#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:40:53 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/71/7227152.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_7227152
loop_
_publ_author_name
'Guo, Hai-Yang'
'Zhang, Ting-Ting'
'Lin, Po-Han'
'Xiao-Zhang, Xiao-Zhang'
'Cui, Xiao-Bing'
'Huo, Qi-Sheng'
'Xu, Ji-Qing'
_publ_section_title
;
 Preparation, structure and characterization of a series of vanadates
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              265
_journal_paper_doi               10.1039/C6CE02205G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C51 H82 Cl N16 O42 V16 Zn3.5'
_chemical_formula_weight         2670.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-13 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.6560(10)
_cell_angle_beta                 92.9500(10)
_cell_angle_gamma                110.7850(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3655(9)
_cell_length_b                   17.7584(11)
_cell_length_c                   21.0540(14)
_cell_measurement_reflns_used    6615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5389
_cell_measurement_theta_min      2.3836
_cell_volume                     4410.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28362
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         1.877
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.880
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1186
_refine_ls_number_reflns         20617
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0604
_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)+(0.0860P)²+6.8878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13776
_reflns_number_total             20617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02205g2.cif
_cod_data_source_block           shelx_1
_cod_depositor_comments
'Adding full bibliography for 7227152--7227155.cif.'
_cod_original_formula_sum        'C51 H82 Cl N16 O42 V16 Zn3.50'
_cod_database_code               7227152
_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.
;
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.707
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
V1 V 0.65873(7) 0.97835(5) -0.11369(4) 0.01886(18) Uani 1 1 d . . .
V2 V 0.42620(7) 0.88742(6) -0.24856(5) 0.02180(19) Uani 1 1 d . . .
V3 V 0.82624(7) 1.10979(6) -0.15916(5) 0.0224(2) Uani 1 1 d . . .
V4 V 0.73597(8) 0.79525(6) -0.15934(5) 0.0237(2) Uani 1 1 d . . .
V5 V 0.52013(7) 0.79479(6) -0.18329(5) 0.0232(2) Uani 1 1 d . . .
V6 V 0.75709(8) 1.07417(6) -0.33305(5) 0.0259(2) Uani 1 1 d . . .
V7 V 0.60856(8) 1.07816(6) -0.23035(5) 0.0224(2) Uani 1 1 d . . .
V8 V 0.92959(8) 0.99478(6) -0.14121(5) 0.0251(2) Uani 1 1 d . . .
V9 V 0.54882(8) 0.92025(6) -0.39406(4) 0.0241(2) Uani 1 1 d . . .
V10 V 0.45073(8) 0.75929(6) -0.35860(5) 0.0284(2) Uani 1 1 d . . .
V11 V 0.97183(8) 1.01608(6) -0.27637(5) 0.0278(2) Uani 1 1 d . . .
V12 V 0.65688(9) 0.69352(6) -0.30112(5) 0.0307(2) Uani 1 1 d . . .
V13 V 0.82496(9) 0.94097(7) -0.41027(5) 0.0344(2) Uani 1 1 d . . .
V14 V 0.62906(11) 0.73912(8) -0.42597(5) 0.0435(3) Uani 1 1 d . . .
V15 V 0.84959(12) 0.79292(10) -0.39743(7) 0.0428(3) Uani 0.8 1 d . . P
V16 V 0.92716(12) 0.82644(9) -0.23669(8) 0.0415(3) Uani 0.8 1 d . . P
V17 V 0.8896(2) 0.8317(2) -0.29609(14) 0.0410(7) Uani 0.4 1 d D . P
O35 O 0.4463(3) 0.8707(2) -0.33933(18) 0.0239(8) Uani 1 1 d . . .
O34 O 0.6049(3) 1.0327(2) -0.32390(18) 0.0238(8) Uani 1 1 d . . .
O33 O 0.6588(3) 0.8655(2) -0.12392(18) 0.0221(8) Uani 1 1 d . . .
O32 O 0.8163(3) 1.0293(2) -0.11043(17) 0.0213(7) Uani 1 1 d . . .
O30 O 0.6728(3) 1.0670(2) -0.15370(18) 0.0228(8) Uani 1 1 d . . .
O29 O 0.4404(3) 0.7740(2) -0.26852(19) 0.0265(8) Uani 1 1 d . . .
O28 O 0.5135(3) 0.9058(2) -0.16639(18) 0.0227(8) Uani 1 1 d . . .
O27 O 0.7767(3) 1.1216(2) -0.23809(19) 0.0280(8) Uani 1 1 d . . .
O26 O 0.6374(3) 1.0125(3) -0.03757(19) 0.0294(9) Uani 1 1 d . . .
O25 O 0.5389(3) 0.8017(3) -0.42066(19) 0.0316(9) Uani 1 1 d . . .
O24 O 0.2985(3) 0.8632(2) -0.24325(19) 0.0275(8) Uani 1 1 d . . .
O23 O 0.9769(4) 0.9427(2) -0.22220(19) 0.0313(9) Uani 1 1 d . . .
O22 O 0.5448(3) 0.7007(2) -0.36026(19) 0.0318(9) Uani 1 1 d . . .
O21 O 1.0361(3) 1.0452(3) -0.0832(2) 0.0324(9) Uani 1 1 d . . .
O20 O 0.7928(3) 0.7560(3) -0.2388(2) 0.0394(11) Uani 1 1 d . . .
O19 O 0.4768(3) 1.0053(2) -0.23140(18) 0.0240(8) Uani 1 1 d . . .
O18 O 0.9336(3) 1.0731(2) -0.19319(19) 0.0267(8) Uani 1 1 d . . .
O17 O 0.5941(3) 1.1673(2) -0.2112(2) 0.0328(9) Uani 1 1 d . . .
O16 O 0.7397(4) 0.7426(3) -0.1100(2) 0.0368(10) Uani 1 1 d . . .
O15 O 0.8844(4) 1.2047(3) -0.1065(2) 0.0362(10) Uani 1 1 d . . .
O14 O 0.6997(3) 0.9674(3) -0.40793(18) 0.0291(9) Uani 1 1 d . . .
O13 O 0.4779(4) 0.9255(3) -0.4550(2) 0.0398(10) Uani 1 1 d . . .
O12 O 0.8802(3) 1.0442(3) -0.3317(2) 0.0343(10) Uani 1 1 d . . .
O11 O 0.5980(3) 0.7291(2) -0.22273(19) 0.0267(8) Uani 1 1 d . . .
O10 O 0.6296(5) 0.5936(3) -0.3158(2) 0.0502(13) Uani 1 1 d . . .
O9 O 0.3357(4) 0.6907(3) -0.4007(2) 0.0482(12) Uani 1 1 d . . .
O8 O 0.4373(3) 0.7455(3) -0.1427(2) 0.0361(10) Uani 1 1 d . . .
O7 O 0.7827(4) 1.1520(3) -0.3633(2) 0.0413(11) Uani 1 1 d . . .
O6 O 1.0961(4) 1.0725(3) -0.2761(2) 0.0451(11) Uani 1 1 d . . .
O5 O 0.7412(4) 0.8242(3) -0.4431(2) 0.0385(11) Uani 1 1 d . . .
O4 O 0.9252(3) 0.9158(3) -0.3595(2) 0.0423(11) Uani 1 1 d . . .
O3 O 0.8680(4) 0.8886(3) -0.1346(3) 0.0462(12) Uani 1 1 d . . .
N10 N 0.7273(4) 0.8966(3) 0.0248(2) 0.0315(11) Uani 1 1 d . . .
H10B H 0.7276 0.8872 -0.0191 0.038 Uiso 1 1 calc R U .
H10C H 0.7874 0.8943 0.0429 0.038 Uiso 1 1 calc R U .
O2 O 0.7328(4) 0.7227(4) -0.3729(2) 0.0558(14) Uani 1 1 d . . .
N9 N 0.5643(4) 0.9423(3) 0.0796(3) 0.0382(12) Uani 1 1 d . . .
H9B H 0.5625 0.9419 0.1217 0.046 Uiso 1 1 calc R U .
H9C H 0.5175 0.9639 0.0691 0.046 Uiso 1 1 calc R U .
O1 O 0.5801(5) 0.6571(4) -0.4935(2) 0.0668(17) Uani 1 1 d . . .
N8 N 0.8732(4) 1.0879(3) 0.0487(3) 0.0358(12) Uani 1 1 d . . .
H8B H 0.9277 1.0897 0.0761 0.043 Uiso 1 1 calc R U .
H8C H 0.8790 1.0637 0.0065 0.043 Uiso 1 1 calc R U .
OW1 O 0.7910(4) 1.0243(3) 0.1722(2) 0.0445(12) Uani 1 1 d . . .
O39 O 0.8786(5) 0.9644(4) -0.4721(3) 0.0604(15) Uani 1 1 d . . .
O37 O 1.0185(5) 0.8058(4) -0.2004(3) 0.0816(19) Uani 1 1 d . . .
O36 O 0.8957(6) 0.7467(4) -0.4596(3) 0.082(2) Uani 1 1 d . . .
N7 N 0.7084(5) 1.1354(3) 0.0979(3) 0.0426(14) Uani 1 1 d . . .
H7A H 0.6523 1.1324 0.0712 0.051 Uiso 1 1 calc R U .
H7B H 0.6960 1.1487 0.1400 0.051 Uiso 1 1 calc R U .
N5 N 1.1198(4) 0.5297(3) -0.2353(3) 0.0321(11) Uani 1 1 d . . .
N3 N 1.1263(5) 0.5048(3) -0.0917(3) 0.0355(12) Uani 1 1 d . . .
C26 C 1.0181(5) 0.5257(4) -0.2520(3) 0.0277(12) Uani 1 1 d . . .
N2 N 1.2938(4) 0.4733(3) -0.1898(3) 0.0368(12) Uani 1 1 d . . .
N4 N 1.1253(4) 0.3460(3) -0.1353(3) 0.0335(11) Uani 1 1 d . . .
N1 N 1.1347(4) 0.3376(3) -0.2833(3) 0.0371(12) Uani 1 1 d . . .
N6 N 0.9514(4) 0.3963(3) -0.2255(3) 0.0309(11) Uani 1 1 d . . .
C11 C 1.3231(5) 0.4286(4) -0.2448(3) 0.0351(14) Uani 1 1 d . . .
C25 C 1.2035(5) 0.5948(4) -0.2422(4) 0.0403(15) Uani 1 1 d . . .
H25A H 1.2736 0.5980 -0.2314 0.048 Uiso 1 1 calc R U .
C28 C 0.9978(5) 0.5868(4) -0.2752(3) 0.0357(14) Uani 1 1 d . . .
C35 C 0.9284(5) 0.4539(4) -0.2482(3) 0.0286(12) Uani 1 1 d . . .
C22 C 1.1259(6) 0.2681(4) -0.1568(4) 0.0420(16) Uani 1 1 d . . .
H22A H 1.1078 0.2384 -0.2027 0.050 Uiso 1 1 calc R U .
N14 N 0.7128(5) -0.0202(4) 0.3189(3) 0.0519(16) Uani 1 1 d . . .
H14B H 0.6730 -0.0058 0.2930 0.062 Uiso 1 1 calc R U .
H14C H 0.7677 -0.0263 0.2988 0.062 Uiso 1 1 calc R U .
C27 C 1.0890(6) 0.6546(4) -0.2801(3) 0.0403(16) Uani 1 1 d . . .
H27A H 1.0799 0.6974 -0.2939 0.048 Uiso 1 1 calc R U .
C31 C 0.8229(5) 0.4462(4) -0.2667(3) 0.0380(15) Uani 1 1 d . . .
C13 C 1.1190(7) 0.5802(4) -0.0708(4) 0.0480(18) Uani 1 1 d . . .
H13A H 1.1014 0.6024 -0.1027 0.058 Uiso 1 1 calc R U .
C20 C 1.1794(6) 0.2712(4) -0.0466(4) 0.0488(18) Uani 1 1 d . . .
H20A H 1.1986 0.2461 -0.0173 0.059 Uiso 1 1 calc R U .
C23 C 1.1517(5) 0.3885(4) -0.0681(3) 0.0350(14) Uani 1 1 d . . .
C12 C 1.2381(6) 0.3563(4) -0.2936(3) 0.0360(14) Uani 1 1 d . . .
C24 C 1.1490(5) 0.4717(4) -0.0444(3) 0.0345(14) Uani 1 1 d . . .
C7 C 1.4318(6) 0.4514(5) -0.2540(4) 0.0445(17) Uani 1 1 d . . .
C21 C 1.1527(6) 0.2287(4) -0.1131(4) 0.0430(16) Uani 1 1 d . . .
H21A H 1.1519 0.1740 -0.1300 0.052 Uiso 1 1 calc R U .
C34 C 0.8674(5) 0.3271(4) -0.2244(3) 0.0376(15) Uani 1 1 d . . .
H34A H 0.8817 0.2869 -0.2095 0.045 Uiso 1 1 calc R U .
C6 C 1.4563(8) 0.4013(6) -0.3128(5) 0.065(3) Uani 1 1 d . . .
H6A H 1.5279 0.4159 -0.3197 0.078 Uiso 1 1 calc R U .
C42 C 0.5358(6) 0.8553(5) 0.0331(4) 0.0503(18) Uani 1 1 d . . .
H42A H 0.5204 0.8571 -0.0124 0.060 Uiso 1 1 calc R U .
C19 C 1.1785(6) 0.3535(4) -0.0211(4) 0.0409(16) Uani 1 1 d . . .
C17 C 1.1999(9) 0.4790(5) 0.0713(4) 0.071(3) Uani 1 1 d . . .
H17A H 1.2162 0.5087 0.1172 0.086 Uiso 1 1 calc R U .
N16 N 0.3468(8) 0.4842(6) 0.4489(5) 0.090(3) Uani 1 1 d . U .
C33 C 0.7612(6) 0.3137(4) -0.2444(4) 0.0502(19) Uani 1 1 d . . .
H33A H 0.7058 0.2641 -0.2441 0.060 Uiso 1 1 calc R U .
C10 C 1.3711(6) 0.5414(4) -0.1444(4) 0.0466(17) Uani 1 1 d . . .
H10A H 1.3508 0.5716 -0.1070 0.056 Uiso 1 1 calc R U .
OW3 O 0.9126(5) 0.0615(5) 0.4422(3) 0.0775(19) Uani 1 1 d . . .
N13 N 0.6689(6) -0.0221(5) 0.4457(3) 0.0598(18) Uani 1 1 d . . .
H13B H 0.7005 -0.0227 0.4837 0.072 Uiso 1 1 calc R U .
H13C H 0.6076 -0.0145 0.4527 0.072 Uiso 1 1 calc R U .
C32 C 0.7361(6) 0.3718(5) -0.2645(4) 0.0498(18) Uani 1 1 d . . .
H32A H 0.6641 0.3634 -0.2765 0.060 Uiso 1 1 calc R U .
C16 C 1.1710(7) 0.5167(5) 0.0249(4) 0.0503(19) Uani 1 1 d . . .
C18 C 1.2038(8) 0.4011(5) 0.0490(4) 0.062(2) Uani 1 1 d . . .
H18A H 1.2233 0.3781 0.0797 0.074 Uiso 1 1 calc R U .
C29 C 0.8896(6) 0.5794(5) -0.2899(4) 0.0493(18) Uani 1 1 d . . .
H29A H 0.8766 0.6220 -0.3019 0.059 Uiso 1 1 calc R U .
C5 C 1.3774(8) 0.3335(6) -0.3584(4) 0.059(2) Uani 1 1 d . . .
H5A H 1.3958 0.3025 -0.3963 0.070 Uiso 1 1 calc R U .
C126 C 1.1905(6) 0.6572(4) -0.2644(4) 0.0448(17) Uani 1 1 d . . .
H12A H 1.2509 0.7009 -0.2687 0.054 Uiso 1 1 calc R U .
C1 C 1.0582(7) 0.2701(5) -0.3268(4) 0.0513(18) Uani 1 1 d . . .
H1A H 0.9865 0.2572 -0.3203 0.062 Uiso 1 1 calc R U .
C8 C 1.5095(6) 0.5248(6) -0.2049(5) 0.061(2) Uani 1 1 d . . .
H8A H 1.5819 0.5429 -0.2103 0.074 Uiso 1 1 calc R U .
C43 C 0.6309(6) 0.8315(4) 0.0352(4) 0.0458(17) Uani 1 1 d . . .
H43A H 0.6458 0.8250 0.0785 0.055 Uiso 1 1 calc R U .
H43B H 0.6148 0.7772 0.0006 0.055 Uiso 1 1 calc R U .
C9 C 1.4807(6) 0.5691(5) -0.1505(5) 0.061(2) Uani 1 1 d . . .
H9A H 1.5324 0.6167 -0.1180 0.073 Uiso 1 1 calc R U .
C15 C 1.1649(8) 0.5972(5) 0.0449(4) 0.063(2) Uani 1 1 d . . .
H15A H 1.1801 0.6293 0.0903 0.076 Uiso 1 1 calc R U .
C30 C 0.8043(6) 0.5108(5) -0.2870(4) 0.0490(18) Uani 1 1 d . . .
H30A H 0.7337 0.5060 -0.2983 0.059 Uiso 1 1 calc R U .
C14 C 1.1368(8) 0.6284(5) -0.0018(4) 0.061(2) Uani 1 1 d . . .
H14A H 1.1293 0.6805 0.0113 0.073 Uiso 1 1 calc R U .
C39 C 0.8049(7) 1.1991(5) 0.0926(5) 0.069(3) Uani 1 1 d . . .
H39A H 0.7843 1.2343 0.0713 0.083 Uiso 1 1 calc R U .
H39B H 0.8422 1.2351 0.1379 0.083 Uiso 1 1 calc R U .
C41 C 0.4354(7) 0.7895(6) 0.0435(5) 0.069(3) Uani 1 1 d . . .
H41A H 0.4221 0.7347 0.0115 0.104 Uiso 1 1 calc R U .
H41B H 0.4461 0.7873 0.0883 0.104 Uiso 1 1 calc R U .
H41C H 0.3743 0.8046 0.0373 0.104 Uiso 1 1 calc R U .
N12 N 0.8419(7) 0.1809(5) 0.3798(4) 0.081(2) Uani 1 1 d . . .
H12B H 0.9009 0.1784 0.3630 0.097 Uiso 1 1 calc R U .
H12C H 0.7944 0.1775 0.3468 0.097 Uiso 1 1 calc R U .
C4 C 1.2659(7) 0.3081(5) -0.3499(4) 0.0462(18) Uani 1 1 d . . .
N11 N 0.7803(10) 0.1763(6) 0.4984(5) 0.112(4) Uani 1 1 d . . .
H11A H 0.7152 0.1793 0.4986 0.134 Uiso 1 1 calc R U .
H11B H 0.7979 0.1668 0.5358 0.134 Uiso 1 1 calc R U .
C52 C 0.2790(9) 0.4938(7) 0.4968(6) 0.086(3) Uani 1 1 d . U .
H52A H 0.3027 0.5560 0.5134 0.104 Uiso 1 1 calc R U .
C38 C 0.9868(8) 1.2359(6) 0.0585(6) 0.081(3) Uani 1 1 d . . .
H38A H 1.0269 1.2071 0.0321 0.121 Uiso 1 1 calc R U .
H38B H 0.9785 1.2771 0.0397 0.121 Uiso 1 1 calc R U .
H38C H 1.0252 1.2643 0.1039 0.121 Uiso 1 1 calc R U .
C37 C 0.8785(10) 1.1733(6) 0.0581(7) 0.098(4) Uani 1 1 d . . .
H37A H 0.8449 1.1637 0.0125 0.118 Uiso 1 1 calc R U .
C3 C 1.1823(8) 0.2378(5) -0.3955(4) 0.061(2) Uani 1 1 d . . .
H3A H 1.1969 0.2058 -0.4346 0.073 Uiso 1 1 calc R U .
C2 C 1.0802(8) 0.2167(5) -0.3826(4) 0.066(2) Uani 1 1 d . . .
H2A H 1.0247 0.1671 -0.4105 0.079 Uiso 1 1 calc R U .
C46 C 0.8709(8) 0.2614(6) 0.4327(5) 0.072(3) Uani 1 1 d . . .
H46A H 0.9465 0.2962 0.4349 0.086 Uiso 1 1 calc R U .
H46B H 0.8274 0.2910 0.4217 0.086 Uiso 1 1 calc R U .
C49 C 0.6467(12) -0.0993(7) 0.3293(5) 0.103(4) Uani 1 1 d . . .
H49A H 0.5755 -0.0964 0.3213 0.124 Uiso 1 1 calc R U .
C48 C 0.6296(8) -0.1765(6) 0.2699(6) 0.081(3) Uani 1 1 d . . .
H48A H 0.6326 -0.1614 0.2295 0.121 Uiso 1 1 calc R U .
H48B H 0.6854 -0.1974 0.2757 0.121 Uiso 1 1 calc R U .
H48C H 0.5599 -0.2201 0.2665 0.121 Uiso 1 1 calc R U .
C51 C 0.1635(18) 0.4689(12) 0.4844(11) 0.214(9) Uani 1 1 d . U .
H51A H 0.1383 0.4831 0.5264 0.321 Uiso 1 1 calc R U .
H51B H 0.1455 0.4984 0.4568 0.321 Uiso 1 1 calc R U .
H51C H 0.1294 0.4086 0.4617 0.321 Uiso 1 1 calc R U .
C47 C 0.6469(13) -0.1004(7) 0.3925(6) 0.121(6) Uani 1 1 d . . .
H47A H 0.7002 -0.1228 0.4022 0.145 Uiso 1 1 calc R U .
H47B H 0.5764 -0.1406 0.3942 0.145 Uiso 1 1 calc R U .
C45 C 0.8555(15) 0.2525(8) 0.4975(6) 0.145(7) Uani 1 1 d . . .
H45A H 0.9216 0.2435 0.5084 0.174 Uiso 1 1 calc R U .
C44 C 0.8794(11) 0.3352(8) 0.5543(6) 0.112(4) Uani 1 1 d . . .
H44A H 0.9338 0.3812 0.5449 0.168 Uiso 1 1 calc R U .
H44B H 0.8142 0.3461 0.5581 0.168 Uiso 1 1 calc R U .
H44C H 0.9053 0.3305 0.5958 0.168 Uiso 1 1 calc R U .
N15 N 0.4176(6) 0.5130(4) 0.5814(3) 0.0603(19) Uani 1 1 d . . .
C50 C 0.3014(9) 0.4774(7) 0.5605(6) 0.083(3) Uani 1 1 d . U .
H50A H 0.2674 0.5039 0.5948 0.100 Uiso 1 1 calc R U .
H50B H 0.2725 0.4166 0.5531 0.100 Uiso 1 1 calc R U .
O5W O 0.3941(7) 0.6667(7) -0.5737(4) 0.135(4) Uani 1 1 d . . .
O4W O 0.4001(8) 0.8150(7) -0.5912(4) 0.141(4) Uani 1 1 d . . .
Cl1 Cl 0.70604(15) 0.90188(11) -0.27165(8) 0.0456(4) Uani 1 1 d . . .
O38 O 0.9602(6) 0.7884(3) -0.3177(3) 0.089(2) Uani 1 1 d D . .
Zn1 Zn 0.72343(7) 1.01647(5) 0.06998(4) 0.03763(19) Uani 1 1 d . . .
Zn2 Zn 1.11890(6) 0.42748(4) -0.19454(4) 0.03172(17) Uani 1 1 d . . .
Zn3 Zn 0.77271(7) 0.07530(6) 0.41488(4) 0.0479(2) Uani 1 1 d . . .
Zn4 Zn 0.5000 0.5000 0.5000 0.0429(7) Uani 0.5 2 d S U P
Zn4A Zn 0.4682(3) 0.4638(2) 0.50061(18) 0.0384(8) Uani 0.25 1 d . U P
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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O26 V1 O30 107.20(18) . .
O26 V1 O33 104.81(18) . .
O30 V1 O33 147.99(16) . .
O26 V1 O28 104.40(18) . .
O30 V1 O28 92.55(15) . .
O33 V1 O28 79.47(15) . .
O26 V1 O32 106.47(18) . .
O30 V1 O32 77.89(15) . .
O33 V1 O32 93.12(15) . .
O28 V1 O32 149.12(15) . .
O26 V1 V5 112.43(15) . .
O30 V1 V5 123.25(11) . .
O33 V1 V5 39.97(11) . .
O28 V1 V5 39.73(10) . .
O32 V1 V5 124.40(11) . .
O26 V1 V3 115.39(15) . .
O30 V1 V3 38.77(11) . .
O33 V1 V3 123.43(11) . .
O28 V1 V3 123.05(11) . .
O32 V1 V3 39.39(10) . .
V5 V1 V3 132.17(4) . .
O24 V2 O19 102.14(18) . .
O24 V2 O35 110.50(18) . .
O19 V2 O35 90.30(16) . .
O24 V2 O28 113.02(18) . .
O19 V2 O28 90.01(16) . .
O35 V2 O28 135.36(16) . .
O24 V2 O29 102.70(18) . .
O19 V2 O29 155.16(16) . .
O35 V2 O29 81.75(16) . .
O28 V2 O29 79.63(15) . .
O24 V2 V10 109.87(14) . .
O19 V2 V10 128.91(12) . .
O35 V2 V10 41.73(11) . .
O28 V2 V10 111.48(11) . .
O29 V2 V10 40.12(11) . .
O24 V2 V5 111.34(14) . .
O19 V2 V5 127.35(12) . .
O35 V2 V5 113.00(12) . .
O28 V2 V5 40.05(11) . .
O29 V2 V5 39.67(11) . .
V10 V2 V5 75.64(3) . .
O15 V3 O27 106.1(2) . .
O15 V3 O18 108.6(2) . .
O27 V3 O18 95.40(17) . .
O15 V3 O30 108.9(2) . .
O27 V3 O30 82.94(16) . .
O18 V3 O30 141.37(16) . .
O15 V3 O32 108.10(19) . .
O27 V3 O32 144.77(16) . .
O18 V3 O32 81.81(16) . .
O30 V3 O32 78.15(15) . .
O15 V3 V8 112.98(16) . .
O27 V3 V8 128.98(13) . .
O18 V3 V8 42.05(12) . .
O30 V3 V8 112.39(11) . .
O32 V3 V8 39.82(11) . .
O15 V3 V7 112.57(16) . .
O27 V3 V7 45.09(13) . .
O18 V3 V7 128.93(12) . .
O30 V3 V7 37.87(11) . .
O32 V3 V7 111.63(11) . .
V8 V3 V7 132.48(4) . .
O15 V3 V1 117.69(16) . .
O27 V3 V1 114.29(13) . .
O18 V3 V1 112.41(12) . .
O30 V3 V1 38.89(10) . .
O32 V3 V1 39.53(11) . .
V8 V3 V1 74.69(3) . .
V7 V3 V1 72.94(3) . .
O16 V4 O3 105.9(2) . .
O16 V4 O33 107.75(19) . .
O3 V4 O33 91.96(19) . .
O16 V4 O20 110.2(2) . .
O3 V4 O20 84.6(2) . .
O33 V4 O20 141.31(18) . .
O16 V4 O11 106.2(2) . .
O3 V4 O11 147.67(19) . .
O33 V4 O11 81.50(16) . .
O20 V4 O11 81.24(17) . .
O16 V4 V5 110.20(16) . .
O3 V4 V5 127.71(14) . .
O33 V4 V5 41.67(11) . .
O20 V4 V5 115.32(13) . .
O11 V4 V5 39.95(11) . .
O16 V4 V12 115.21(17) . .
O3 V4 V12 119.44(17) . .
O33 V4 V12 113.81(11) . .
O20 V4 V12 40.96(13) . .
O11 V4 V12 40.30(12) . .
V5 V4 V12 76.48(4) . .
O16 V4 V16 113.82(17) . .
O3 V4 V16 52.23(17) . .
O33 V4 V16 130.58(11) . .
O20 V4 V16 32.42(14) . .
O11 V4 V16 110.10(12) . .
V5 V4 V16 133.06(5) . .
V12 V4 V16 70.85(4) . .
O8 V5 O11 109.3(2) . .
O8 V5 O29 107.6(2) . .
O11 V5 O29 92.10(17) . .
O8 V5 O28 107.8(2) . .
O11 V5 O28 142.57(16) . .
O29 V5 O28 81.81(16) . .
O8 V5 O33 109.10(19) . .
O11 V5 O33 82.79(16) . .
O29 V5 O33 142.58(16) . .
O28 V5 O33 80.28(15) . .
O8 V5 V4 113.45(16) . .
O11 V5 V4 42.25(12) . .
O29 V5 V4 125.99(12) . .
O28 V5 V4 115.47(11) . .
O33 V5 V4 40.66(11) . .
O8 V5 V2 111.52(16) . .
O11 V5 V2 125.92(12) . .
O29 V5 V2 42.44(11) . .
O28 V5 V2 39.47(11) . .
O33 V5 V2 114.48(11) . .
V4 V5 V2 134.18(4) . .
O8 V5 V1 117.77(17) . .
O11 V5 V1 113.82(12) . .
O29 V5 V1 113.27(12) . .
O28 V5 V1 40.32(11) . .
O33 V5 V1 40.19(10) . .
V4 V5 V1 76.45(3) . .
V2 V5 V1 75.48(3) . .
O7 V6 O27 107.3(2) . .
O7 V6 O12 108.7(2) . .
O27 V6 O12 94.39(18) . .
O7 V6 O34 109.1(2) . .
O27 V6 O34 82.33(16) . .
O12 V6 O34 141.21(17) . .
O7 V6 O14 108.3(2) . .
O27 V6 O14 143.61(16) . .
O12 V6 O14 81.05(18) . .
O34 V6 O14 79.38(16) . .
O7 V6 V13 112.53(17) . .
O27 V6 V13 127.59(12) . .
O12 V6 V13 41.39(14) . .
O34 V6 V13 113.66(12) . .
O14 V6 V13 39.75(12) . .
O7 V6 V7 113.40(17) . .
O27 V6 V7 44.69(12) . .
O12 V6 V7 127.78(13) . .
O34 V6 V7 37.67(11) . .
O14 V6 V7 112.07(12) . .
V13 V6 V7 132.46(4) . .
O7 V6 V9 117.76(18) . .
O27 V6 V9 114.06(12) . .
O12 V6 V9 112.02(14) . .
O34 V6 V9 39.80(11) . .
O14 V6 V9 39.79(12) . .
V13 V6 V9 75.16(4) . .
V7 V6 V9 73.38(3) . .
O17 V7 O19 102.60(19) . .
O17 V7 O30 110.14(19) . .
O19 V7 O30 94.74(16) . .
O17 V7 O34 111.71(19) . .
O19 V7 O34 94.56(17) . .
O30 V7 O34 133.78(16) . .
O17 V7 O27 99.30(18) . .
O19 V7 O27 158.10(16) . .
O30 V7 O27 77.20(15) . .
O34 V7 O27 77.56(16) . .
O17 V7 V3 107.72(16) . .
O19 V7 V3 131.36(13) . .
O30 V7 V3 39.27(11) . .
O34 V7 V3 107.94(12) . .
O27 V7 V3 37.95(10) . .
O17 V7 V6 108.87(15) . .
O19 V7 V6 130.79(13) . .
O30 V7 V6 108.20(12) . .
O34 V7 V6 38.86(11) . .
O27 V7 V6 38.73(11) . .
V3 V7 V6 72.41(3) . .
O21 V8 O3 106.0(2) . .
O21 V8 O32 108.53(19) . .
O3 V8 O32 94.82(19) . .
O21 V8 O23 106.6(2) . .
O3 V8 O23 87.1(2) . .
O32 V8 O23 142.73(17) . .
O21 V8 O18 105.57(19) . .
O3 V8 O18 147.94(19) . .
O32 V8 O18 80.21(16) . .
O23 V8 O18 78.83(16) . .
O21 V8 V3 110.94(15) . .
O3 V8 V3 129.36(15) . .
O32 V8 V3 41.23(11) . .
O23 V8 V3 113.09(12) . .
O18 V8 V3 39.02(11) . .
O21 V8 V11 113.23(16) . .
O3 V8 V11 120.02(18) . .
O32 V8 V11 112.40(11) . .
O23 V8 V11 39.77(11) . .
O18 V8 V11 39.17(11) . .
V3 V8 V11 74.62(3) . .
O21 V8 V16 113.07(15) . .
O3 V8 V16 52.09(18) . .
O32 V8 V16 132.22(12) . .
O23 V8 V16 35.01(12) . .
O18 V8 V16 109.26(12) . .
V3 V8 V16 131.95(5) . .
V11 V8 V16 71.18(4) . .
O13 V9 O14 105.0(2) . .
O13 V9 O34 107.7(2) . .
O14 V9 O34 78.49(16) . .
O13 V9 O35 106.6(2) . .
O14 V9 O35 148.44(16) . .
O34 V9 O35 91.52(15) . .
O13 V9 O25 105.7(2) . .
O14 V9 O25 94.52(17) . .
O34 V9 O25 146.58(16) . .
O35 V9 O25 77.41(16) . .
O13 V9 V6 114.36(18) . .
O14 V9 V6 39.42(12) . .
O34 V9 V6 39.27(11) . .
O35 V9 V6 122.60(11) . .
O25 V9 V6 124.11(13) . .
O13 V9 V10 114.71(18) . .
O14 V9 V10 124.24(12) . .
O34 V9 V10 120.87(11) . .
O35 V9 V10 38.68(11) . .
O25 V9 V10 39.05(12) . .
V6 V9 V10 130.93(4) . .
O9 V10 O29 106.3(2) . .
O9 V10 O22 107.0(2) . .
O29 V10 O22 93.82(17) . .
O9 V10 O35 108.0(2) . .
O29 V10 O35 85.19(16) . .
O22 V10 O35 143.77(18) . .
O9 V10 O25 108.2(2) . .
O29 V10 O25 145.05(17) . .
O22 V10 O25 81.38(18) . .
O35 V10 O25 79.16(16) . .
O9 V10 V2 111.35(19) . .
O29 V10 V2 44.34(12) . .
O22 V10 V2 129.24(13) . .
O35 V10 V2 40.95(11) . .
O25 V10 V2 115.28(12) . .
O9 V10 V14 111.79(19) . .
O29 V10 V14 127.47(13) . .
O22 V10 V14 41.46(13) . .
O35 V10 V14 114.37(12) . .
O25 V10 V14 39.98(12) . .
V2 V10 V14 135.80(5) . .
O9 V10 V9 117.73(19) . .
O29 V10 V9 116.04(12) . .
O22 V10 V9 113.04(14) . .
O35 V10 V9 39.64(11) . .
O25 V10 V9 39.85(12) . .
V2 V10 V9 76.39(3) . .
V14 V10 V9 75.63(4) . .
O6 V11 O12 108.1(2) . .
O6 V11 O18 106.6(2) . .
O12 V11 O18 93.24(17) . .
O6 V11 O23 105.9(2) . .
O12 V11 O23 145.92(18) . .
O18 V11 O23 79.06(16) . .
O6 V11 O4 106.5(2) . .
O12 V11 O4 78.55(18) . .
O18 V11 O4 146.84(18) . .
O23 V11 O4 89.89(18) . .
O6 V11 V17 123.66(19) . .
O12 V11 V17 112.23(15) . .
O18 V11 V17 108.50(13) . .
O23 V11 V17 43.00(13) . .
O4 V11 V17 48.83(15) . .
O6 V11 V13 115.51(18) . .
O12 V11 V13 39.71(13) . .
O18 V11 V13 123.56(12) . .
O23 V11 V13 120.13(12) . .
O4 V11 V13 39.02(13) . .
V17 V11 V13 77.68(6) . .
O6 V11 V8 113.47(18) . .
O12 V11 V8 123.91(13) . .
O18 V11 V8 40.16(11) . .
O23 V11 V8 39.00(11) . .
O4 V11 V8 120.94(15) . .
V17 V11 V8 72.79(6) . .
V13 V11 V8 130.89(4) . .
O10 V12 O11 106.0(2) . .
O10 V12 O20 107.4(2) . .
O11 V12 O20 82.58(17) . .
O10 V12 O2 105.7(3) . .
O11 V12 O2 148.3(2) . .
O20 V12 O2 89.1(2) . .
O10 V12 O22 106.4(2) . .
O11 V12 O22 92.81(17) . .
O20 V12 O22 145.88(19) . .
O2 V12 O22 77.25(19) . .
O10 V12 V4 113.37(18) . .
O11 V12 V4 41.91(12) . .
O20 V12 V4 40.69(12) . .
O2 V12 V4 122.72(19) . .
O22 V12 V4 125.50(12) . .
O10 V12 V14 113.60(18) . .
O11 V12 V14 124.06(12) . .
O20 V12 V14 118.77(15) . .
O2 V12 V14 37.79(14) . .
O22 V12 V14 39.65(13) . .
V4 V12 V14 132.91(5) . .
O39 V13 O5 105.7(3) . .
O39 V13 O14 107.0(2) . .
O5 V13 O14 91.84(19) . .
O39 V13 O4 107.8(3) . .
O5 V13 O4 87.57(19) . .
O14 V13 O4 143.94(19) . .
O39 V13 O12 107.9(3) . .
O5 V13 O12 146.27(18) . .
O14 V13 O12 81.21(17) . .
O4 V13 O12 79.57(18) . .
O39 V13 V15 110.4(2) . .
O5 V13 V15 44.94(13) . .
O14 V13 V15 128.67(14) . .
O4 V13 V15 42.83(14) . .
O12 V13 V15 117.73(13) . .
O39 V13 V6 111.0(2) . .
O5 V13 V6 126.54(14) . .
O14 V13 V6 41.22(13) . .
O4 V13 V6 115.12(15) . .
O12 V13 V6 40.09(12) . .
V15 V13 V6 137.94(5) . .
O39 V13 V11 116.5(2) . .
O5 V13 V11 119.63(13) . .
O14 V13 V11 112.99(12) . .
O4 V13 V11 40.59(14) . .
O12 V13 V11 39.17(12) . .
V15 V13 V11 79.73(4) . .
V6 V13 V11 75.63(4) . .
O1 V14 O5 109.2(3) . .
O1 V14 O2 107.9(3) . .
O5 V14 O2 88.8(2) . .
O1 V14 O25 107.8(3) . .
O5 V14 O25 91.26(19) . .
O2 V14 O25 142.1(2) . .
O1 V14 O22 103.1(3) . .
O5 V14 O22 147.70(18) . .
O2 V14 O22 78.99(19) . .
O25 V14 O22 80.97(17) . .
O1 V14 V15 110.6(2) . .
O5 V14 V15 47.62(14) . .
O2 V14 V15 41.80(17) . .
O25 V14 V15 130.77(15) . .
O22 V14 V15 117.78(13) . .
O1 V14 V10 108.8(2) . .
O5 V14 V10 126.27(14) . .
O2 V14 V10 113.63(15) . .
O25 V14 V10 41.09(13) . .
O22 V14 V10 39.94(12) . .
V15 V14 V10 138.87(5) . .
O1 V14 V12 113.2(2) . .
O5 V14 V12 120.26(14) . .
O2 V14 V12 39.27(15) . .
O25 V14 V12 112.68(13) . .
O22 V14 V12 39.91(12) . .
V15 V14 V12 78.53(5) . .
V10 V14 V12 75.62(4) . .
O36 V15 O2 115.5(3) . .
O36 V15 O4 115.5(3) . .
O2 V15 O4 129.0(2) . .
O36 V15 O5 102.8(3) . .
O2 V15 O5 85.7(2) . .
O4 V15 O5 82.85(19) . .
O36 V15 V17 134.8(3) . .
O2 V15 V17 76.8(2) . .
O4 V15 V17 68.17(18) . .
O5 V15 V17 121.96(15) . .
O36 V15 O38 95.8(3) . .
O2 V15 O38 90.3(2) . .
O4 V15 O38 85.2(2) . .
O5 V15 O38 160.89(19) . .
V17 V15 O38 39.12(15) . .
O36 V15 V14 111.0(3) . .
O2 V15 V14 43.64(15) . .
O4 V15 V14 114.15(14) . .
O5 V15 V14 42.65(14) . .
V17 V15 V14 106.53(11) . .
O38 V15 V14 132.97(17) . .
O36 V15 V13 112.7(3) . .
O2 V15 V13 113.76(16) . .
O4 V15 V13 42.21(13) . .
O5 V15 V13 40.82(14) . .
V17 V15 V13 98.68(10) . .
O38 V15 V13 126.59(15) . .
V14 V15 V13 78.22(5) . .
V17 V16 O37 143.4(3) . .
V17 V16 O20 87.3(2) . .
O37 V16 O20 113.0(3) . .
V17 V16 O38 52.0(2) . .
O37 V16 O38 92.2(4) . .
O20 V16 O38 106.1(3) . .
V17 V16 O23 76.11(19) . .
O37 V16 O23 109.3(3) . .
O20 V16 O23 127.6(2) . .
O38 V16 O23 101.6(2) . .
V17 V16 O3 119.31(18) . .
O37 V16 O3 96.3(3) . .
O20 V16 O3 72.78(17) . .
O38 V16 O3 171.2(3) . .
O23 V16 O3 73.24(16) . .
V17 V16 V4 106.41(15) . .
O37 V16 V4 107.4(3) . .
O20 V16 V4 35.48(13) . .
O38 V16 V4 141.2(2) . .
O23 V16 V4 102.90(14) . .
O3 V16 V4 37.33(10) . .
V17 V16 V8 98.86(14) . .
O37 V16 V8 106.2(2) . .
O20 V16 V8 100.79(15) . .
O38 V16 V8 138.09(19) . .
O23 V16 V8 36.97(12) . .
O3 V16 V8 36.28(10) . .
V4 V16 V8 68.65(4) . .
V16 V17 O38 79.3(3) . .
V16 V17 O23 62.97(17) . .
O38 V17 O23 108.4(3) . .
V16 V17 V15 154.4(2) . .
O38 V17 V15 77.8(3) . .
O23 V17 V15 136.3(2) . .
V16 V17 O20 54.18(16) . .
O38 V17 O20 101.7(3) . .
O23 V17 O20 101.4(2) . .
V15 V17 O20 120.08(19) . .
V16 V17 O4 142.0(2) . .
O38 V17 O4 98.8(3) . .
O23 V17 O4 82.33(19) . .
V15 V17 O4 54.21(14) . .
O20 V17 O4 156.7(2) . .
V16 V17 O2 123.2(2) . .
O38 V17 O2 94.3(3) . .
O23 V17 O2 157.3(2) . .
V15 V17 O2 47.91(14) . .
O20 V17 O2 72.84(18) . .
O4 V17 O2 94.82(19) . .
V16 V17 V11 104.77(17) . .
O38 V17 V11 117.4(3) . .
O23 V17 V11 41.83(12) . .
V15 V17 V11 96.00(12) . .
O20 V17 V11 131.81(16) . .
O4 V17 V11 42.21(13) . .
O2 V17 V11 126.87(16) . .
V2 O35 V10 97.32(17) . .
V2 O35 V9 141.1(2) . .
V10 O35 V9 101.68(17) . .
V7 O34 V6 103.48(18) . .
V7 O34 V9 137.9(2) . .
V6 O34 V9 100.93(16) . .
V4 O33 V5 97.67(16) . .
V4 O33 V1 141.2(2) . .
V5 O33 V1 99.84(16) . .
V8 O32 V3 98.95(16) . .
V8 O32 V1 138.7(2) . .
V3 O32 V1 101.08(17) . .
V7 O30 V3 102.85(17) . .
V7 O30 V1 138.2(2) . .
V3 O30 V1 102.34(17) . .
V10 O29 V5 143.4(2) . .
V10 O29 V2 95.54(17) . .
V5 O29 V2 97.89(17) . .
V2 O28 V5 100.48(17) . .
V2 O28 V1 139.8(2) . .
V5 O28 V1 99.95(16) . .
V3 O27 V6 142.0(2) . .
V3 O27 V7 96.96(17) . .
V6 O27 V7 96.58(17) . .
V1 O26 Zn1 131.0(2) . .
V14 O25 V10 98.92(19) . .
V14 O25 V9 140.4(2) . .
V10 O25 V9 101.10(18) . .
V16 O23 V8 108.0(2) . .
V16 O23 V11 136.1(2) . .
V8 O23 V11 101.23(18) . .
V16 O23 V17 40.92(12) . .
V8 O23 V17 127.1(2) . .
V11 O23 V17 95.17(18) . .
V10 O22 V14 98.61(18) . .
V10 O22 V12 140.8(2) . .
V14 O22 V12 100.4(2) . .
V16 O20 V4 112.1(2) . .
V16 O20 V12 138.8(3) . .
V4 O20 V12 98.34(19) . .
V16 O20 V17 38.50(13) . .
V4 O20 V17 127.8(2) . .
V12 O20 V17 100.7(2) . .
V7 O19 V2 129.4(2) . .
V3 O18 V11 142.6(2) . .
V3 O18 V8 98.93(17) . .
V11 O18 V8 100.67(17) . .
V13 O14 V6 99.03(19) . .
V13 O14 V9 139.8(2) . .
V6 O14 V9 100.79(17) . .
V6 O12 V11 142.6(2) . .
V6 O12 V13 98.5(2) . .
V11 O12 V13 101.12(19) . .
V5 O11 V12 144.2(2) . .
V5 O11 V4 97.80(17) . .
V12 O11 V4 97.80(18) . .
V14 O5 V13 142.6(2) . .
V14 O5 V15 89.7(2) . .
V13 O5 V15 94.25(19) . .
V13 O4 V15 95.0(2) . .
V13 O4 V11 100.4(2) . .
V15 O4 V11 145.4(3) . .
V13 O4 V17 128.4(2) . .
V15 O4 V17 57.62(15) . .
V11 O4 V17 89.0(2) . .
V8 O3 V4 140.5(3) . .
V8 O3 V16 91.6(2) . .
V4 O3 V16 90.4(2) . .
C43 N10 Zn1 108.8(4) . .
V15 O2 V14 94.6(2) . .
V15 O2 V12 148.5(3) . .
V14 O2 V12 102.9(2) . .
V15 O2 V17 55.33(18) . .
V14 O2 V17 126.5(3) . .
V12 O2 V17 93.5(2) . .
C42 N9 Zn1 107.1(4) . .
V14 O1 Zn4A 127.6(3) . 2_665
C37 N8 Zn1 108.6(5) . .
C39 N7 Zn1 109.8(5) . .
C25 N5 C26 117.4(5) . .
C25 N5 Zn2 130.2(4) . .
C26 N5 Zn2 112.3(4) . .
C13 N3 C24 118.1(6) . .
C13 N3 Zn2 128.2(5) . .
C24 N3 Zn2 113.5(4) . .
N5 C26 C28 123.0(5) . .
N5 C26 C35 117.6(5) . .
C28 C26 C35 119.4(5) . .
C10 N2 C11 118.7(6) . .
C10 N2 Zn2 128.6(5) . .
C11 N2 Zn2 112.4(4) . .
C22 N4 C23 118.0(6) . .
C22 N4 Zn2 128.1(5) . .
C23 N4 Zn2 112.7(4) . .
C1 N1 C12 118.3(6) . .
C1 N1 Zn2 128.7(5) . .
C12 N1 Zn2 113.1(4) . .
C34 N6 C35 117.7(5) . .
C34 N6 Zn2 127.0(4) . .
C35 N6 Zn2 115.3(4) . .
N2 C11 C7 121.6(6) . .
N2 C11 C12 117.7(6) . .
C7 C11 C12 120.7(6) . .
N5 C25 C126 123.2(6) . .
C27 C28 C26 116.9(6) . .
C27 C28 C29 123.5(6) . .
C26 C28 C29 119.5(6) . .
N6 C35 C31 123.0(5) . .
N6 C35 C26 117.6(5) . .
C31 C35 C26 119.4(5) . .
N4 C22 C21 122.9(6) . .
C49 N14 Zn3 107.5(5) . .
C126 C27 C28 119.7(6) . .
C35 C31 C30 120.2(6) . .
C35 C31 C32 117.3(6) . .
C30 C31 C32 122.5(7) . .
N3 C13 C14 122.8(7) . .
C21 C20 C19 120.2(6) . .
N4 C23 C19 122.8(6) . .
N4 C23 C24 118.3(5) . .
C19 C23 C24 118.8(6) . .
N1 C12 C4 122.4(6) . .
N1 C12 C11 118.6(6) . .
C4 C12 C11 119.0(6) . .
N3 C24 C16 122.5(6) . .
N3 C24 C23 117.1(6) . .
C16 C24 C23 120.4(6) . .
C11 C7 C8 117.0(7) . .
C11 C7 C6 118.4(7) . .
C8 C7 C6 124.5(8) . .
C20 C21 C22 119.1(6) . .
N6 C34 C33 122.5(6) . .
C5 C6 C7 121.2(8) . .
N9 C42 C43 109.6(6) . .
N9 C42 C41 114.3(6) . .
C43 C42 C41 112.2(7) . .
C23 C19 C20 117.0(6) . .
C23 C19 C18 120.0(6) . .
C20 C19 C18 122.9(6) . .
C18 C17 C16 120.8(7) . .
C52 N16 Zn4A 102.3(7) . .
C52 N16 Zn4 108.2(7) . .
Zn4A N16 Zn4 17.20(12) . .
C52 N16 Zn4A 112.2(7) . 2_666
Zn4A N16 Zn4A 32.4(2) . 2_666
Zn4 N16 Zn4A 15.16(11) . 2_666
C32 C33 C34 120.9(6) . .
N2 C10 C9 123.1(7) . .
C47 N13 Zn3 106.5(5) . .
C33 C32 C31 118.5(7) . .
C15 C16 C24 117.5(7) . .
C15 C16 C17 123.6(7) . .
C24 C16 C17 118.9(7) . .
C17 C18 C19 121.0(7) . .
C30 C29 C28 121.0(6) . .
C6 C5 C4 121.6(7) . .
C27 C126 C25 119.8(6) . .
N1 C1 C2 122.7(8) . .
C9 C8 C7 121.4(7) . .
N10 C43 C42 111.0(5) . .
C8 C9 C10 118.0(8) . .
C14 C15 C16 120.2(7) . .
C29 C30 C31 120.3(6) . .
C15 C14 C13 118.8(7) . .
C37 C39 N7 118.1(7) . .
C46 N12 Zn3 112.0(6) . .
C3 C4 C12 117.6(7) . .
C3 C4 C5 123.3(7) . .
C12 C4 C5 119.1(7) . .
C45 N11 Zn3 111.3(8) . .
N16 C52 C51 127.3(13) . .
N16 C52 C50 118.1(11) . .
C51 C52 C50 104.6(13) . .
C39 C37 N8 118.4(8) . .
C39 C37 C38 120.7(8) . .
N8 C37 C38 115.0(9) . .
C2 C3 C4 119.5(7) . .
C3 C2 C1 119.3(8) . .
C45 C46 N12 113.2(9) . .
C47 C49 N14 117.8(9) . .
C47 C49 C48 123.4(10) . .
N14 C49 C48 112.6(9) . .
C49 C47 N13 118.8(10) . .
N11 C45 C46 116.9(10) . .
N11 C45 C44 121.4(12) . .
C46 C45 C44 115.2(11) . .
C50 N15 Zn4A 102.6(6) . .
C50 N15 Zn4 112.3(6) . .
Zn4A N15 Zn4 17.76(12) . .
C50 N15 Zn4A 118.9(6) . 2_666
Zn4A N15 Zn4A 32.2(2) . 2_666
Zn4 N15 Zn4A 14.40(10) . 2_666
N15 C50 C52 107.5(9) . .
V17 O38 V16 48.7(2) . .
V17 O38 V15 63.1(3) . .
V16 O38 V15 110.9(3) . .
N10 Zn1 N8 96.6(2) . .
N10 Zn1 N7 169.6(2) . .
N8 Zn1 N7 82.3(2) . .
N10 Zn1 N9 82.5(2) . .
N8 Zn1 N9 173.2(2) . .
N7 Zn1 N9 97.3(2) . .
N10 Zn1 OW1 92.79(18) . .
N8 Zn1 OW1 95.5(2) . .
N7 Zn1 OW1 97.6(2) . .
N9 Zn1 OW1 91.3(2) . .
N10 Zn1 O26 90.82(17) . .
N8 Zn1 O26 87.64(17) . .
N7 Zn1 O26 78.84(18) . .
N9 Zn1 O26 85.59(18) . .
OW1 Zn1 O26 174.91(15) . .
N6 Zn2 N1 95.0(2) . .
N6 Zn2 N2 162.0(2) . .
N1 Zn2 N2 78.0(2) . .
N6 Zn2 N3 95.3(2) . .
N1 Zn2 N3 165.2(2) . .
N2 Zn2 N3 95.0(2) . .
N6 Zn2 N4 105.80(19) . .
N1 Zn2 N4 90.68(19) . .
N2 Zn2 N4 91.0(2) . .
N3 Zn2 N4 76.37(18) . .
N6 Zn2 N5 76.77(18) . .
N1 Zn2 N5 100.02(19) . .
N2 Zn2 N5 88.05(19) . .
N3 Zn2 N5 92.59(19) . .
N4 Zn2 N5 168.80(19) . .
OW3 Zn3 N11 100.3(4) . .
OW3 Zn3 N13 96.2(3) . .
N11 Zn3 N13 96.5(3) . .
OW3 Zn3 N14 101.1(3) . .
N11 Zn3 N14 158.6(4) . .
N13 Zn3 N14 82.2(3) . .
OW3 Zn3 N12 98.4(3) . .
N11 Zn3 N12 78.9(3) . .
N13 Zn3 N12 165.3(3) . .
N14 Zn3 N12 96.9(3) . .
Zn4A Zn4 Zn4A 180.0 2_666 .
Zn4A Zn4 N15 111.1(4) 2_666 .
Zn4A Zn4 N15 68.9(4) . .
Zn4A Zn4 N15 68.9(4) 2_666 2_666
Zn4A Zn4 N15 111.1(4) . 2_666
N15 Zn4 N15 180.0 . 2_666
Zn4A Zn4 N16 103.0(4) 2_666 .
Zn4A Zn4 N16 77.0(4) . .
N15 Zn4 N16 80.6(3) . .
N15 Zn4 N16 99.4(3) 2_666 .
Zn4A Zn4 N16 77.0(4) 2_666 2_666
Zn4A Zn4 N16 103.0(4) . 2_666
N15 Zn4 N16 99.4(3) . 2_666
N15 Zn4 N16 80.6(3) 2_666 2_666
N16 Zn4 N16 180.0(5) . 2_666
Zn4 Zn4A Zn4A 0.004(2) . 2_666
Zn4 Zn4A N15 93.3(4) . .
Zn4A Zn4A N15 93.3(4) 2_666 .
Zn4 Zn4A O1 157.7(5) . 2_665
Zn4A Zn4A O1 157.7(5) 2_666 2_665
N15 Zn4A O1 103.2(3) . 2_665
Zn4 Zn4A N16 85.8(4) . .
Zn4A Zn4A N16 85.8(4) 2_666 .
N15 Zn4A N16 85.1(4) . .
O1 Zn4A N16 110.2(4) 2_665 .
Zn4 Zn4A N16 61.9(4) . 2_666
Zn4A Zn4A N16 61.9(4) 2_666 2_666
N15 Zn4A N16 96.2(4) . 2_666
O1 Zn4A N16 101.0(3) 2_665 2_666
N16 Zn4A N16 147.6(2) . 2_666
Zn4 Zn4A N15 54.5(3) . 2_666
Zn4A Zn4A N15 54.5(3) 2_666 2_666
N15 Zn4A N15 147.8(2) . 2_666
O1 Zn4A N15 107.9(3) 2_665 2_666
N16 Zn4A N15 91.8(3) . 2_666
N16 Zn4A N15 70.2(3) 2_666 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O26 1.622(4) .
V1 O30 1.946(4) .
V1 O33 1.954(4) .
V1 O28 1.960(4) .
V1 O32 1.964(4) .
V1 V5 2.9836(13) .
V1 V3 3.0280(13) .
V2 O24 1.623(4) .
V2 O19 1.873(4) .
V2 O35 1.897(4) .
V2 O28 1.913(4) .
V2 O29 2.016(4) .
V2 V10 2.8703(13) .
V2 V5 2.9588(13) .
V3 O15 1.608(4) .
V3 O27 1.852(4) .
V3 O18 1.871(4) .
V3 O30 1.941(4) .
V3 O32 1.958(4) .
V3 V8 2.9348(13) .
V3 V7 2.9892(13) .
V4 O16 1.594(4) .
V4 O3 1.862(4) .
V4 O33 1.906(4) .
V4 O20 1.924(4) .
V4 O11 1.968(4) .
V4 V5 2.8995(13) .
V4 V12 2.9190(14) .
V4 V16 3.0709(18) .
V5 O8 1.600(4) .
V5 O11 1.879(4) .
V5 O29 1.907(4) .
V5 O28 1.936(4) .
V5 O33 1.945(4) .
V6 O7 1.620(4) .
V6 O27 1.897(4) .
V6 O12 1.902(4) .
V6 O34 1.944(4) .
V6 O14 1.949(4) .
V6 V13 2.9209(14) .
V6 V7 3.0125(13) .
V6 V9 3.0149(14) .
V7 O17 1.602(4) .
V7 O19 1.771(4) .
V7 O30 1.882(4) .
V7 O34 1.893(4) .
V7 O27 2.133(4) .
V8 O21 1.616(4) .
V8 O3 1.820(4) .
V8 O32 1.902(4) .
V8 O23 1.945(4) .
V8 O18 1.990(4) .
V8 V11 3.0316(14) .
V8 V16 3.0756(18) .
V9 O13 1.599(4) .
V9 O14 1.964(4) .
V9 O34 1.966(4) .
V9 O35 1.966(4) .
V9 O25 1.971(4) .
V9 V10 3.0183(14) .
V10 O9 1.595(4) .
V10 O29 1.858(4) .
V10 O22 1.891(4) .
V10 O35 1.926(4) .
V10 O25 1.938(4) .
V10 V14 2.9127(16) .
V11 O6 1.605(4) .
V11 O12 1.931(4) .
V11 O18 1.948(4) .
V11 O23 1.977(4) .
V11 O4 1.984(5) .
V11 V17 2.953(3) .
V11 V13 2.9993(15) .
V12 O10 1.610(4) .
V12 O11 1.905(4) .
V12 O20 1.934(4) .
V12 O2 1.952(5) .
V12 O22 1.961(4) .
V12 V14 3.0061(15) .
V13 O39 1.604(5) .
V13 O5 1.866(5) .
V13 O14 1.891(4) .
V13 O4 1.920(4) .
V13 O12 1.953(5) .
V13 V15 2.8471(19) .
V14 O1 1.615(5) .
V14 O5 1.850(5) .
V14 O2 1.890(5) .
V14 O25 1.895(4) .
V14 O22 1.950(4) .
V14 V15 2.730(2) .
V15 O36 1.611(6) .
V15 O2 1.825(6) .
V15 O4 1.943(5) .
V15 O5 2.017(4) .
V15 V17 2.023(3) .
V15 O38 2.217(7) .
V16 V17 1.364(3) .
V16 O37 1.609(6) .
V16 O20 1.777(5) .
V16 O38 1.785(5) .
V16 O23 1.855(4) .
V16 O3 2.428(6) .
V17 O38 1.431(6) .
V17 O23 2.022(5) .
V17 O20 2.189(6) .
V17 O4 2.223(6) .
V17 O2 2.394(7) .
O26 Zn1 2.457(4) .
N10 C43 1.472(8) .
N10 Zn1 2.088(5) .
N9 C42 1.472(9) .
N9 Zn1 2.123(5) .
O1 Zn4A 1.967(7) 2_665
N8 C37 1.447(10) .
N8 Zn1 2.106(5) .
OW1 Zn1 2.237(4) .
N7 C39 1.416(10) .
N7 Zn1 2.109(5) .
N5 C25 1.343(7) .
N5 C26 1.358(7) .
N5 Zn2 2.215(5) .
N3 C13 1.325(8) .
N3 C24 1.365(7) .
N3 Zn2 2.181(5) .
C26 C28 1.411(8) .
C26 C35 1.434(8) .
N2 C10 1.338(8) .
N2 C11 1.365(8) .
N2 Zn2 2.172(5) .
N4 C22 1.329(8) .
N4 C23 1.356(8) .
N4 Zn2 2.185(5) .
N1 C1 1.314(9) .
N1 C12 1.347(8) .
N1 Zn2 2.157(5) .
N6 C34 1.346(7) .
N6 C35 1.362(7) .
N6 Zn2 2.123(5) .
C11 C7 1.404(9) .
C11 C12 1.443(9) .
C25 C126 1.380(9) .
C28 C27 1.411(8) .
C28 C29 1.413(9) .
C35 C31 1.392(9) .
C22 C21 1.406(9) .
N14 C49 1.455(11) .
N14 Zn3 2.122(6) .
C27 C126 1.360(10) .
C31 C30 1.425(9) .
C31 C32 1.431(9) .
C13 C14 1.417(10) .
C20 C21 1.346(10) .
C20 C19 1.411(9) .
C23 C19 1.404(9) .
C23 C24 1.432(9) .
C12 C4 1.403(9) .
C24 C16 1.405(9) .
C7 C8 1.414(11) .
C7 C6 1.432(11) .
C34 C33 1.375(10) .
C6 C5 1.347(13) .
C42 C43 1.478(10) .
C42 C41 1.509(10) .
C19 C18 1.427(10) .
C17 C18 1.348(11) .
C17 C16 1.438(10) .
N16 C52 1.405(13) .
N16 Zn4A 2.101(10) .
N16 Zn4 2.150(9) .
N16 Zn4A 2.376(10) 2_666
C33 C32 1.354(10) .
C10 C9 1.396(10) .
OW3 Zn3 2.045(6) .
N13 C47 1.435(12) .
N13 Zn3 2.090(6) .
C16 C15 1.404(10) .
C29 C30 1.361(9) .
C5 C4 1.433(11) .
C1 C2 1.400(11) .
C8 C9 1.350(12) .
C15 C14 1.353(11) .
C39 C37 1.381(12) .
N12 C46 1.444(12) .
N12 Zn3 2.133(7) .
C4 C3 1.393(12) .
N11 C45 1.376(14) .
N11 Zn3 2.089(9) .
C52 C51 1.43(2) .
C52 C50 1.488(14) .
C38 C37 1.477(12) .
C3 C2 1.345(13) .
C46 C45 1.435(14) .
C49 C47 1.336(13) .
C49 C48 1.504(14) .
C45 C44 1.520(16) .
N15 C50 1.442(12) .
N15 Zn4A 1.950(7) .
N15 Zn4 2.087(7) .
N15 Zn4A 2.391(7) 2_666
Zn4 Zn4A 0.637(4) 2_666
Zn4 Zn4A 0.637(4) .
Zn4 N15 2.087(7) 2_666
Zn4 N16 2.150(10) 2_666
Zn4A Zn4A 1.275(7) 2_666
Zn4A O1 1.967(7) 2_665
Zn4A N16 2.375(10) 2_666
Zn4A N15 2.391(7) 2_666
