#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:27:32 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/11/7701166.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_7701166
loop_
_publ_author_name
'Chen, Fanghui'
'Gao, Zhiguo'
'You, Chaoqun'
'Wu, Hongshuai'
'Li, Yaojia'
'He, Xiaotong'
'Zhang, Yuchen'
'Zhang, Yaan'
'Sun, Baiwang'
_publ_section_title
;
 Three peroxidovanadium(v) compounds mediated by transition metal cations
 for enhanced anticancer activity.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15160
_journal_page_last               15169
_journal_paper_doi               10.1039/c9dt03378e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C12 H16 K2 N4 O18 V2'
_chemical_formula_weight         685.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-13 deposited with the CCDC.    2019-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.717(4)
_cell_length_b                   7.8360(16)
_cell_length_c                   15.792(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     2542.5(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_number            4677
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.530
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_correction_T_min  0.8026
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0753
_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)+(0.1035P)²+4.7446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3275
_reflns_number_total             4677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03378e2.cif
_cod_data_source_block           X
_cod_depositor_comments
'Adding full bibliography for 7701164--7701166.cif.'
_cod_database_code               7701166
_shelx_shelxl_version_number     2014/7
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
K3 K 0.56176(8) 0.9795(3) 0.91071(10) 0.0592(5) Uani 1 1 d . .
O18 O 0.9261(2) 0.6999(6) 0.6180(3) 0.0412(11) Uani 1 1 d . .
O9 O 0.9660(2) 0.6654(7) 0.5084(3) 0.0525(13) Uani 1 1 d . .
C56 C 0.9204(3) 0.6862(8) 0.5347(4) 0.0378(15) Uani 1 1 d . .
V V 0.66553(6) 1.30036(14) 0.82974(6) 0.0380(3) Uani 1 1 d . .
V1 V 0.84478(5) 0.68826(12) 0.65550(6) 0.0317(3) Uani 1 1 d . .
K2 K 0.94685(7) 0.99920(18) 0.84386(8) 0.0413(4) Uani 1 1 d . .
O2 O 0.5601(3) 1.4266(9) 0.5779(3) 0.0755(18) Uani 1 1 d . .
O5 O 0.6379(2) 1.0377(6) 0.7998(3) 0.0452(11) Uani 1 1 d . .
O7 O 0.6513(3) 0.7270(7) 0.5374(3) 0.0535(13) Uani 1 1 d . .
O8 O 0.7561(2) 1.2005(5) 0.8928(2) 0.0379(10) Uani 1 1 d . .
O10 O 0.6578(3) 1.2611(8) 0.9430(3) 0.0687(16) Uani 1 1 d . .
O12 O 0.5890(2) 1.3313(6) 0.7157(3) 0.0450(11) Uani 1 1 d . .
O14 O 0.8635(3) 0.9673(5) 0.6648(3) 0.0446(12) Uani 1 1 d . .
O20 O 0.8276(2) 0.4938(5) 0.6253(3) 0.0419(11) Uani 1 1 d . .
O21 O 0.6911(3) 1.4897(6) 0.8322(3) 0.0537(13) Uani 1 1 d . .
O22 O 0.7504(2) 0.7507(6) 0.6332(3) 0.0444(11) Uani 1 1 d . .
O23 O 0.8584(2) 1.1921(5) 0.8944(3) 0.0435(11) Uani 1 1 d . .
O24 O 0.9081(3) 0.6719(6) 0.7680(3) 0.0473(12) Uani 1 1 d . .
O25 O 1.0344(3) 0.8489(6) 0.7511(3) 0.0541(13) Uani 1 1 d . .
O26 O 0.5309(4) 0.6726(11) 0.7802(7) 0.125(3) Uani 1 1 d . U
O81 O 0.5985(3) 1.3162(7) 0.8795(3) 0.0604(14) Uani 1 1 d . .
O88 O 0.8444(3) 0.6948(6) 0.7720(3) 0.0522(13) Uani 1 1 d . .
N1 N 0.7037(2) 1.2393(6) 0.7216(3) 0.0312(11) Uani 1 1 d . .
N2 N 0.8088(3) 0.7721(6) 0.5171(3) 0.0329(12) Uani 1 1 d . .
N3 N 0.8869(3) 1.1787(7) 0.5832(4) 0.0519(16) Uani 1 1 d . .
H3A H 0.9115 1.2305 0.6300 0.062 Uiso 1 1 d R U
H3B H 0.8814 1.2206 0.5309 0.062 Uiso 1 1 d R U
N11 N 0.6182(3) 0.8274(8) 0.6937(4) 0.0597(17) Uani 1 1 d . .
H11C H 0.6181 0.7523 0.7359 0.072 Uiso 1 1 d R U
H11D H 0.6402 0.7846 0.6599 0.072 Uiso 1 1 d R U
H11E H 0.5775 0.8491 0.6597 0.072 Uiso 1 1 d R U
C1 C 0.5994(3) 1.3725(9) 0.6437(5) 0.0448(16) Uani 1 1 d . .
C2 C 0.8580(3) 1.0364(7) 0.5915(4) 0.0360(14) Uani 1 1 d . .
C3 C 0.8109(4) 0.9583(7) 0.5083(4) 0.0439(17) Uani 1 1 d . .
H3C H 0.7678 1.0053 0.4984 0.053 Uiso 1 1 calc R U
H3D H 0.8242 0.9867 0.4570 0.053 Uiso 1 1 calc R U
C4 C 0.6707(3) 1.3591(9) 0.6501(4) 0.0430(16) Uani 1 1 d . .
H4A H 0.6741 1.3194 0.5936 0.052 Uiso 1 1 calc R U
H4B H 0.6912 1.4705 0.6628 0.052 Uiso 1 1 calc R U
C5 C 0.7106(4) 0.7339(8) 0.5519(4) 0.0409(16) Uani 1 1 d . .
C6 C 0.6465(3) 0.9715(8) 0.7320(4) 0.0368(14) Uani 1 1 d . .
C7 C 0.8516(3) 0.6857(8) 0.4735(4) 0.0347(14) Uani 1 1 d . .
H7A H 0.8488 0.7440 0.4182 0.042 Uiso 1 1 d R U
H7B H 0.8371 0.5689 0.4590 0.042 Uiso 1 1 d R U
C9 C 0.7410(3) 0.7059(9) 0.4806(4) 0.0393(15) Uani 1 1 d . .
H9A H 0.7412 0.5853 0.4667 0.047 Uiso 1 1 calc R U
H9B H 0.7171 0.7668 0.4265 0.047 Uiso 1 1 calc R U
C10 C 0.6918(4) 1.0620(8) 0.6930(4) 0.0384(15) Uani 1 1 d . .
H10A H 0.7330 1.0016 0.7102 0.046 Uiso 1 1 calc R U
H10B H 0.6736 1.0587 0.6283 0.046 Uiso 1 1 calc R U
C11 C 0.7766(3) 1.2725(8) 0.7597(3) 0.0355(14) Uani 1 1 d . .
H11A H 0.7993 1.2097 0.7259 0.043 Uiso 1 1 calc R U
H11B H 0.7855 1.3931 0.7562 0.043 Uiso 1 1 calc R U
C35 C 0.7993(4) 1.2144(8) 0.8563(4) 0.0442(17) Uani 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 0.0033 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'
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
O2 K3 O2 70.38(18) 2_646 4_586
O2 K3 O7 109.03(18) 2_646 4_576
O2 K3 O7 72.04(18) 4_586 4_576
O2 K3 O5 147.28(16) 2_646 .
O2 K3 O5 138.47(17) 4_586 .
O7 K3 O5 97.29(15) 4_576 .
O2 K3 O81 118.8(2) 2_646 .
O2 K3 O81 90.58(18) 4_586 .
O7 K3 O81 119.35(17) 4_576 .
O5 K3 O81 59.12(14) . .
O2 K3 O10 137.85(19) 2_646 .
O2 K3 O10 82.14(16) 4_586 .
O7 K3 O10 91.17(17) 4_576 .
O5 K3 O10 57.54(13) . .
O81 K3 O10 28.20(16) . .
O2 K3 O26 85.5(2) 2_646 .
O2 K3 O26 141.2(2) 4_586 .
O7 K3 O26 88.7(2) 4_576 .
O5 K3 O26 75.82(17) . .
O81 K3 O26 128.11(18) . .
O10 K3 O26 132.95(17) . .
O2 K3 O26 79.55(18) 2_646 2_656
O2 K3 O26 123.0(2) 4_586 2_656
O7 K3 O26 164.89(17) 4_576 2_656
O5 K3 O26 70.87(16) . 2_656
O81 K3 O26 63.30(18) . 2_656
O10 K3 O26 90.14(18) . 2_656
O26 K3 O26 79.42(11) . 2_656
O2 K3 C1 18.25(15) 2_646 2_646
O2 K3 C1 88.63(17) 4_586 2_646
O7 K3 C1 116.92(17) 4_576 2_646
O5 K3 C1 130.01(16) . 2_646
O81 K3 C1 120.28(18) . 2_646
O10 K3 C1 146.07(19) . 2_646
O26 K3 C1 70.09(19) . 2_646
O26 K3 C1 67.83(18) 2_656 2_646
O2 K3 V 143.11(17) 2_646 .
O2 K3 V 109.53(15) 4_586 .
O7 K3 V 105.54(12) 4_576 .
O5 K3 V 33.16(10) . .
O81 K3 V 27.40(10) . .
O10 K3 V 28.20(8) . .
O26 K3 V 108.01(14) . .
O26 K3 V 69.92(13) 2_656 .
C1 K3 V 137.29(13) 2_646 .
O2 K3 K3 35.27(11) 2_646 3_677
O2 K3 K3 35.11(11) 4_586 3_677
O7 K3 K3 90.58(11) 4_576 3_677
O5 K3 K3 166.56(13) . 3_677
O81 K3 K3 107.50(12) . 3_677
O10 K3 K3 111.64(11) . 3_677
O26 K3 K3 115.40(15) . 3_677
O26 K3 K3 102.91(14) 2_656 3_677
C1 K3 K3 53.52(12) 2_646 3_677
V K3 K3 133.90(8) . 3_677
C56 O18 V1 119.3(4) . .
C56 O18 K2 86.5(4) . 2_746
V1 O18 K2 136.92(18) . 2_746
C56 O9 K2 100.6(4) . 2_746
C56 O9 K2 119.4(4) . 4_575
K2 O9 K2 114.48(17) 2_746 4_575
O9 C56 O18 123.3(6) . .
O9 C56 C7 122.6(5) . .
O18 C56 C7 113.9(5) . .
O9 C56 K2 58.0(3) . 2_746
O18 C56 K2 70.2(3) . 2_746
C7 C56 K2 153.0(4) . 2_746
O21 V O81 104.1(3) . .
O21 V O10 105.7(3) . .
O81 V O10 44.6(2) . .
O21 V O12 95.2(2) . .
O81 V O12 80.8(2) . .
O10 V O12 124.4(2) . .
O21 V O8 94.1(2) . .
O81 V O8 125.2(2) . .
O10 V O8 80.9(2) . .
O12 V O8 148.99(17) . .
O21 V O5 166.8(2) . .
O81 V O5 87.5(2) . .
O10 V O5 87.0(2) . .
O12 V O5 80.16(19) . .
O8 V O5 84.11(18) . .
O21 V N1 90.3(2) . .
O81 V N1 152.8(2) . .
O10 V N1 152.3(2) . .
O12 V N1 75.02(18) . .
O8 V N1 75.41(17) . .
O5 V N1 76.57(17) . .
O21 V K3 147.32(18) . .
O81 V K3 44.46(18) . .
O10 V K3 48.3(2) . .
O12 V K3 88.48(14) . .
O8 V K3 99.29(12) . .
O5 V K3 45.50(11) . .
N1 V K3 121.85(14) . .
O20 V1 O88 104.3(2) . .
O20 V1 O24 104.3(2) . .
O88 V1 O24 44.9(2) . .
O20 V1 O22 93.0(2) . .
O88 V1 O22 80.5(2) . .
O24 V1 O22 125.10(18) . .
O20 V1 O18 95.5(2) . .
O88 V1 O18 125.0(2) . .
O24 V1 O18 80.72(19) . .
O22 V1 O18 149.59(17) . .
O20 V1 N2 90.84(19) . .
O88 V1 N2 151.6(2) . .
O24 V1 N2 153.3(2) . .
O22 V1 N2 74.78(18) . .
O18 V1 N2 75.96(18) . .
O20 V1 O14 167.20(17) . .
O88 V1 O14 88.07(19) . .
O24 V1 O14 86.67(19) . .
O22 V1 O14 85.79(19) . .
O18 V1 O14 79.53(18) . .
N2 V1 O14 76.53(17) . .
O20 V1 K2 146.56(16) . .
O88 V1 K2 53.88(17) . .
O24 V1 K2 42.30(15) . .
O22 V1 K2 105.85(13) . .
O18 V1 K2 82.12(12) . .
N2 V1 K2 120.38(14) . .
O14 V1 K2 44.98(11) . .
O23 K2 O9 81.40(15) . 2_756
O23 K2 O9 83.81(14) . 4_576
O9 K2 O9 65.52(17) 2_756 4_576
O23 K2 O14 93.28(14) . .
O9 K2 O14 155.91(14) 2_756 .
O9 K2 O14 137.59(15) 4_576 .
O23 K2 O24 118.56(15) . .
O9 K2 O24 142.97(15) 2_756 .
O9 K2 O24 84.87(14) 4_576 .
O14 K2 O24 59.52(13) . .
O23 K2 O25 165.97(14) . .
O9 K2 O25 103.03(15) 2_756 .
O9 K2 O25 110.19(15) 4_576 .
O14 K2 O25 77.21(14) . .
O24 K2 O25 65.56(13) . .
O23 K2 O18 109.26(14) . 2_756
O9 K2 O18 43.56(12) 2_756 2_756
O9 K2 O18 101.54(14) 4_576 2_756
O14 K2 O18 119.06(13) . 2_756
O24 K2 O18 132.18(14) . 2_756
O25 K2 O18 67.87(13) . 2_756
O23 K2 O88 92.39(14) . .
O9 K2 O88 147.52(13) 2_756 .
O9 K2 O88 82.17(13) 4_576 .
O14 K2 O88 55.61(12) . .
O24 K2 O88 26.19(13) . .
O25 K2 O88 90.67(13) . .
O18 K2 O88 158.27(13) 2_756 .
O23 K2 O25 82.72(13) . 2_756
O9 K2 O25 80.73(13) 2_756 2_756
O9 K2 O25 145.13(14) 4_576 2_756
O14 K2 O25 75.28(13) . 2_756
O24 K2 O25 129.65(12) . 2_756
O25 K2 O25 84.86(8) . 2_756
O18 K2 O25 53.93(13) 2_756 2_756
O88 K2 O25 130.34(12) . 2_756
O23 K2 C56 98.63(15) . 2_756
O9 K2 C56 21.32(13) 2_756 2_756
O9 K2 C56 79.86(15) 4_576 2_756
O14 K2 C56 141.94(15) . 2_756
O24 K2 C56 137.84(16) . 2_756
O25 K2 C56 83.32(14) . 2_756
O18 K2 C56 23.27(12) 2_756 2_756
O88 K2 C56 157.72(15) . 2_756
O25 K2 C56 70.63(15) 2_756 2_756
O23 K2 V1 106.49(11) . .
O9 K2 V1 168.99(12) 2_756 .
O9 K2 V1 107.09(11) 4_576 .
O14 K2 V1 33.65(9) . .
O24 K2 V1 26.23(9) . .
O25 K2 V1 71.17(10) . .
O18 K2 V1 135.98(9) 2_756 .
O88 K2 V1 27.64(7) . .
O25 K2 V1 107.54(9) 2_756 .
C56 K2 V1 154.44(11) 2_756 .
O23 K2 K2 81.20(10) . 3_777
O9 K2 K2 32.79(10) 2_756 3_777
O9 K2 K2 32.74(10) 4_576 3_777
O14 K2 K2 169.03(12) . 3_777
O24 K2 K2 114.91(10) . 3_777
O25 K2 K2 109.83(11) . 3_777
O18 K2 K2 71.85(8) 2_756 3_777
O88 K2 K2 114.85(9) . 3_777
O25 K2 K2 113.11(10) 2_756 3_777
C56 K2 K2 48.83(10) 2_756 3_777
V1 K2 K2 139.29(6) . 3_777
C1 O2 K3 115.5(4) . 2_656
C1 O2 K3 134.8(5) . 4_585
K3 O2 K3 109.62(18) 2_656 4_585
C6 O5 V 118.3(4) . .
C6 O5 K3 138.2(4) . .
V O5 K3 101.34(16) . .
C5 O7 K3 126.7(4) . 4_575
C35 O8 V 119.1(4) . .
O81 O10 V 67.5(3) . .
O81 O10 K3 71.2(3) . .
V O10 K3 103.5(2) . .
C1 O12 V 119.5(4) . .
C2 O14 V1 113.9(4) . .
C2 O14 K2 136.5(4) . .
V1 O14 K2 101.36(15) . .
C5 O22 V1 117.3(4) . .
C35 O23 K2 130.1(4) . .
O88 O24 V1 66.7(3) . .
O88 O24 K2 91.5(3) . .
V1 O24 K2 111.48(19) . .
K2 O25 K2 139.57(17) . 2_746
K3 O26 K3 151.3(3) . 2_646
O10 O81 V 68.0(3) . .
O10 O81 K3 80.6(3) . .
V O81 K3 108.1(2) . .
O24 O88 V1 68.4(2) . .
O24 O88 K2 62.3(3) . .
V1 O88 K2 98.5(2) . .
C10 N1 C4 112.2(5) . .
C10 N1 C11 110.1(5) . .
C4 N1 C11 112.4(5) . .
C10 N1 V 112.2(3) . .
C4 N1 V 104.3(4) . .
C11 N1 V 105.3(3) . .
C3 N2 C7 111.4(5) . .
C3 N2 C9 111.5(5) . .
C7 N2 C9 110.4(4) . .
C3 N2 V1 112.6(3) . .
C7 N2 V1 104.7(3) . .
C9 N2 V1 105.9(3) . .
C2 N3 H3A 120.1 . .
C2 N3 H3B 119.9 . .
H3A N3 H3B 120.0 . .
C6 N11 H11C 109.5 . .
C6 N11 H11D 109.4 . .
H11C N11 H11D 109.5 . .
C6 N11 H11E 109.5 . .
H11C N11 H11E 109.5 . .
H11D N11 H11E 109.5 . .
O2 C1 O12 126.0(6) . .
O2 C1 C4 120.6(6) . .
O12 C1 C4 113.2(6) . .
O2 C1 K3 46.2(4) . 2_656
O12 C1 K3 79.9(4) . 2_656
C4 C1 K3 165.4(4) . 2_656
O14 C2 N3 124.0(6) . .
O14 C2 C3 117.8(5) . .
N3 C2 C3 118.1(5) . .
N2 C3 C2 110.7(5) . .
N2 C3 H3C 109.5 . .
C2 C3 H3C 109.5 . .
N2 C3 H3D 109.5 . .
C2 C3 H3D 109.5 . .
H3C C3 H3D 108.1 . .
N1 C4 C1 109.2(5) . .
N1 C4 H4A 109.8 . .
C1 C4 H4A 109.8 . .
N1 C4 H4B 109.8 . .
C1 C4 H4B 109.8 . .
H4A C4 H4B 108.3 . .
O7 C5 O22 120.4(6) . .
O7 C5 C9 122.9(6) . .
O22 C5 C9 116.3(6) . .
O5 C6 N11 124.1(6) . .
O5 C6 C10 117.0(5) . .
N11 C6 C10 118.9(5) . .
N2 C7 C56 110.1(5) . .
N2 C7 H7A 109.7 . .
C56 C7 H7A 109.7 . .
N2 C7 H7B 109.6 . .
C56 C7 H7B 109.5 . .
H7A C7 H7B 108.2 . .
N2 C9 C5 106.2(5) . .
N2 C9 H9A 110.5 . .
C5 C9 H9A 110.5 . .
N2 C9 H9B 110.5 . .
C5 C9 H9B 110.5 . .
H9A C9 H9B 108.7 . .
N1 C10 C6 113.5(5) . .
N1 C10 H10A 108.9 . .
C6 C10 H10A 108.9 . .
N1 C10 H10B 108.9 . .
C6 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C35 C11 N1 107.8(5) . .
C35 C11 H11A 110.2 . .
N1 C11 H11A 110.2 . .
C35 C11 H11B 110.2 . .
N1 C11 H11B 110.2 . .
H11A C11 H11B 108.5 . .
O23 C35 O8 125.0(6) . .
O23 C35 C11 118.7(6) . .
O8 C35 C11 116.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K3 O2 2.741(6) 2_646
K3 O2 2.752(5) 4_586
K3 O7 2.807(5) 4_576
K3 O5 2.808(4) .
K3 O81 2.845(6) .
K3 O10 2.964(7) .
K3 O26 3.097(10) .
K3 O26 3.390(11) 2_656
K3 C1 3.426(7) 2_646
K3 V 3.860(2) .
K3 K3 4.489(3) 3_677
O18 C56 1.286(6) .
O18 V1 2.038(5) .
O18 K2 3.062(5) 2_746
O9 C56 1.202(8) .
O9 K2 2.804(5) 2_746
O9 K2 2.808(5) 4_575
C56 C7 1.495(9) .
C56 K2 3.249(7) 2_746
V O21 1.580(5) .
V O81 1.870(5) .
V O10 1.876(4) .
V O12 2.032(5) .
V O8 2.050(5) .
V O5 2.153(5) .
V N1 2.179(4) .
V1 O20 1.604(4) .
V1 O88 1.843(4) .
V1 O24 1.865(5) .
V1 O22 2.024(5) .
V1 N2 2.170(4) .
V1 O14 2.220(4) .
V1 K2 3.9277(19) .
K2 O23 2.758(5) .
K2 O9 2.804(5) 2_756
K2 O9 2.808(5) 4_576
K2 O14 2.832(5) .
K2 O24 2.840(5) .
K2 O25 2.992(5) .
K2 O18 3.062(5) 2_756
K2 O88 3.208(6) .
K2 O25 3.212(5) 2_756
K2 C56 3.249(7) 2_756
K2 K2 4.720(3) 3_777
O2 C1 1.189(8) .
O2 K3 2.741(6) 2_656
O2 K3 2.752(5) 4_585
O5 C6 1.257(7) .
O7 C5 1.235(8) .
O7 K3 2.808(5) 4_575
O8 C35 1.257(8) .
O10 O81 1.420(8) .
O12 C1 1.270(7) .
O14 C2 1.247(7) .
O22 C5 1.302(8) .
O23 C35 1.239(8) .
O24 O88 1.416(7) .
O25 K2 3.212(5) 2_746
O26 K3 3.390(11) 2_646
N1 C10 1.457(7) .
N1 C4 1.466(7) .
N1 C11 1.522(8) .
N2 C3 1.468(7) .
N2 C7 1.487(7) .
N2 C9 1.489(8) .
N3 C2 1.308(8) .
N3 H3A 0.8600 .
N3 H3B 0.8599 .
N11 C6 1.334(8) .
N11 H11C 0.8900 .
N11 H11D 0.8901 .
N11 H11E 0.8900 .
C1 C4 1.523(9) .
C1 K3 3.426(7) 2_656
C2 C3 1.509(9) .
C3 H3C 0.9700 .
C3 H3D 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C9 1.495(8) .
C6 C10 1.497(9) .
C7 H7A 0.9699 .
C7 H7B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C35 1.512(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
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_4
K2 O9 C56 O18 27.4(7) 2_746 .
K2 O9 C56 O18 153.5(5) 4_575 .
K2 O9 C56 C7 -147.9(5) 2_746 .
K2 O9 C56 C7 -21.8(8) 4_575 .
K2 O9 C56 K2 126.1(4) 4_575 2_746
V1 O18 C56 O9 -168.1(5) . .
K2 O18 C56 O9 -24.5(6) 2_746 .
V1 O18 C56 C7 7.6(7) . .
K2 O18 C56 C7 151.2(5) 2_746 .
V1 O18 C56 K2 -143.6(3) . 2_746
O21 V O10 O81 94.3(4) . .
O12 V O10 O81 -13.5(5) . .
O8 V O10 O81 -173.9(4) . .
O5 V O10 O81 -89.4(4) . .
N1 V O10 O81 -142.6(5) . .
K3 V O10 O81 -62.8(3) . .
O21 V O10 K3 157.1(2) . .
O81 V O10 K3 62.8(3) . .
O12 V O10 K3 49.3(3) . .
O8 V O10 K3 -111.2(2) . .
O5 V O10 K3 -26.7(2) . .
N1 V O10 K3 -79.8(5) . .
O20 V1 O24 O88 -96.1(3) . .
O22 V1 O24 O88 8.1(4) . .
O18 V1 O24 O88 170.5(3) . .
N2 V1 O24 O88 141.2(4) . .
O14 V1 O24 O88 90.6(3) . .
K2 V1 O24 O88 82.1(3) . .
O20 V1 O24 K2 -178.1(2) . .
O88 V1 O24 K2 -82.1(3) . .
O22 V1 O24 K2 -73.9(3) . .
O18 V1 O24 K2 88.5(2) . .
N2 V1 O24 K2 59.1(5) . .
O14 V1 O24 K2 8.5(2) . .
K3 O10 O81 V -114.06(19) . .
V O10 O81 K3 114.06(19) . .
O21 V O81 O10 -98.2(4) . .
O12 V O81 O10 168.8(4) . .
O8 V O81 O10 7.3(5) . .
O5 V O81 O10 88.3(4) . .
N1 V O81 O10 141.8(5) . .
K3 V O81 O10 71.4(3) . .
O21 V O81 K3 -169.6(2) . .
O10 V O81 K3 -71.4(3) . .
O12 V O81 K3 97.3(2) . .
O8 V O81 K3 -64.1(3) . .
O5 V O81 K3 16.9(2) . .
N1 V O81 K3 70.4(5) . .
K2 O24 O88 V1 112.78(16) . .
V1 O24 O88 K2 -112.78(16) . .
O20 V1 O88 O24 96.0(3) . .
O22 V1 O88 O24 -173.3(3) . .
O18 V1 O88 O24 -11.4(4) . .
N2 V1 O88 O24 -143.6(4) . .
O14 V1 O88 O24 -87.2(3) . .
K2 V1 O88 O24 -55.6(3) . .
O20 V1 O88 K2 151.6(2) . .
O24 V1 O88 K2 55.6(3) . .
O22 V1 O88 K2 -117.68(19) . .
O18 V1 O88 K2 44.2(3) . .
N2 V1 O88 K2 -88.0(5) . .
O14 V1 O88 K2 -31.62(17) . .
K3 O2 C1 O12 3.2(11) 2_656 .
K3 O2 C1 O12 -178.0(5) 4_585 .
K3 O2 C1 C4 -172.1(5) 2_656 .
K3 O2 C1 C4 6.7(12) 4_585 .
K3 O2 C1 K3 178.8(11) 4_585 2_656
V O12 C1 O2 -164.3(7) . .
V O12 C1 C4 11.4(8) . .
V O12 C1 K3 -161.9(3) . 2_656
V1 O14 C2 N3 -155.6(6) . .
K2 O14 C2 N3 -14.3(11) . .
V1 O14 C2 C3 29.6(7) . .
K2 O14 C2 C3 170.9(4) . .
C7 N2 C3 C2 -97.2(6) . .
C9 N2 C3 C2 138.8(5) . .
V1 N2 C3 C2 20.0(7) . .
O14 C2 C3 N2 -33.9(9) . .
N3 C2 C3 N2 151.0(6) . .
C10 N1 C4 C1 79.8(6) . .
C11 N1 C4 C1 -155.4(5) . .
V N1 C4 C1 -41.8(6) . .
O2 C1 C4 N1 -161.0(7) . .
O12 C1 C4 N1 23.1(8) . .
K3 C1 C4 N1 175.9(16) 2_656 .
K3 O7 C5 O22 -141.9(5) 4_575 .
K3 O7 C5 C9 31.6(9) 4_575 .
V1 O22 C5 O7 161.5(5) . .
V1 O22 C5 C9 -12.4(7) . .
V O5 C6 N11 -163.3(6) . .
K3 O5 C6 N11 -4.1(11) . .
V O5 C6 C10 16.9(8) . .
K3 O5 C6 C10 176.1(4) . .
C3 N2 C7 C56 81.9(6) . .
C9 N2 C7 C56 -153.5(5) . .
V1 N2 C7 C56 -40.0(5) . .
O9 C56 C7 N2 -160.3(6) . .
O18 C56 C7 N2 23.9(7) . .
K2 C56 C7 N2 117.0(7) 2_746 .
C3 N2 C9 C5 -80.8(6) . .
C7 N2 C9 C5 154.7(5) . .
V1 N2 C9 C5 41.9(5) . .
O7 C5 C9 N2 164.4(6) . .
O22 C5 C9 N2 -21.9(7) . .
C4 N1 C10 C6 -106.9(6) . .
C11 N1 C10 C6 127.1(6) . .
V N1 C10 C6 10.2(7) . .
O5 C6 C10 N1 -18.0(9) . .
N11 C6 C10 N1 162.2(6) . .
C10 N1 C11 C35 -82.8(5) . .
C4 N1 C11 C35 151.3(5) . .
V N1 C11 C35 38.3(5) . .
K2 O23 C35 O8 130.9(5) . .
K2 O23 C35 C11 -52.7(8) . .
V O8 C35 O23 164.4(5) . .
V O8 C35 C11 -12.1(7) . .
N1 C11 C35 O23 163.4(5) . .
N1 C11 C35 O8 -19.9(7) . .
