3) . . ?
C69 C74 C87 120.3(3) . . ?
C73 C74 C69 119.9(3) . . ?
C73 C74 C87 119.4(3) . . ?
C72 C75 C76 109.6(3) . . ?
C72 C75 C77 108.4(3) . . ?
C72 C75 C78 112.3(3) . . ?
C76 C75 C77 109.7(3) . . ?
C78 C75 C76 108.9(3) . . ?
C78 C75 C77 107.9(3) . . ?
N5 C79 C80 120.4(3) . . ?
C84 C79 N5 122.8(3) . . ?
C84 C79 C80 116.8(3) . . ?
C81 C80 C79 120.9(3) . . ?
C80 C81 C82 122.6(3) . . ?
C81 C82 C83 116.9(3) . . ?
C81 C82 C85 121.7(4) . . ?
C83 C82 C85 121.4(3) . . ?
C84 C83 C82 121.4(3) . . ?
C83 C84 C79 121.4(3) . . ?
C70 C86 C93 113.7(3) . . ?
C100 C87 C74 111.4(3) . . ?
O3 C88 C89 120.5(3) . . ?
O3 C88 C93 120.1(3) . . ?
C93 C88 C89 119.3(3) . . ?
C88 C89 C94 124.1(3) . . ?
C90 C89 C88 116.9(4) . . ?
C90 C89 C94 118.9(3) . . ?
C91 C90 C89 124.6(4) . . ?
C90 C91 C92 117.4(4) . . ?
C90 C91 C98 121.9(4) . . ?
C92 C91 C98 120.7(4) . . ?
C93 C92 C91 121.5(4) . . ?
C88 C93 C86 120.9(3) . . ?
C92 C93 C86 118.9(4) . . ?
C92 C93 C88 120.2(4) . . ?
C95 C94 C89 112.2(3) . . ?
C95 C94 C96 109.7(4) . . ?
C95 C94 C97 107.4(4) . . ?
C96 C94 C89 109.0(3) . . ?
C96 C94 C97 105.7(4) . . ?
C97 C94 C89 112.6(3) . . ?
O4 C99 C100 121.3(3) . . ?
O4 C99 C104 119.9(3) . . ?
C100 C99 C104 118.7(3) . . ?
C99 C100 C87 121.7(3) . . ?
C101 C100 C87 118.9(3) . . ?
C101 C100 C99 119.4(3) . . ?
C102 C101 C100 122.6(4) . . ?
C101 C102 C109 121.8(4) . . ?
C103 C102 C101 116.8(3) . . ?
C103 C102 C109 121.4(4) . . ?
C102 C103 C104 123.5(4) . . ?
C99 C104 C105 120.6(3) . . ?
C103 C104 C99 118.1(3) . . ?
C103 C104 C105 121.0(3) . . ?
C104 C105 C106 107.8(3) . . ?
C104 C105 C107 111.2(3) . . ?
C107 C105 C106 107.3(3) . . ?
C108 C105 C104 112.9(3) . . ?
C108 C105 C106 110.0(3) . . ?
C108 C105 C107 107.5(3) . . ?
N1 K1 C4 27.20(9) . . ?
N1 K1 C9 48.05(10) . . ?
N1 K1 O1 76.41(8) . . ?
N1 K1 C47 100.37(10) . . ?
N1 K1 C48 112.09(10) . . ?
N1 K1 C52 112.78(10) . . ?
N1 K1 O5 134.40(12) . . ?
C4 K1 C9 25.57(10) . . ?
C4 K1 O1 103.41(9) . . ?
C4 K1 C48 137.78(10) . . ?
C9 K1 O1 122.04(9) . . ?
C9 K1 C48 139.93(10) . . ?
C47 K1 C4 127.29(11) . . ?
C47 K1 C9 144.81(11) . . ?
C47 K1 O1 23.96(8) . . ?
C47 K1 C48 25.87(9) . . ?
C47 K1 C52 26.79(10) . . ?
C48 K1 O1 42.63(8) . . ?
C52 K1 C4 134.45(11) . . ?
C52 K1 C9 159.92(11) . . ?
C52 K1 O1 43.92(8) . . ?
C52 K1 C48 45.02(10) . . ?
O5 K1 C4 114.96(12) . . ?
O5 K1 C9 89.66(12) . . ?
O5 K1 O1 130.99(9) . . ?
O5 K1 C47 111.97(11) . . ?
O5 K1 C48 88.68(11) . . ?
O5 K1 C52 110.42(12) . . ?
O6 K1 N1 122.80(10) . . ?
O6 K1 C4 98.82(10) . . ?
O6 K1 C9 90.97(11) . . ?
O6 K1 O1 140.08(10) . . ?
O6 K1 C47 123.17(12) . . ?
O6 K1 C48 123.34(11) . . ?
O6 K1 C52 97.73(11) . . ?
O6 K1 O5 63.39(11) . . ?
C110 O5 K1 128.9(3) . . ?
C111 O5 K1 115.3(3) . . ?
C111 O5 C110 111.7(5) . . ?
O5 C111 C112 108.0(5) . . ?
O6 C112 C111 113.5(5) . . ?
C112 O6 K1 108.2(3) . . ?
C113 O6 K1 120.6(3) . . ?
C113 O6 C112 115.3(5) . . ?
O7 K2 C119 66.40(11) . . ?
O8 K2 O7 56.70(11) . . ?
O8 K2 C119 118.50(10) . . ?
O8 K2 O11 143.46(10) . . ?
O8 K2 O12 95.29(11) . . ?
O9 K2 O7 79.78(11) . . ?
O9 K2 O8 119.81(10) . . ?
O9 K2 C119 22.70(9) . . ?
O9 K2 O10 60.30(8) . . ?
O9 K2 O11 79.82(8) . . ?
O9 K2 O12 74.49(8) . . ?
O9 K2 O13 133.73(9) . . ?
O9 K2 O14 156.44(9) . . ?
O10 K2 O7 79.88(9) . . ?
O10 K2 O8 133.44(10) . . ?
O10 K2 C119 42.34(9) . . ?
O10 K2 O11 82.61(8) . . ?
O10 K2 O12 124.69(9) . . ?
O11 K2 O7 157.86(10) . . ?
O11 K2 C119 91.51(9) . . ?
O11 K2 O12 58.30(8) . . ?
O12 K2 O7 123.26(11) . . ?
O12 K2 C119 97.19(10) . . ?
O13 K2 O7 88.77(11) . . ?
O13 K2 O8 88.29(10) . . ?
O13 K2 C119 112.89(10) . . ?
O13 K2 O10 73.62(8) . . ?
O13 K2 O11 99.20(8) . . ?
O13 K2 O12 143.51(9) . . ?
O14 K2 O7 122.35(11) . . ?
O14 K2 O8 73.44(9) . . ?
O14 K2 C119 167.29(10) . . ?
O14 K2 O10 126.80(9) . . ?
O14 K2 O11 79.21(8) . . ?
O14 K2 O12 85.39(9) . . ?
O14 K2 O13 60.84(9) . . ?
C114 O7 K2 150.6(4) . . ?
C115 O7 K2 94.8(3) . . ?
C115 O7 C114 111.5(5) . . ?
O7 C115 C116 114.1(6) . . ?
C115 C116 O8 109.5(5) . . ?
C116 O8 K2 119.3(3) . . ?
C117 O8 K2 128.4(3) . . ?
C117 O8 C116 112.2(4) . . ?
C118 O9 K2 113.0(3) . . ?
C118 O9 C119 111.1(3) . . ?
C119 O9 K2 108.1(2) . . ?
O9 C119 K2 49.21(16) . . ?
O9 C119 C120 109.4(3) . . ?
C120 C119 K2 84.7(2) . . ?
O10 C120 C119 110.0(3) . . ?
C120 O10 K2 116.4(2) . . ?
C121 O10 K2 128.3(2) . . ?
C121 O10 C120 110.9(3) . . ?
C122 O11 K2 108.8(2) . . ?
C123 O11 K2 108.7(2) . . ?
C123 O11 C122 110.7(3) . . ?
O11 C123 C124 109.5(3) . . ?
O12 C124 C123 109.4(4) . . ?
C124 O12 K2 116.5(3) . . ?
C124 O12 C125 111.1(4) . . ?
C125 O12 K2 126.7(3) . . ?
C126 O13 K2 127.4(2) . . ?
C126 O13 C127 110.9(3) . . ?
C127 O13 K2 115.6(2) . . ?
O13 C127 C128 109.3(4) . . ?
O14 C128 C127 109.5(4) . . ?
C128 O14 K2 108.4(2) . . ?
C129 O14 K2 111.7(2) . . ?
C129 O14 C128 110.7(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
V1 N2 C12 C13 -69.5(4) . . . . ?
V1 N2 C12 C17 107.3(3) . . . . ?
V1 N4 C28 C29 -91.6(3) . . . . ?
V1 N4 C28 C33 89.3(3) . . . . ?
V1 N4 C38 C39 17.0(6) . . . . ?
V1 N4 C38 C43 -164.2(3) . . . . ?
V1 O1 C47 C48 -136.8(3) . . . . ?
V1 O1 C47 C52 48.7(6) . . . . ?
V1 O1 C47 K1 131.8(3) . . . . ?
V1 O2 C58 C59 7.6(7) . . . . ?
V1 O2 C58 C63 -173.8(4) . . . . ?
V2 N3 C20 C21 102.7(3) . . . . ?
V2 N3 C20 C25 -75.0(3) . . . . ?
V2 N5 C69 C70 -78.6(3) . . . . ?
V2 N5 C69 C74 93.0(3) . . . . ?
V2 N5 C79 C80 3.4(6) . . . . ?
V2 N5 C79 C84 -175.9(3) . . . . ?
V2 O3 C88 C89 -153.2(3) . . . . ?
V2 O3 C88 C93 29.3(6) . . . . ?
V2 O4 C99 C100 15.9(7) . . . . ?
V2 O4 C99 C104 -167.2(4) . . . . ?
V2 C69 C70 C71 124.6(3) . . . . ?
V2 C69 C70 C86 -54.6(4) . . . . ?
V2 C69 C74 C73 -120.2(3) . . . . ?
V2 C69 C74 C87 52.1(4) . . . . ?
C1 N1 C4 C5 -59.2(5) . . . . ?
C1 N1 C4 C9 129.2(4) . . . . ?
C1 N1 C4 K1 -174.2(4) . . . . ?
C1 C2 N2 V1 -20.3(8) . . . . ?
C1 C2 N2 C12 157.9(6) . . . . ?
C1 C2 C3 N3 -174.9(7) . . . . ?
C1 C3 N3 V2 -2.3(8) . . . . ?
C1 C3 N3 C20 172.5(5) . . . . ?
N1 C1 C2 N2 -5.4(11) . . . . ?
N1 C1 C2 C3 174.3(6) . . . . ?
N1 C1 C3 C2 -172.0(9) . . . . ?
N1 C1 C3 N3 2.8(13) . . . . ?
N1 C4 C5 C6 -169.0(3) . . . . ?
N1 C4 C5 C10 8.7(6) . . . . ?
N1 C4 C9 C8 168.6(4) . . . . ?
N1 C4 C9 C11 -12.1(6) . . . . ?
N1 C4 C9 K1 46.7(3) . . . . ?
C2 C1 N1 C4 171.6(5) . . . . ?
C2 C1 N1 K1 1.1(9) . . . . ?
C2 C1 C3 N3 174.9(7) . . . . ?
C2 N2 C12 C13 112.3(4) . . . . ?
C2 N2 C12 C17 -70.9(4) . . . . ?
C2 C3 N3 V2 168.9(5) . . . . ?
C2 C3 N3 C20 -16.4(8) . . . . ?
N2 C2 C3 C1 179.7(7) . . . . ?
N2 C2 C3 N3 4.9(11) . . . . ?
N2 C12 C13 C14 177.8(3) . . . . ?
N2 C12 C13 C18 -2.3(5) . . . . ?
N2 C12 C17 C16 -179.1(3) . . . . ?
N2 C12 C17 C19 -2.6(5) . . . . ?
C3 C1 N1 C4 -20.3(10) . . . . ?
C3 C1 N1 K1 169.2(6) . . . . ?
C3 C1 C2 N2 -179.7(7) . . . . ?
C3 C2 N2 V1 160.2(5) . . . . ?
C3 C2 N2 C12 -21.7(7) . . . . ?
C3 N3 C20 C21 -72.7(4) . . . . ?
C3 N3 C20 C25 109.5(3) . . . . ?
N3 V2 O3 C88 -155.1(4) . . . . ?
N3 V2 O4 C99 89.8(5) . . . . ?
N3 C20 C21 C22 -178.5(3) . . . . ?
N3 C20 C21 C26 1.4(5) . . . . ?
N3 C20 C25 C24 176.4(3) . . . . ?
N3 C20 C25 C27 -5.5(5) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C5 C4 C9 C8 -3.2(6) . . . . ?
C5 C4 C9 C11 176.1(4) . . . . ?
C5 C4 C9 K1 -125.1(3) . . . . ?
C5 C6 C7 C8 -0.4(7) . . . . ?
C6 C7 C8 C9 -0.1(7) . . . . ?
C7 C8 C9 C4 2.0(6) . . . . ?
C7 C8 C9 C11 -177.3(4) . . . . ?
C7 C8 C9 K1 92.8(5) . . . . ?
C9 C4 C5 C6 2.6(6) . . . . ?
C9 C4 C5 C10 -179.6(4) . . . . ?
C10 C5 C6 C7 -178.6(4) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C12 C17 C16 -2.3(5) . . . . ?
C13 C12 C17 C19 174.2(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C15 C16 C17 C12 2.3(5) . . . . ?
C15 C16 C17 C19 -174.3(3) . . . . ?
C17 C12 C13 C14 1.1(5) . . . . ?
C17 C12 C13 C18 -179.1(3) . . . . ?
C18 C13 C14 C15 -179.7(3) . . . . ?
C20 C21 C22 C23 2.6(5) . . . . ?
C21 C20 C25 C24 -1.4(5) . . . . ?
C21 C20 C25 C27 176.8(3) . . . . ?
C21 C22 C23 C24 -2.2(5) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C23 C24 C25 C20 1.8(5) . . . . ?
C23 C24 C25 C27 -176.4(3) . . . . ?
C25 C20 C21 C22 -0.8(5) . . . . ?
C25 C20 C21 C26 179.1(3) . . . . ?
C26 C21 C22 C23 -177.2(3) . . . . ?
N4 C28 C29 C30 -172.5(3) . . . . ?
N4 C28 C29 C45 7.8(5) . . . . ?
N4 C28 C33 C32 173.0(3) . . . . ?
N4 C28 C33 C46 -4.6(5) . . . . ?
N4 C38 C39 C40 -178.6(4) . . . . ?
N4 C38 C43 C42 178.8(3) . . . . ?
O1 C47 C48 C49 -177.4(3) . . . . ?
O1 C47 C48 C53 0.4(5) . . . . ?
O1 C47 C48 K1 -93.0(3) . . . . ?
O1 C47 C52 C45 -1.8(5) . . . . ?
O1 C47 C52 C51 176.7(3) . . . . ?
O1 C47 C52 K1 88.6(3) . . . . ?
O2 C58 C59 C46 -1.4(5) . . . . ?
O2 C58 C59 C60 177.9(3) . . . . ?
O2 C58 C63 C62 -178.0(3) . . . . ?
O2 C58 C63 C64 -1.2(5) . . . . ?
C28 N4 C38 C39 -163.3(3) . . . . ?
C28 N4 C38 C43 15.5(5) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C28 C29 C45 C52 106.7(4) . . . . ?
C28 C33 C46 C59 -108.5(4) . . . . ?
C29 C28 C33 C32 -6.1(5) . . . . ?
C29 C28 C33 C46 176.3(3) . . . . ?
C29 C30 C31 C32 -5.1(5) . . . . ?
C29 C30 C31 C34 171.8(3) . . . . ?
C29 C45 C52 C47 -80.0(4) . . . . ?
C29 C45 C52 C51 101.4(4) . . . . ?
C29 C45 C52 K1 -153.3(3) . . . . ?
C30 C29 C45 C52 -73.0(4) . . . . ?
C30 C31 C32 C33 5.5(5) . . . . ?
C30 C31 C34 C35 39.8(5) . . . . ?
C30 C31 C34 C36 -76.9(5) . . . . ?
C30 C31 C34 C37 161.7(4) . . . . ?
C31 C32 C33 C28 -0.1(5) . . . . ?
C31 C32 C33 C46 177.4(3) . . . . ?
C32 C31 C34 C35 -143.4(4) . . . . ?
C32 C31 C34 C36 99.8(4) . . . . ?
C32 C31 C34 C37 -21.6(6) . . . . ?
C32 C33 C46 C59 74.0(4) . . . . ?
C33 C28 C29 C30 6.6(5) . . . . ?
C33 C28 C29 C45 -173.1(3) . . . . ?
C33 C46 C59 C58 67.2(4) . . . . ?
C33 C46 C59 C60 -112.1(4) . . . . ?
C34 C31 C32 C33 -171.3(3) . . . . ?
C38 N4 C28 C29 88.6(4) . . . . ?
C38 N4 C28 C33 -90.5(4) . . . . ?
C38 C39 C40 C41 -0.7(7) . . . . ?
C39 C38 C43 C42 -2.4(6) . . . . ?
C39 C40 C41 C42 -1.3(7) . . . . ?
C39 C40 C41 C44 178.2(4) . . . . ?
C40 C41 C42 C43 1.4(6) . . . . ?
C41 C42 C43 C38 0.4(6) . . . . ?
C43 C38 C39 C40 2.6(6) . . . . ?
C44 C41 C42 C43 -178.0(4) . . . . ?
C45 C29 C30 C31 178.8(3) . . . . ?
C46 C59 C60 C61 179.3(3) . . . . ?
C47 C48 C49 C50 1.0(6) . . . . ?
C47 C48 C53 C54 58.3(4) . . . . ?
C47 C48 C53 C55 -62.8(5) . . . . ?
C47 C48 C53 C56 177.7(3) . . . . ?
C48 C47 C52 C45 -176.4(3) . . . . ?
C48 C47 C52 C51 2.2(5) . . . . ?
C48 C47 C52 K1 -85.9(3) . . . . ?
C48 C49 C50 C51 1.4(7) . . . . ?
C48 C49 C50 C57 -178.8(5) . . . . ?
C49 C48 C53 C54 -123.9(4) . . . . ?
C49 C48 C53 C55 115.0(4) . . . . ?
C49 C48 C53 C56 -4.5(5) . . . . ?
C49 C50 C51 C52 -2.1(6) . . . . ?
C50 C51 C52 C45 179.0(4) . . . . ?
C50 C51 C52 C47 0.4(6) . . . . ?
C50 C51 C52 K1 72.5(4) . . . . ?
C52 C47 C48 C49 -2.8(5) . . . . ?
C52 C47 C48 C53 175.1(3) . . . . ?
C52 C47 C48 K1 81.7(3) . . . . ?
C53 C48 C49 C50 -176.9(4) . . . . ?
C57 C50 C51 C52 178.1(4) . . . . ?
C58 C59 C60 C61 0.0(5) . . . . ?
C58 C63 C64 C65 177.4(3) . . . . ?
C58 C63 C64 C66 56.9(5) . . . . ?
C58 C63 C64 C67 -63.6(4) . . . . ?
C59 C58 C63 C62 0.6(5) . . . . ?
C59 C58 C63 C64 177.4(3) . . . . ?
C59 C60 C61 C62 0.9(6) . . . . ?
C59 C60 C61 C68 -178.9(4) . . . . ?
C60 C61 C62 C63 -1.1(6) . . . . ?
C61 C62 C63 C58 0.4(5) . . . . ?
C61 C62 C63 C64 -176.7(4) . . . . ?
C62 C63 C64 C65 -5.8(5) . . . . ?
C62 C63 C64 C66 -126.3(4) . . . . ?
C62 C63 C64 C67 113.2(4) . . . . ?
C63 C58 C59 C46 -180.0(3) . . . . ?
C63 C58 C59 C60 -0.7(5) . . . . ?
C68 C61 C62 C63 178.7(4) . . . . ?
N5 V2 O3 C88 -37.1(4) . . . . ?
N5 V2 O4 C99 -23.5(6) . . . . ?
N5 C69 C70 C71 174.0(3) . . . . ?
N5 C69 C70 C86 -5.2(5) . . . . ?
N5 C69 C74 C73 -174.6(3) . . . . ?
N5 C69 C74 C87 -2.3(5) . . . . ?
N5 C79 C80 C81 179.0(3) . . . . ?
N5 C79 C84 C83 180.0(3) . . . . ?
O3 V2 O4 C99 -153.8(5) . . . . ?
O3 C88 C89 C90 -175.0(3) . . . . ?
O3 C88 C89 C94 1.4(6) . . . . ?
O3 C88 C93 C86 -2.2(5) . . . . ?
O3 C88 C93 C92 176.4(4) . . . . ?
O4 V2 O3 C88 87.7(4) . . . . ?
O4 C99 C100 C87 7.9(5) . . . . ?
O4 C99 C100 C101 -173.6(3) . . . . ?
O4 C99 C104 C103 171.8(3) . . . . ?
O4 C99 C104 C105 -12.9(5) . . . . ?
C69 V2 O3 C88 -3.6(4) . . . . ?
C69 V2 O4 C99 -51.3(5) . . . . ?
C69 N5 C79 C80 164.3(3) . . . . ?
C69 N5 C79 C84 -15.0(5) . . . . ?
C69 C70 C71 C72 0.0(6) . . . . ?
C69 C70 C86 C93 120.4(4) . . . . ?
C69 C74 C87 C100 -109.7(4) . . . . ?
C70 C69 C74 C73 -3.0(5) . . . . ?
C70 C69 C74 C87 169.3(3) . . . . ?
C70 C71 C72 C73 -1.7(6) . . . . ?
C70 C71 C72 C75 -178.2(3) . . . . ?
C70 C86 C93 C88 -72.9(4) . . . . ?
C70 C86 C93 C92 108.5(4) . . . . ?
C71 C70 C86 C93 -58.7(5) . . . . ?
C71 C72 C73 C74 1.0(6) . . . . ?
C71 C72 C75 C76 -120.1(4) . . . . ?
C71 C72 C75 C77 120.2(4) . . . . ?
C71 C72 C75 C78 1.1(5) . . . . ?
C72 C73 C74 C69 1.3(6) . . . . ?
C72 C73 C74 C87 -171.1(3) . . . . ?
C73 C72 C75 C76 63.5(5) . . . . ?
C73 C72 C75 C77 -56.2(5) . . . . ?
C73 C72 C75 C78 -175.4(3) . . . . ?
C73 C74 C87 C100 62.6(4) . . . . ?
C74 C69 C70 C71 2.4(5) . . . . ?
C74 C69 C70 C86 -176.8(3) . . . . ?
C74 C87 C100 C99 52.6(4) . . . . ?
C74 C87 C100 C101 -126.0(3) . . . . ?
C75 C72 C73 C74 177.7(3) . . . . ?
C79 N5 C69 V2 -169.1(3) . . . . ?
C79 N5 C69 C70 112.3(4) . . . . ?
C79 N5 C69 C74 -76.1(4) . . . . ?
C79 C80 C81 C82 0.6(6) . . . . ?
C80 C79 C84 C83 0.6(5) . . . . ?
C80 C81 C82 C83 1.5(6) . . . . ?
C80 C81 C82 C85 -176.9(4) . . . . ?
C81 C82 C83 C84 -2.5(6) . . . . ?
C82 C83 C84 C79 1.5(6) . . . . ?
C84 C79 C80 C81 -1.6(5) . . . . ?
C85 C82 C83 C84 175.9(4) . . . . ?
C86 C70 C71 C72 179.2(3) . . . . ?
C87 C100 C101 C102 177.3(3) . . . . ?
C88 C89 C90 C91 -1.8(7) . . . . ?
C88 C89 C94 C95 47.8(5) . . . . ?
C88 C89 C94 C96 -73.9(5) . . . . ?
C88 C89 C94 C97 169.2(4) . . . . ?
C89 C88 C93 C86 -179.7(3) . . . . ?
C89 C88 C93 C92 -1.1(6) . . . . ?
C89 C90 C91 C92 -0.3(7) . . . . ?
C89 C90 C91 C98 178.7(5) . . . . ?
C90 C89 C94 C95 -135.8(4) . . . . ?
C90 C89 C94 C96 102.4(4) . . . . ?
C90 C89 C94 C97 -14.5(5) . . . . ?
C90 C91 C92 C93 1.7(7) . . . . ?
C91 C92 C93 C86 177.6(4) . . . . ?
C91 C92 C93 C88 -1.0(6) . . . . ?
C93 C88 C89 C90 2.5(5) . . . . ?
C93 C88 C89 C94 178.9(4) . . . . ?
C94 C89 C90 C91 -178.4(4) . . . . ?
C98 C91 C92 C93 -177.3(5) . . . . ?
C99 C100 C101 C102 -1.3(5) . . . . ?
C99 C104 C105 C106 -56.9(4) . . . . ?
C99 C104 C105 C107 -174.3(3) . . . . ?
C99 C104 C105 C108 64.8(4) . . . . ?
C100 C99 C104 C103 -11.2(5) . . . . ?
C100 C99 C104 C105 164.1(3) . . . . ?
C100 C101 C102 C103 -4.9(5) . . . . ?
C100 C101 C102 C109 177.9(3) . . . . ?
C101 C102 C103 C104 2.9(5) . . . . ?
C102 C103 C104 C99 5.1(5) . . . . ?
C102 C103 C104 C105 -170.2(3) . . . . ?
C103 C104 C105 C106 118.2(4) . . . . ?
C103 C104 C105 C107 0.9(5) . . . . ?
C103 C104 C105 C108 -120.1(4) . . . . ?
C104 C99 C100 C87 -169.1(3) . . . . ?
C104 C99 C100 C101 9.4(5) . . . . ?
C109 C102 C103 C104 -179.9(4) . . . . ?
K1 N1 C4 C5 115.0(3) . . . . ?
K1 N1 C4 C9 -56.6(3) . . . . ?
K1 C4 C5 C6 -96.6(4) . . . . ?
K1 C4 C5 C10 81.2(4) . . . . ?
K1 C4 C9 C8 121.9(4) . . . . ?
K1 C4 C9 C11 -58.8(4) . . . . ?
K1 O1 C47 C48 91.4(3) . . . . ?
K1 O1 C47 C52 -83.1(3) . . . . ?
K1 C47 C48 C49 -84.5(3) . . . . ?
K1 C47 C48 C53 93.4(3) . . . . ?
K1 C47 C52 C45 -90.5(3) . . . . ?
K1 C47 C52 C51 88.1(3) . . . . ?
K1 C48 C49 C50 -63.5(5) . . . . ?
K1 C48 C53 C54 127.6(2) . . . . ?
K1 C48 C53 C55 6.5(3) . . . . ?
K1 C48 C53 C56 -113.0(3) . . . . ?
K1 O5 C111 C112 30.1(7) . . . . ?
C110 O5 C111 C112 -170.5(6) . . . . ?
O5 C111 C112 O6 -62.5(8) . . . . ?
C111 C112 O6 K1 60.6(6) . . . . ?
C111 C112 O6 C113 -78.0(6) . . . . ?
K2 O7 C115 C116 -75.1(5) . . . . ?
K2 O9 C119 C120 64.4(3) . . . . ?
K2 C119 C120 O10 -20.9(3) . . . . ?
K2 O11 C123 C124 -64.9(3) . . . . ?
K2 O13 C127 C128 34.9(4) . . . . ?
C114 O7 C115 C116 91.5(6) . . . . ?
O7 C115 C116 O8 62.5(7) . . . . ?
C115 C116 O8 K2 -5.6(6) . . . . ?
C115 C116 O8 C117 177.0(5) . . . . ?
C118 O9 C119 K2 124.5(4) . . . . ?
C118 O9 C119 C120 -171.2(4) . . . . ?
O9 C119 C120 O10 -64.1(4) . . . . ?
C119 C120 O10 K2 29.5(4) . . . . ?
C119 C120 O10 C121 -172.0(3) . . . . ?
C122 O11 C123 C124 175.7(3) . . . . ?
O11 C123 C124 O12 67.4(4) . . . . ?
C123 C124 O12 K2 -33.3(4) . . . . ?
C123 C124 O12 C125 171.6(4) . . . . ?
C126 O13 C127 C128 -170.5(4) . . . . ?
O13 C127 C128 O14 -66.8(4) . . . . ?
C127 C128 O14 K2 62.5(4) . . . . ?
C127 C128 O14 C129 -174.7(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 569 116 ' '
2 0.387 0.071 0.912 8 0 ' '
3 0.500 0.500 0.500 50 1 ' '
4 0.613 0.929 0.088 9 0 ' '

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains two hexane molecules which have been 
treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQEEZE/PLATON.
;
