#------------------------------------------------------------------------------
#$Date: 2020-04-03 04:44:09 +0300 (Fri, 03 Apr 2020) $
#$Revision: 249990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/02/7240244.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_7240244
loop_
_publ_author_name
'Ahmed, Belal'
'Jo, Hongil'
'Lee, Suheon'
'Choi, Kwang-Yong'
'Ok, Kang Min'
_publ_section_title
;
 Influence of structure-directing polyhedra and heterocyclic ligands on
 the chain structures and O/F ordering in a series of zinc vanadium
 oxyfluorides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00318B
_journal_year                    2020
_chemical_formula_moiety         'C40 H60 F12 N20 O3 V3 Zn3'
_chemical_formula_sum            'C40 H60 F12 N20 O3 V3 Zn3'
_chemical_formula_weight         1446.07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-02-21 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.827(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4873(8)
_cell_length_b                   14.4408(5)
_cell_length_c                   20.9884(7)
_cell_measurement_reflns_used    2689
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.5695
_cell_measurement_theta_min      2.4075
_cell_measurement_wavelength     0.71073
_cell_volume                     6002.5(4)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.1314
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19943
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.723
_diffrn_reflns_theta_min         1.745
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.6
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     740
_refine_ls_number_reflns         10226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0609P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.13
_refine_ls_wR_factor_ref         0.1781
_reflns_number_gt                4461
_reflns_number_total             10226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00318b2.cif
_cod_data_source_block           compd_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240244
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.839
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.31201(4) 0.26949(7) -0.29951(5) 0.0429(3) Uani 1 d . .
Zn2 Zn 0.01010(4) 0.23585(7) 0.04358(5) 0.0427(3) Uani 1 d . .
Zn3 Zn 0.35992(4) 0.22822(7) 0.36263(5) 0.0459(3) Uani 1 d . .
V1 V -0.16896(6) 0.27437(10) -0.11035(7) 0.0411(4) Uani 1 d . .
V2 V 0.18393(7) 0.18310(11) 0.20087(7) 0.0481(4) Uani 1 d . .
V3 V 0.53677(7) 0.27805(11) 0.51157(8) 0.0508(4) Uani 1 d . .
C1 C -0.3796(5) 0.2690(7) -0.1971(5) 0.072(3) Uani 1 d . .
H1 H -0.3398 0.259 -0.1588 0.087 Uiso 1 calc . .
C2 C -0.4440(5) 0.2787(7) -0.1954(6) 0.083(3) Uani 1 d . .
H2 H -0.4546 0.277 -0.1565 0.099 Uiso 1 calc . .
C3 C -0.4871(5) 0.2911(7) -0.2613(5) 0.064(3) Uani 1 d . .
C4 C -0.5617(5) 0.3074(8) -0.2945(6) 0.097(4) Uani 1 d . .
H4A H -0.5763 0.3034 -0.3438 0.146 Uiso 1 calc . .
H4B H -0.5719 0.3679 -0.2821 0.146 Uiso 1 calc . .
H4C H -0.5848 0.2614 -0.2787 0.146 Uiso 1 calc . .
C5 C -0.2210(4) 0.1072(6) -0.2979(5) 0.053(2) Uani 1 d . .
H5 H -0.1906 0.117 -0.2527 0.064 Uiso 1 calc . .
C6 C -0.2149(4) 0.0394(6) -0.3415(5) 0.058(3) Uani 1 d . .
H6 H -0.1808 -0.0045 -0.3316 0.07 Uiso 1 calc . .
C7 C -0.2693(5) 0.0502(6) -0.4019(5) 0.053(2) Uani 1 d . .
C8 C -0.2899(5) -0.0004(7) -0.4706(5) 0.083(3) Uani 1 d . .
H8A H -0.3015 0.044 -0.5075 0.125 Uiso 1 calc . .
H8B H -0.3282 -0.0391 -0.4772 0.125 Uiso 1 calc . .
H8C H -0.253 -0.0379 -0.4705 0.125 Uiso 1 calc . .
C9 C -0.2978(5) 0.4445(6) -0.3737(5) 0.061(3) Uani 1 d . .
H9 H -0.3383 0.4365 -0.4114 0.073 Uiso 1 calc . .
C10 C -0.2544(5) 0.5155(7) -0.3663(5) 0.076(3) Uani 1 d . .
H10 H -0.2592 0.5629 -0.3978 0.091 Uiso 1 calc . .
C11 C -0.2018(5) 0.5041(7) -0.3032(5) 0.061(3) Uani 1 d . .
C12 C -0.1392(5) 0.5581(8) -0.2652(6) 0.112(5) Uani 1 d . .
H12A H -0.1261 0.5493 -0.2163 0.168 Uiso 1 calc . .
H12B H -0.1476 0.6227 -0.2761 0.168 Uiso 1 calc . .
H12C H -0.1037 0.5372 -0.2786 0.168 Uiso 1 calc . .
C13 C -0.2605(5) 0.0181(7) -0.0964(6) 0.077(3) Uani 1 d . .
H13 H -0.268 -0.0432 -0.111 0.093 Uiso 1 calc . .
C14 C -0.2890(5) 0.0634(7) -0.0577(6) 0.076(3) Uani 1 d . .
H14 H -0.3201 0.0398 -0.041 0.091 Uiso 1 calc . .
C15 C -0.2623(4) 0.1517(7) -0.0481(5) 0.057(2) Uani 1 d . .
C16 C -0.2766(5) 0.2284(6) -0.0082(5) 0.070(3) Uani 1 d . .
H16A H -0.2444 0.2772 -0.0016 0.106 Uiso 1 calc . .
H16B H -0.2733 0.2056 0.0359 0.106 Uiso 1 calc . .
H16C H -0.3213 0.2517 -0.0333 0.106 Uiso 1 calc . .
C17 C -0.0970(4) 0.2339(6) 0.1020(5) 0.060(3) Uani 1 d . .
H17 H -0.1318 0.2337 0.0585 0.072 Uiso 1 calc . .
C18 C -0.1068(5) 0.2341(7) 0.1635(5) 0.071(3) Uani 1 d . .
H18 H -0.1476 0.2345 0.1692 0.085 Uiso 1 calc . .
C19 C -0.0423(5) 0.2335(6) 0.2146(5) 0.056(3) Uani 1 d . .
C20 C -0.0185(5) 0.2326(7) 0.2907(5) 0.080(3) Uani 1 d . .
H20A H 0.0104 0.2849 0.3093 0.12 Uiso 1 calc . .
H20B H 0.0062 0.1765 0.3083 0.12 Uiso 1 calc . .
H20C H -0.0565 0.2357 0.3038 0.12 Uiso 1 calc . .
C21 C 0.0824(4) 0.0730(6) 0.0104(5) 0.054(2) Uani 1 d . .
H21 H 0.1189 0.0731 0.0528 0.065 Uiso 1 calc . .
C22 C 0.0773(5) 0.0163(6) -0.0432(5) 0.066(3) Uani 1 d . .
H22 H 0.1082 -0.0285 -0.0438 0.079 Uiso 1 calc . .
C23 C 0.0173(5) 0.0384(6) -0.0964(5) 0.052(2) Uani 1 d . .
C24 C -0.0184(5) 0.0033(6) -0.1679(5) 0.075(3) Uani 1 d . .
H24A H -0.036 0.0546 -0.1988 0.113 Uiso 1 calc . .
H24B H -0.0549 -0.0362 -0.1696 0.113 Uiso 1 calc . .
H24C H 0.0125 -0.0311 -0.1817 0.113 Uiso 1 calc . .
C25 C 0.0993(5) 0.4013(7) 0.0462(5) 0.062(3) Uani 1 d . .
H25 H 0.1314 0.3892 0.0902 0.075 Uiso 1 calc . .
C26 C 0.1041(5) 0.4717(6) 0.0029(6) 0.065(3) Uani 1 d . .
H26 H 0.1388 0.5145 0.012 0.078 Uiso 1 calc . .
C27 C 0.0465(5) 0.4644(6) -0.0560(5) 0.055(3) Uani 1 d . .
C28 C 0.0260(5) 0.5196(6) -0.1200(5) 0.073(3) Uani 1 d . .
H28A H -0.0223 0.5183 -0.1432 0.11 Uiso 1 calc . .
H28B H 0.0461 0.4939 -0.1497 0.11 Uiso 1 calc . .
H28C H 0.0408 0.5824 -0.1088 0.11 Uiso 1 calc . .
C29 C 0.3300(5) 0.2644(6) 0.4909(4) 0.059(3) Uani 1 d . .
H29 H 0.3747 0.2746 0.5206 0.071 Uiso 1 calc . .
C30 C 0.2748(5) 0.2680(6) 0.5098(5) 0.059(3) Uani 1 d . .
H30 H 0.2757 0.28 0.5537 0.071 Uiso 1 calc . .
C31 C 0.2196(5) 0.2508(6) 0.4520(5) 0.051(2) Uani 1 d . .
C32 C 0.1470(4) 0.2474(7) 0.4393(5) 0.075(3) Uani 1 d . .
H32A H 0.13 0.1862 0.4246 0.112 Uiso 1 calc . .
H32B H 0.1229 0.2912 0.404 0.112 Uiso 1 calc . .
H32C H 0.1411 0.2624 0.4812 0.112 Uiso 1 calc . .
C33 C 0.3621(4) 0.0386(7) 0.3003(5) 0.058(3) Uani 1 d . .
H33 H 0.3178 0.041 0.2681 0.07 Uiso 1 calc . .
C34 C 0.4068(5) -0.0338(7) 0.3061(6) 0.079(3) Uani 1 d . .
H34 H 0.3982 -0.0873 0.2794 0.095 Uiso 1 calc . .
C35 C 0.4660(5) -0.0103(7) 0.3592(6) 0.067(3) Uani 1 d . .
C36 C 0.5335(5) -0.0582(7) 0.3925(7) 0.114(5) Uani 1 d . .
H36A H 0.5454 -0.0624 0.4415 0.171 Uiso 1 calc . .
H36B H 0.5673 -0.0233 0.3836 0.171 Uiso 1 calc . .
H36C H 0.5306 -0.1192 0.3735 0.171 Uiso 1 calc . .
C37 C 0.4187(5) 0.4039(7) 0.3282(5) 0.068(3) Uani 1 d . .
H37 H 0.4556 0.4078 0.3702 0.081 Uiso 1 calc . .
C38 C 0.4031(6) 0.4679(7) 0.2753(6) 0.076(3) Uani 1 d . .
H38 H 0.4273 0.5213 0.2753 0.092 Uiso 1 calc . .
C39 C 0.3462(5) 0.4383(7) 0.2236(6) 0.064(3) Uani 1 d . .
C40 C 0.3040(5) 0.4763(7) 0.1540(5) 0.098(4) Uani 1 d . .
H40A H 0.2993 0.4304 0.1193 0.147 Uiso 1 calc . .
H40B H 0.3254 0.5304 0.1452 0.147 Uiso 1 calc . .
H40C H 0.2602 0.4925 0.1527 0.147 Uiso 1 calc . .
F1 F -0.1317(2) 0.1640(3) -0.1455(2) 0.0499(12) Uani 1 d . .
F2 F -0.1223(2) 0.3572(3) -0.1484(2) 0.0551(13) Uani 1 d . .
F3 F -0.2403(2) 0.2682(3) -0.2024(2) 0.0506(12) Uani 1 d . .
F4 F -0.0835(2) 0.2572(3) -0.0321(2) 0.0503(12) Uani 1 d . .
F5 F 0.2274(3) 0.2524(4) 0.1570(3) 0.094(2) Uani 1 d . .
F6 F 0.1397(2) 0.2005(3) 0.2623(2) 0.0591(14) Uani 1 d . .
F7 F 0.1022(2) 0.2219(3) 0.1305(2) 0.0607(14) Uani 1 d . .
F8 F 0.2647(2) 0.2038(3) 0.2820(2) 0.0586(13) Uani 1 d . .
F9 F 0.4514(2) 0.2451(3) 0.4423(2) 0.0630(14) Uani 1 d . .
F10 F 0.4884(2) 0.3149(4) 0.5640(2) 0.0781(17) Uani 1 d . .
F11 F 0.5664(2) 0.1638(3) 0.4919(3) 0.0687(15) Uani 1 d . .
F12 F -0.3894(2) 0.2676(3) -0.3994(2) 0.0591(13) Uani 1 d . .
N1 N -0.3844(3) 0.2764(5) -0.2618(4) 0.0456(17) Uani 1 d . .
N2 N -0.4505(3) 0.2903(4) -0.3004(4) 0.0488(19) Uani 1 d . .
H3 H -0.4671 0.2978 -0.3445 0.059 Uiso 1 d . .
N3 N -0.2769(3) 0.1567(4) -0.3300(3) 0.0421(17) Uani 1 d . .
N4 N -0.3056(3) 0.1206(5) -0.3935(4) 0.0492(18) Uani 1 d . .
H7 H -0.3427 0.14 -0.4248 0.059 Uiso 1 d . .
N5 N -0.2743(4) 0.3871(5) -0.3192(4) 0.0526(19) Uani 1 d . .
N6 N -0.2150(3) 0.4256(5) -0.2772(4) 0.0506(19) Uani 1 d . .
H11 H -0.1889 0.4025 -0.2382 0.061 Uiso 1 d . .
N7 N -0.2196(3) 0.1619(5) -0.0804(3) 0.0473(18) Uani 1 d . .
N8 N -0.2199(3) 0.0782(5) -0.1095(4) 0.055(2) Uani 1 d . .
H15 H -0.1967 0.0651 -0.1337 0.066 Uiso 1 d . .
N9 N -0.0331(3) 0.2340(5) 0.1124(4) 0.0485(18) Uani 1 d . .
N10 N -0.0003(3) 0.2330(4) 0.1815(3) 0.0426(17) Uani 1 d . .
H19 H 0.0429 0.2322 0.2022 0.051 Uiso 1 d . .
N11 N 0.0289(3) 0.1284(4) -0.0049(4) 0.0414(17) Uani 1 d . .
N12 N -0.0092(3) 0.1059(4) -0.0711(4) 0.0449(18) Uani 1 d . .
H23 H -0.047 0.1325 -0.0945 0.054 Uiso 1 d . .
N13 N 0.0423(3) 0.3538(4) 0.0159(4) 0.0444(18) Uani 1 d . .
N14 N 0.0118(3) 0.3947(5) -0.0459(4) 0.0465(18) Uani 1 d . .
H27 H -0.0267 0.3774 -0.076 0.056 Uiso 1 d . .
N15 N 0.3093(3) 0.2441(5) 0.4237(3) 0.0484(19) Uani 1 d . .
N16 N 0.2414(3) 0.2363(4) 0.4007(3) 0.0453(18) Uani 1 d . .
H31 H 0.2156 0.2236 0.3587 0.054 Uiso 1 d . .
N17 N 0.3915(3) 0.1038(5) 0.3472(4) 0.0482(18) Uani 1 d . .
N18 N 0.4554(3) 0.0718(5) 0.3837(4) 0.058(2) Uani 1 d . .
H35 H 0.485 0.1009 0.4178 0.07 Uiso 1 d . .
N19 N 0.3733(3) 0.3361(5) 0.3105(3) 0.0482(19) Uani 1 d . .
N20 N 0.3290(3) 0.3602(5) 0.2462(4) 0.061(2) Uani 1 d . .
H39 H 0.2936 0.3288 0.2227 0.073 Uiso 1 d . .
O1 O -0.2025(2) 0.3474(4) -0.0759(3) 0.0502(15) Uani 1 d . .
O2 O 0.1876(3) 0.0759(4) 0.1849(3) 0.073(2) Uani 1 d . .
O3 O 0.5604(3) 0.3608(4) 0.4776(3) 0.078(2) Uani 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.006 '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'
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
N5 Zn1 N3 113.2(3) . . ?
N5 Zn1 N1 118.7(3) . . ?
N3 Zn1 N1 127.9(3) . . ?
N5 Zn1 F3 90.2(2) . . ?
N3 Zn1 F3 94.6(2) . . ?
N1 Zn1 F3 90.4(2) . . ?
N5 Zn1 F12 91.8(3) . . ?
N3 Zn1 F12 85.5(2) . . ?
N1 Zn1 F12 87.7(2) . . ?
F3 Zn1 F12 177.69(18) . . ?
N11 Zn2 N9 127.3(3) . . ?
N11 Zn2 N13 110.7(3) . . ?
N9 Zn2 N13 122.0(3) . . ?
N11 Zn2 F4 93.1(2) . . ?
N9 Zn2 F4 88.3(2) . . ?
N13 Zn2 F4 89.6(2) . . ?
N11 Zn2 F7 93.4(2) . . ?
N9 Zn2 F7 85.2(2) . . ?
N13 Zn2 F7 91.1(2) . . ?
F4 Zn2 F7 172.74(18) . . ?
N19 Zn3 N17 119.1(3) . . ?
N19 Zn3 N15 119.7(3) . . ?
N17 Zn3 N15 121.0(3) . . ?
N19 Zn3 F9 93.3(2) . . ?
N17 Zn3 F9 87.7(2) . . ?
N15 Zn3 F9 93.0(2) . . ?
N19 Zn3 F8 89.5(2) . . ?
N17 Zn3 F8 90.3(2) . . ?
N15 Zn3 F8 86.2(2) . . ?
F9 Zn3 F8 177.1(2) . . ?
O1 V1 F2 100.2(2) . . ?
O1 V1 F4 98.3(2) . . ?
F2 V1 F4 87.51(19) . . ?
O1 V1 F3 99.2(2) . . ?
F2 V1 F3 87.29(19) . . ?
F4 V1 F3 162.4(2) . . ?
O1 V1 F1 170.0(2) . . ?
F2 V1 F1 89.70(19) . . ?
F4 V1 F1 80.37(18) . . ?
F3 V1 F1 82.75(18) . . ?
O1 V1 N7 89.9(3) . . ?
F2 V1 N7 169.4(2) . . ?
F4 V1 N7 94.3(2) . . ?
F3 V1 N7 87.9(2) . . ?
F1 V1 N7 80.3(2) . . ?
O2 V2 F5 110.3(3) . . ?
O2 V2 F7 103.4(3) . . ?
F5 V2 F7 86.9(2) . . ?
O2 V2 F6 110.6(3) . . ?
F5 V2 F6 139.1(3) . . ?
F7 V2 F6 86.1(2) . . ?
O2 V2 F8 103.6(3) . . ?
F5 V2 F8 84.2(2) . . ?
F7 V2 F8 153.0(2) . . ?
F6 V2 F8 84.0(2) . . ?
O3 V3 F10 113.7(3) . . ?
O3 V3 F11 111.9(3) . . ?
F10 V3 F11 134.3(3) . . ?
O3 V3 F9 103.1(3) . . ?
F10 V3 F9 86.0(2) . . ?
F11 V3 F9 85.5(2) . . ?
O3 V3 F12 102.1(3) . 1_656 ?
F10 V3 F12 83.6(2) . 1_656 ?
F11 V3 F12 85.6(2) . 1_656 ?
F9 V3 F12 154.8(2) . 1_656 ?
N1 C1 C2 109.3(9) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C3 C2 C1 106.2(9) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
N2 C3 C2 107.2(8) . . ?
N2 C3 C4 119.5(9) . . ?
C2 C3 C4 133.2(10) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 110.1(8) . . ?
N3 C5 H5 124.9 . . ?
C6 C5 H5 124.9 . . ?
C7 C6 C5 105.6(8) . . ?
C7 C6 H6 127.2 . . ?
C5 C6 H6 127.2 . . ?
N4 C7 C6 107.4(8) . . ?
N4 C7 C8 121.4(8) . . ?
C6 C7 C8 131.1(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C10 110.8(9) . . ?
N5 C9 H9 124.6 . . ?
C10 C9 H9 124.6 . . ?
C9 C10 C11 106.9(9) . . ?
C9 C10 H10 126.5 . . ?
C11 C10 H10 126.5 . . ?
N6 C11 C10 105.7(8) . . ?
N6 C11 C12 121.0(9) . . ?
C10 C11 C12 133.3(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N8 C13 C14 106.9(9) . . ?
N8 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
C13 C14 C15 105.9(9) . . ?
C13 C14 H14 127 . . ?
C15 C14 H14 127 . . ?
N7 C15 C14 110.7(9) . . ?
N7 C15 C16 122.1(9) . . ?
C14 C15 C16 127.1(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N9 C17 C18 112.0(8) . . ?
N9 C17 H17 124 . . ?
C18 C17 H17 124 . . ?
C19 C18 C17 104.7(8) . . ?
C19 C18 H18 127.7 . . ?
C17 C18 H18 127.7 . . ?
N10 C19 C18 105.7(8) . . ?
N10 C19 C20 122.8(9) . . ?
C18 C19 C20 131.4(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C21 C22 112.1(8) . . ?
N11 C21 H21 123.9 . . ?
C22 C21 H21 123.9 . . ?
C21 C22 C23 106.2(8) . . ?
C21 C22 H22 126.9 . . ?
C23 C22 H22 126.9 . . ?
N12 C23 C22 104.9(8) . . ?
N12 C23 C24 121.1(9) . . ?
C22 C23 C24 134.0(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N13 C25 C26 110.5(9) . . ?
N13 C25 H25 124.7 . . ?
C26 C25 H25 124.7 . . ?
C27 C26 C25 105.2(8) . . ?
C27 C26 H26 127.4 . . ?
C25 C26 H26 127.4 . . ?
N14 C27 C26 106.5(9) . . ?
N14 C27 C28 124.8(9) . . ?
C26 C27 C28 128.7(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N15 C29 C30 109.7(8) . . ?
N15 C29 H29 125.2 . . ?
C30 C29 H29 125.2 . . ?
C31 C30 C29 106.6(8) . . ?
C31 C30 H30 126.7 . . ?
C29 C30 H30 126.7 . . ?
N16 C31 C30 106.9(8) . . ?
N16 C31 C32 121.4(8) . . ?
C30 C31 C32 131.7(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N17 C33 C34 110.7(8) . . ?
N17 C33 H33 124.7 . . ?
C34 C33 H33 124.7 . . ?
C35 C34 C33 106.1(9) . . ?
C35 C34 H34 127 . . ?
C33 C34 H34 127 . . ?
N18 C35 C34 106.6(8) . . ?
N18 C35 C36 120.1(10) . . ?
C34 C35 C36 133.2(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N19 C37 C38 110.1(9) . . ?
N19 C37 H37 124.9 . . ?
C38 C37 H37 124.9 . . ?
C39 C38 C37 107.3(9) . . ?
C39 C38 H38 126.4 . . ?
C37 C38 H38 126.4 . . ?
N20 C39 C38 105.7(9) . . ?
N20 C39 C40 120.9(10) . . ?
C38 C39 C40 133.4(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
V1 F3 Zn1 176.3(3) . . ?
V1 F4 Zn2 174.6(2) . . ?
V2 F7 Zn2 167.6(3) . . ?
V2 F8 Zn3 172.8(3) . . ?
V3 F9 Zn3 171.9(3) . . ?
V3 F12 Zn1 174.0(3) 1_454 . ?
C1 N1 N2 105.9(7) . . ?
C1 N1 Zn1 129.5(6) . . ?
N2 N1 Zn1 124.5(5) . . ?
C3 N2 N1 111.3(7) . . ?
C3 N2 H3 124.3 . . ?
N1 N2 H3 124.4 . . ?
C5 N3 N4 105.7(7) . . ?
C5 N3 Zn1 130.7(6) . . ?
N4 N3 Zn1 123.4(5) . . ?
C7 N4 N3 111.2(7) . . ?
C7 N4 H7 124.3 . . ?
N3 N4 H7 124.5 . . ?
C9 N5 N6 104.4(7) . . ?
C9 N5 Zn1 130.8(6) . . ?
N6 N5 Zn1 124.8(6) . . ?
C11 N6 N5 112.1(7) . . ?
C11 N6 H11 123.8 . . ?
N5 N6 H11 124.1 . . ?
C15 N7 N8 104.2(7) . . ?
C15 N7 V1 137.9(7) . . ?
N8 N7 V1 116.9(5) . . ?
C13 N8 N7 112.3(8) . . ?
C13 N8 H15 123.7 . . ?
N7 N8 H15 124.1 . . ?
C17 N9 N10 105.0(7) . . ?
C17 N9 Zn2 129.3(6) . . ?
N10 N9 Zn2 125.7(5) . . ?
C19 N10 N9 112.6(7) . . ?
C19 N10 H19 123.5 . . ?
N9 N10 H19 123.9 . . ?
C21 N11 N12 103.1(7) . . ?
C21 N11 Zn2 132.4(6) . . ?
N12 N11 Zn2 123.6(5) . . ?
C23 N12 N11 113.6(7) . . ?
C23 N12 H23 123.5 . . ?
N11 N12 H23 122.9 . . ?
C25 N13 N14 104.5(7) . . ?
C25 N13 Zn2 130.9(7) . . ?
N14 N13 Zn2 123.9(5) . . ?
C27 N14 N13 113.3(7) . . ?
C27 N14 H27 123.1 . . ?
N13 N14 H27 123.6 . . ?
C29 N15 N16 105.5(7) . . ?
C29 N15 Zn3 131.5(6) . . ?
N16 N15 Zn3 123.0(5) . . ?
C31 N16 N15 111.3(7) . . ?
C31 N16 H31 124.6 . . ?
N15 N16 H31 124.1 . . ?
C33 N17 N18 105.1(7) . . ?
C33 N17 Zn3 131.7(6) . . ?
N18 N17 Zn3 123.0(5) . . ?
C35 N18 N17 111.5(7) . . ?
C35 N18 H35 124.5 . . ?
N17 N18 H35 124.1 . . ?
C37 N19 N20 104.1(7) . . ?
C37 N19 Zn3 132.1(6) . . ?
N20 N19 Zn3 123.5(6) . . ?
C39 N20 N19 112.8(8) . . ?
C39 N20 H39 123.4 . . ?
N19 N20 H39 123.8 . . ?
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
Zn1 N5 1.993(7) . ?
Zn1 N3 2.001(7) . ?
Zn1 N1 2.004(6) . ?
Zn1 F3 2.023(4) . ?
Zn1 F12 2.111(4) . ?
Zn2 N11 1.982(6) . ?
Zn2 N9 1.999(7) . ?
Zn2 N13 2.008(7) . ?
Zn2 F4 2.046(4) . ?
Zn2 F7 2.118(4) . ?
Zn3 N19 1.987(7) . ?
Zn3 N17 1.991(7) . ?
Zn3 N15 1.991(6) . ?
Zn3 F9 2.042(4) . ?
Zn3 F8 2.118(4) . ?
V1 O1 1.599(5) . ?
V1 F2 1.922(4) . ?
V1 F4 1.946(4) . ?
V1 F3 1.948(4) . ?
V1 F1 2.045(4) . ?
V1 N7 2.179(7) . ?
V2 O2 1.593(6) . ?
V2 F5 1.841(5) . ?
V2 F7 1.888(4) . ?
V2 F6 1.893(4) . ?
V2 F8 1.926(4) . ?
V3 O3 1.573(6) . ?
V3 F10 1.861(5) . ?
V3 F11 1.871(5) . ?
V3 F9 1.906(4) . ?
V3 F12 1.932(4) 1_656 ?
C1 N1 1.325(11) . ?
C1 C2 1.405(12) . ?
C1 H1 0.93 . ?
C2 C3 1.345(12) . ?
C2 H2 0.93 . ?
C3 N2 1.339(10) . ?
C3 C4 1.499(12) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 N3 1.334(9) . ?
C5 C6 1.380(11) . ?
C5 H5 0.93 . ?
C6 C7 1.359(11) . ?
C6 H6 0.93 . ?
C7 N4 1.334(9) . ?
C7 C8 1.521(11) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 N5 1.343(10) . ?
C9 C10 1.353(11) . ?
C9 H9 0.93 . ?
C10 C11 1.376(12) . ?
C10 H10 0.93 . ?
C11 N6 1.334(10) . ?
C11 C12 1.491(12) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 N8 1.333(10) . ?
C13 C14 1.360(12) . ?
C13 H13 0.93 . ?
C14 C15 1.380(12) . ?
C14 H14 0.93 . ?
C15 N7 1.345(10) . ?
C15 C16 1.490(11) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 N9 1.303(9) . ?
C17 C18 1.386(12) . ?
C17 H17 0.93 . ?
C18 C19 1.385(12) . ?
C18 H18 0.93 . ?
C19 N10 1.336(9) . ?
C19 C20 1.474(12) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 N11 1.333(9) . ?
C21 C22 1.362(11) . ?
C21 H21 0.93 . ?
C22 C23 1.376(11) . ?
C22 H22 0.93 . ?
C23 N12 1.339(9) . ?
C23 C24 1.486(11) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 N13 1.329(10) . ?
C25 C26 1.395(12) . ?
C25 H25 0.93 . ?
C26 C27 1.372(12) . ?
C26 H26 0.93 . ?
C27 N14 1.318(9) . ?
C27 C28 1.476(11) . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C29 N15 1.337(9) . ?
C29 C30 1.391(11) . ?
C29 H29 0.93 . ?
C30 C31 1.351(11) . ?
C30 H30 0.93 . ?
C31 N16 1.346(9) . ?
C31 C32 1.477(11) . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 N17 1.332(10) . ?
C33 C34 1.392(12) . ?
C33 H33 0.93 . ?
C34 C35 1.370(12) . ?
C34 H34 0.93 . ?
C35 N18 1.348(10) . ?
C35 C36 1.510(12) . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 N19 1.330(10) . ?
C37 C38 1.382(12) . ?
C37 H37 0.93 . ?
C38 C39 1.352(12) . ?
C38 H38 0.93 . ?
C39 N20 1.329(10) . ?
C39 C40 1.493(12) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
F12 V3 1.931(4) 1_454 ?
N1 N2 1.350(8) . ?
N2 H3 0.86 . ?
N3 N4 1.338(8) . ?
N4 H7 0.86 . ?
N5 N6 1.356(8) . ?
N6 H11 0.8598 . ?
N7 N8 1.352(8) . ?
N8 H15 0.86 . ?
N9 N10 1.343(8) . ?
N10 H19 0.8599 . ?
N11 N12 1.350(8) . ?
N12 H23 0.8598 . ?
N13 N14 1.342(8) . ?
N14 H27 0.8599 . ?
N15 N16 1.352(8) . ?
N16 H31 0.8599 . ?
N17 N18 1.366(8) . ?
N18 H35 0.8601 . ?
N19 N20 1.361(8) . ?
N20 H39 0.86 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5 F1 0.93 2.22 3.134(10) 168.4 .
C16 H16A O1 0.96 2.31 3.043(10) 132.2 .
C20 H20C F2 0.96 2.43 3.242(10) 142.1 4_566
C21 H21 O2 0.93 2.59 3.480(11) 160.7 .
C26 H26 O1 0.93 2.5 3.336(10) 150.5 3_565
C29 H29 F10 0.93 2.33 3.226(10) 162.7 .
C37 H37 O3 0.93 2.58 3.475(12) 160.9 .
N2 H3 F10 0.86 1.8 2.655(8) 172.9 1_454
N2 H3 F12 0.86 2.41 2.875(8) 114.7 .
N4 H7 F11 0.86 2.08 2.934(8) 169.8 1_454
N4 H7 F12 0.86 2.26 2.755(8) 116.8 .
N6 H11 F2 0.86 1.98 2.841(8) 174.8 .
N6 H11 F3 0.86 2.49 2.930(8) 112.8 .
N8 H15 F1 0.86 2.08 2.610(8) 119.3 .
N8 H15 O2 0.86 2.35 2.965(9) 129.2 3
N10 H19 F6 0.86 2.02 2.862(8) 165.1 .
N10 H19 F7 0.86 2.32 2.802(8) 115.5 .
N12 H23 F1 0.86 1.78 2.623(7) 168.3 .
N12 H23 F4 0.86 2.52 3.001(8) 115.8 .
N14 H27 F2 0.86 2.05 2.900(8) 171.3 .
N14 H27 F4 0.86 2.5 2.946(8) 113.4 .
N16 H31 F6 0.86 2.07 2.925(8) 169.9 .
N16 H31 F8 0.86 2.26 2.766(8) 117.7 .
N18 H35 F9 0.86 2.33 2.803(9) 115.3 .
N18 H35 F11 0.86 2.05 2.900(9) 170.7 .
N20 H39 F5 0.86 1.9 2.744(9) 165.8 .
N20 H39 F8 0.86 2.41 2.895(9) 116.6 .
