#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:39:13 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128700.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128700
loop_
_publ_author_name
'Hasegawa, Sui'
'Ishida, Yutaka'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Systematic reductive oligomerization of isocyanides with a vanadium(ii)
 complex.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8296
_journal_page_last               8299
_journal_paper_doi               10.1039/d1cc03463d
_journal_volume                  57
_journal_year                    2021
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-03-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                94.2910(10)
_cell_angle_beta                 106.0750(10)
_cell_angle_gamma                116.4360(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0496(2)
_cell_length_b                   13.9185(2)
_cell_length_c                   20.5273(3)
_cell_measurement_reflns_used    26811
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      76.3990
_cell_measurement_theta_min      3.6370
_cell_volume                     3121.81(9)
_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)'
_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_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_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_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
_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_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0396
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12092
_reflns_number_total             12949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03463d2.cif
_cod_data_source_block           v_ono_cn_k_crypt
_cod_depositor_comments
'Adding full bibliography for 7128700--7128707.cif.'
_cod_original_cell_volume        3121.80(8)
_cod_database_code               7128700
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
