#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:39:13 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268607 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/87/7128706.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_7128706
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         '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
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-02-22
_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                96.746(2)
_cell_angle_beta                 116.027(2)
_cell_angle_gamma                94.642(2)
_cell_formula_units_Z            2
_cell_length_a                   16.1228(3)
_cell_length_b                   17.1683(4)
_cell_length_c                   17.5730(6)
_cell_measurement_reflns_used    13893
_cell_measurement_temperature    123
_cell_measurement_theta_max      74.1350
_cell_measurement_theta_min      2.8220
_cell_volume                     4292.6(2)
_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)'
_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_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_source                   'rotating anode X-ray generator'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_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
_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.
;
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.073
_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_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0775
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11719
_reflns_number_total             17765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03463d2.cif
_cod_data_source_block           v_ono_indigo_k2_dme
_cod_depositor_comments
'Adding full bibliography for 7128700--7128707.cif.'
_cod_database_code               7128706
_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.
;
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.821
_platon_squeeze_void_probe_radius 1.20
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 0.63691(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 . . . . .
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 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_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_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 ' '
