#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:23:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179576 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/41/4504184.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_4504184
loop_
_publ_author_name
'Welk, Margaret E.'
'Stern, Charlotte L.'
'Poeppelmeier, Kenneth R.'
'Norquist, Alexander J.'
_publ_section_title
;
 Effects of Reaction Gel Dehydration on the Synthesis of Cu(NC5H5)4VOF4and
 [Cu(NC5H5)4VOF4][Cu(NC5H5)4(H2O)VOF4]·H2O
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              956
_journal_paper_doi               10.1021/cg0609062
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C40 H44 Cu2 F8 N8 O4 V2'
_chemical_formula_sum            'C40 H44 Cu2 F8 N8 O4 V2'
_chemical_formula_weight         1081.80
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-10-05
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 105.4560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5464(7)
_cell_length_b                   17.0621(11)
_cell_length_c                   14.0941(10)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2212.6(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20301
_diffrn_reflns_theta_full        27.159
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         1.499
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      1.596(7)
_exptl_crystal_density_method    'flotation pycnometry'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8623
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.003457
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 19.4 31.8 19.9 8.25 2.38 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0818
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0764
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3227
_reflns_number_total             5474
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.11225(4)
_oxford_structure_analysis_title '10051044 Compound X'
_cod_data_source_file            cg0609062si20061211_025118.cif
_cod_data_source_block
'[Cu~2~(pyridine)~8~(VOF~4~)~2~(H~2~O)].H~2~O_1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/m 1 '
_cod_database_code               4504184
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z
x,-y+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.18272(6) 0.2500 0.59006(4) 0.0236 1.0000 Uani S T
Cu2 Cu 1.0000 0.5000 1.0000 0.0216 1.0000 Uani S .
V1 V 0.51340(8) 0.2500 0.48143(6) 0.0235 1.0000 Uani S T
V2 V 1.01344(8) 0.7500 1.01020(5) 0.0187 1.0000 Uani S T
O1 O 0.3699(3) 0.2500 0.5256(2) 0.0245 1.0000 Uani S T
O2 O 1.1589(4) 0.7500 0.9713(3) 0.0275 1.0000 Uani S T
O3 O 0.5330(4) 0.750000(6) 0.8354(3) 0.0369 1.0000 Uani S T
O4 O -0.0744(4) 0.250000(6) 0.6730(2) 0.0361 1.0000 Uani S T
F1 F 0.4142(4) 0.2500 0.3477(2) 0.0427 1.0000 Uani S T
F2 F 0.6507(4) 0.2500 0.6056(3) 0.0744 1.0000 Uani S T
F3 F 0.5792(4) 0.3419(2) 0.4643(3) 0.0994 1.0000 Uani . .
F4 F 0.8307(3) 0.7500 0.9227(2) 0.0315 1.0000 Uani S T
F5 F 0.9880(2) 0.63838(10) 1.00472(14) 0.0257 1.0000 Uani . .
F6 F 1.0591(4) 0.7500 1.1329(2) 0.0455 1.0000 Uani S T
N1 N 0.3148(4) 0.2500 0.7308(3) 0.0211 1.0000 Uani S T
N2 N 0.1703(3) 0.37020(17) 0.59594(18) 0.0252 1.0000 Uani . .
N3 N 0.0416(4) 0.2500 0.4526(3) 0.0246 1.0000 Uani S T
N4 N 0.8583(3) 0.50126(16) 0.86255(18) 0.0219 1.0000 Uani . .
N5 N 1.1723(3) 0.50680(17) 0.93961(18) 0.0234 1.0000 Uani . .
C1 C 0.4599(5) 0.250000(7) 0.7470(3) 0.0285 1.0000 Uani S T
C2 C 0.5542(5) 0.250000(7) 0.8407(4) 0.0301 1.0000 Uani S T
C3 C 0.4975(5) 0.250000(7) 0.9211(4) 0.0306 1.0000 Uani S T
C4 C 0.3471(6) 0.250000(7) 0.9048(4) 0.0300 1.0000 Uani S T
C5 C 0.2610(5) 0.250000(7) 0.8095(3) 0.0246 1.0000 Uani S T
C6 C 0.2656(4) 0.4157(2) 0.5681(3) 0.0342 1.0000 Uani . .
C7 C 0.2636(5) 0.4967(2) 0.5745(3) 0.0406 1.0000 Uani . .
C8 C 0.1602(5) 0.5323(2) 0.6115(3) 0.0418 1.0000 Uani . .
C9 C 0.0615(5) 0.4856(2) 0.6409(3) 0.0461 1.0000 Uani . .
C10 C 0.0688(4) 0.4052(2) 0.6316(3) 0.0372 1.0000 Uani . .
C11 C -0.1007(6) 0.250000(7) 0.4370(4) 0.0377 1.0000 Uani S T
C12 C -0.1958(6) 0.250000(7) 0.3436(4) 0.0403 1.0000 Uani S T
C13 C -0.1429(6) 0.250000(7) 0.2634(4) 0.0349 1.0000 Uani S T
C14 C 0.0026(7) 0.250000(7) 0.2788(5) 0.0944 1.0000 Uani S T
C15 C 0.0918(7) 0.250000(7) 0.3737(5) 0.0889 1.0000 Uani S T
C16 C 0.7983(4) 0.5687(2) 0.8216(2) 0.0288 1.0000 Uani . .
C17 C 0.7016(4) 0.5722(2) 0.7288(3) 0.0338 1.0000 Uani . .
C18 C 0.6657(4) 0.5034(2) 0.6761(2) 0.0335 1.0000 Uani . .
C19 C 0.7248(4) 0.4339(2) 0.7170(3) 0.0356 1.0000 Uani . .
C20 C 0.8209(4) 0.4347(2) 0.8104(3) 0.0313 1.0000 Uani . .
C21 C 1.2290(5) 0.4444(2) 0.9074(3) 0.0434 1.0000 Uani . .
C22 C 1.3455(5) 0.4490(2) 0.8666(4) 0.0539 1.0000 Uani . .
C23 C 1.4074(4) 0.5200(2) 0.8590(3) 0.0357 1.0000 Uani . .
C24 C 1.3510(4) 0.5845(2) 0.8907(3) 0.0413 1.0000 Uani . .
C25 C 1.2340(4) 0.5764(2) 0.9304(3) 0.0421 1.0000 Uani . .
H1 H 0.5014 0.2500 0.6889 0.0341 1.0000 Uiso RS .
H2 H 0.6618 0.2500 0.8504 0.0343 1.0000 Uiso RS .
H3 H 0.5625 0.2500 0.9897 0.0357 1.0000 Uiso RS .
H4 H 0.3030 0.2500 0.9617 0.0367 1.0000 Uiso RS .
H5 H 0.1531 0.2500 0.7982 0.0313 1.0000 Uiso RS .
H6 H 0.3368 0.3919 0.5430 0.0424 1.0000 Uiso R .
H7 H 0.3313 0.5270 0.5536 0.0495 1.0000 Uiso R .
H8 H 0.1571 0.5870 0.6163 0.0491 1.0000 Uiso R .
H9 H -0.0110 0.5080 0.6668 0.0565 1.0000 Uiso R .
H10 H 0.0018 0.3739 0.6516 0.0463 1.0000 Uiso R .
H11 H -0.1418 0.2500 0.4953 0.0443 1.0000 Uiso RS .
H12 H -0.3031 0.2500 0.3356 0.0455 1.0000 Uiso RS .
H13 H -0.2098 0.2500 0.1954 0.0403 1.0000 Uiso RS .
H14 H 0.0455 0.2500 0.2214 0.1085 1.0000 Uiso RS .
H15 H 0.1995 0.2500 0.3834 0.0968 1.0000 Uiso RS .
H16 H 0.8231 0.6154 0.8578 0.0341 1.0000 Uiso R .
H17 H 0.6606 0.6198 0.7026 0.0405 1.0000 Uiso R .
H18 H 0.6029 0.5039 0.6136 0.0382 1.0000 Uiso R .
H19 H 0.7001 0.3872 0.6820 0.0414 1.0000 Uiso R .
H20 H 0.8628 0.3877 0.8388 0.0374 1.0000 Uiso R .
H21 H 1.1871 0.3957 0.9140 0.0553 1.0000 Uiso R .
H22 H 1.3812 0.4043 0.8440 0.0705 1.0000 Uiso R .
H23 H 1.4885 0.5236 0.8324 0.0422 1.0000 Uiso R .
H24 H 1.3898 0.6338 0.8856 0.0515 1.0000 Uiso R .
H25 H 1.1932 0.6206 0.9524 0.0536 1.0000 Uiso R .
H26 H 0.5308 0.7500 0.7640 0.0432 1.0000 Uiso RS .
H27 H 0.6362 0.7500 0.8763 0.0432 1.0000 Uiso RS .
H28 H -0.1783 0.2500 0.6335 0.0434 1.0000 Uiso RS .
H29 H -0.0696 0.2500 0.7447 0.0434 1.0000 Uiso RS .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
V 0.3005 0.5294 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780
1.2199 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 4_555 Cu1 O1 . 94.48(7) yes
N2 4_555 Cu1 N1 . 89.32(7) yes
O1 . Cu1 N1 . 92.40(13) yes
N2 4_555 Cu1 N2 . 170.99(15) yes
O1 . Cu1 N2 . 94.48(7) yes
N1 . Cu1 N2 . 89.32(7) yes
N2 4_555 Cu1 N3 . 90.44(7) yes
O1 . Cu1 N3 . 90.66(13) yes
N1 . Cu1 N3 . 176.94(15) yes
N2 . Cu1 N3 . 90.44(7) yes
F5 2_767 Cu2 N5 2_767 90.30(9) yes
F5 2_767 Cu2 N4 2_767 89.51(9) yes
N5 2_767 Cu2 N4 2_767 90.43(10) yes
F5 2_767 Cu2 F5 . 179.995 yes
N5 2_767 Cu2 F5 . 89.70(9) yes
N4 2_767 Cu2 F5 . 90.49(9) yes
F5 2_767 Cu2 N4 . 90.49(9) yes
N5 2_767 Cu2 N4 . 89.57(10) yes
N4 2_767 Cu2 N4 . 179.994 yes
F5 . Cu2 N4 . 89.51(9) yes
F5 2_767 Cu2 N5 . 89.70(9) yes
N5 2_767 Cu2 N5 . 179.994 yes
N4 2_767 Cu2 N5 . 89.57(10) yes
F5 . Cu2 N5 . 90.30(9) yes
N4 . Cu2 N5 . 90.43(10) yes
F3 4_555 V1 O1 . 114.95(16) yes
F3 4_555 V1 F1 . 87.97(13) yes
O1 . V1 F1 . 97.58(15) yes
F3 4_555 V1 F2 . 86.63(13) yes
O1 . V1 F2 . 95.24(16) yes
F1 . V1 F2 . 167.18(16) yes
F3 4_555 V1 F3 . 130.0(3) yes
O1 . V1 F3 . 114.95(16) yes
F1 . V1 F3 . 87.97(13) yes
F2 . V1 F3 . 86.63(13) yes
F5 4_565 V2 O2 . 95.55(6) yes
F5 4_565 V2 F4 . 83.48(6) yes
O2 . V2 F4 . 120.96(16) yes
F5 4_565 V2 F5 . 165.99(12) yes
O2 . V2 F5 . 95.55(6) yes
F4 . V2 F5 . 83.48(6) yes
F5 4_565 V2 F6 . 92.12(6) yes
O2 . V2 F6 . 109.89(18) yes
F4 . V2 F6 . 129.14(16) yes
F5 . V2 F6 . 92.12(6) yes
Cu1 . O1 V1 . 178.01(18) yes
H26 . O3 H27 . 109.5 no
H28 . O4 H29 . 109.5 no
Cu2 . F5 V2 . 170.14(10) yes
Cu1 . N1 C1 . 120.4(3) yes
Cu1 . N1 C5 . 121.9(3) yes
C1 . N1 C5 . 117.7(4) yes
Cu1 . N2 C6 . 121.2(2) yes
Cu1 . N2 C10 . 120.9(2) yes
C6 . N2 C10 . 117.9(3) yes
Cu1 . N3 C11 . 123.2(3) yes
Cu1 . N3 C15 . 120.1(4) yes
C11 . N3 C15 . 116.7(4) yes
Cu2 . N4 C16 . 120.9(2) yes
Cu2 . N4 C20 . 121.3(2) yes
C16 . N4 C20 . 117.8(3) yes
Cu2 . N5 C21 . 122.9(2) yes
Cu2 . N5 C25 . 120.7(2) yes
C21 . N5 C25 . 116.4(3) yes
N1 . C1 C2 . 122.7(4) yes
N1 . C1 H1 . 118.5 no
C2 . C1 H1 . 118.8 no
C1 . C2 C3 . 119.1(4) yes
C1 . C2 H2 . 120.9 no
C3 . C2 H2 . 120.1 no
C2 . C3 C4 . 118.5(5) yes
C2 . C3 H3 . 121.1 no
C4 . C3 H3 . 120.4 no
C3 . C4 C5 . 118.8(4) yes
C3 . C4 H4 . 120.3 no
C5 . C4 H4 . 120.9 no
C4 . C5 N1 . 123.2(4) yes
C4 . C5 H5 . 118.5 no
N1 . C5 H5 . 118.3 no
N2 . C6 C7 . 122.7(4) yes
N2 . C6 H6 . 118.6 no
C7 . C6 H6 . 118.7 no
C6 . C7 C8 . 119.4(4) yes
C6 . C7 H7 . 120.6 no
C8 . C7 H7 . 120.0 no
C7 . C8 C9 . 118.3(4) yes
C7 . C8 H8 . 120.5 no
C9 . C8 H8 . 121.1 no
C8 . C9 C10 . 119.3(4) yes
C8 . C9 H9 . 120.8 no
C10 . C9 H9 . 119.8 no
C9 . C10 N2 . 122.4(4) yes
C9 . C10 H10 . 119.0 no
N2 . C10 H10 . 118.6 no
N3 . C11 C12 . 122.9(5) yes
N3 . C11 H11 . 118.4 no
C12 . C11 H11 . 118.7 no
C11 . C12 C13 . 119.8(5) yes
C11 . C12 H12 . 119.9 no
C13 . C12 H12 . 120.2 no
C12 . C13 C14 . 117.6(5) yes
C12 . C13 H13 . 121.0 no
C14 . C13 H13 . 121.4 no
C13 . C14 C15 . 120.0(6) yes
C13 . C14 H14 . 119.8 no
C15 . C14 H14 . 120.3 no
C14 . C15 N3 . 123.1(6) yes
C14 . C15 H15 . 118.6 no
N3 . C15 H15 . 118.3 no
N4 . C16 C17 . 122.8(3) yes
N4 . C16 H16 . 118.3 no
C17 . C16 H16 . 118.9 no
C16 . C17 C18 . 118.6(3) yes
C16 . C17 H17 . 120.9 no
C18 . C17 H17 . 120.5 no
C17 . C18 C19 . 119.5(3) yes
C17 . C18 H18 . 120.6 no
C19 . C18 H18 . 119.9 no
C18 . C19 C20 . 118.9(3) yes
C18 . C19 H19 . 119.9 no
C20 . C19 H19 . 121.2 no
C19 . C20 N4 . 122.4(3) yes
C19 . C20 H20 . 119.7 no
N4 . C20 H20 . 117.8 no
N5 . C21 C22 . 122.9(4) yes
N5 . C21 H21 . 117.0 no
C22 . C21 H21 . 120.1 no
C21 . C22 C23 . 119.7(4) yes
C21 . C22 H22 . 120.5 no
C23 . C22 H22 . 119.8 no
C22 . C23 C24 . 118.6(3) yes
C22 . C23 H23 . 120.4 no
C24 . C23 H23 . 121.1 no
C23 . C24 C25 . 119.1(4) yes
C23 . C24 H24 . 120.6 no
C25 . C24 H24 . 120.3 no
C24 . C25 N5 . 123.3(3) yes
C24 . C25 H25 . 120.3 no
N5 . C25 H25 . 116.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 4_555 2.057(3) yes
Cu1 O1 . 2.209(3) yes
Cu1 N1 . 2.048(4) yes
Cu1 N2 . 2.057(3) yes
Cu1 N3 . 2.044(4) yes
Cu2 F5 2_767 2.3656(17) yes
Cu2 N5 2_767 2.047(3) yes
Cu2 N4 2_767 2.046(2) yes
Cu2 F5 . 2.3656(17) yes
Cu2 N4 . 2.046(2) yes
Cu2 N5 . 2.047(3) yes
V1 F3 4_555 1.730(3) yes
V1 O1 . 1.649(3) yes
V1 F1 . 1.870(3) yes
V1 F2 . 1.886(4) yes
V1 F3 . 1.730(3) yes
V2 F5 4_565 1.9188(17) yes
V2 O2 . 1.623(3) yes
V2 F4 . 1.848(3) yes
V2 F5 . 1.9188(17) yes
V2 F6 . 1.667(3) yes
O3 H26 . 1.000 no
O3 H27 . 1.000 no
O4 H28 . 1.000 no
O4 H29 . 1.000 no
N1 C1 . 1.343(6) yes
N1 C5 . 1.340(6) yes
N2 C6 . 1.332(4) yes
N2 C10 . 1.345(4) yes
N3 C11 . 1.317(6) yes
N3 C15 . 1.324(7) yes
N4 C16 . 1.345(4) yes
N4 C20 . 1.349(4) yes
N5 C21 . 1.328(5) yes
N5 C25 . 1.347(5) yes
C1 C2 . 1.385(6) yes
C1 H1 . 1.000 no
C2 C3 . 1.379(7) yes
C2 H2 . 1.000 no
C3 C4 . 1.393(7) yes
C3 H3 . 1.000 no
C4 C5 . 1.375(6) yes
C4 H4 . 1.000 no
C5 H5 . 1.000 no
C6 C7 . 1.384(5) yes
C6 H6 . 0.938 no
C7 C8 . 1.375(6) yes
C7 H7 . 0.935 no
C8 C9 . 1.379(6) yes
C8 H8 . 0.937 no
C9 C10 . 1.381(6) yes
C9 H9 . 0.944 no
C10 H10 . 0.932 no
C11 C12 . 1.386(7) yes
C11 H11 . 1.000 no
C12 C13 . 1.355(7) yes
C12 H12 . 1.000 no
C13 C14 . 1.348(8) yes
C13 H13 . 1.000 no
C14 C15 . 1.381(8) yes
C14 H14 . 1.000 no
C15 H15 . 1.000 no
C16 C17 . 1.387(5) yes
C16 H16 . 0.941 no
C17 C18 . 1.382(5) yes
C17 H17 . 0.935 no
C18 C19 . 1.372(5) yes
C18 H18 . 0.924 no
C19 C20 . 1.390(5) yes
C19 H19 . 0.933 no
C20 H20 . 0.937 no
C21 C22 . 1.383(5) yes
C21 H21 . 0.938 no
C22 C23 . 1.365(6) yes
C22 H22 . 0.926 no
C23 C24 . 1.352(5) yes
C23 H23 . 0.948 no
C24 C25 . 1.384(5) yes
C24 H24 . 0.929 no
C25 H25 . 0.939 no
