#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:42:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178820 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/74/4107439.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_4107439
loop_
_publ_author_name
'Christophe Aronica'
'Guillaume Chastanet'
'Ekaterina Zueva'
'Serguei A. Borshch'
'Juan M. Clemente-Juan'
'Dominique Luneau'
_publ_section_title
;
 A Mixed-Valence Polyoxovanadate(III,IV) Cluster with a Calixarene Cap
 Exhibiting Ferromagnetic V(III)-V(IV) Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2365
_journal_page_last               2371
_journal_paper_doi               10.1021/ja078030q
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C61 H100 N O19 V6'
_chemical_formula_sum            'C61 H100 N O19 V6'
_chemical_formula_weight         1455.09
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-06-20
_audit_creation_method           CRYSTALS_ver_12.50
_cell_angle_alpha                90
_cell_angle_beta                 104.809(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.815(5)
_cell_length_b                   15.726(5)
_cell_length_c                   15.904(5)
_cell_measurement_reflns_used    7927
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     6967(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15724
_diffrn_reflns_theta_full        27.045
_diffrn_reflns_theta_max         27.881
_diffrn_reflns_theta_min         1.324
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.9196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             2558
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.2611
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001637
_refine_ls_structure_factor_coef F
_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: 
 1.58 1.11 1.25 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1016
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0647
_reflns_limit_h_max              36
_reflns_limit_h_min              -37
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3883
_reflns_number_total             8581
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ja078030q-file002.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'C 1 2/m 1 '
_cod_database_code               4107439
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z
x,-y,z
-x+1/2,y+1/2,-z
x+1/2,-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
V1 V 0.24693(3) 0.0000 0.25144(6) 0.0236 1.0000 Uani S T
V2 V 0.08807(4) 0.0000 0.18144(8) 0.0348 1.0000 Uani S T
V3 V 0.16947(4) 0.0000 0.06851(7) 0.0297 1.0000 Uani S T
V4 V 0.17206(4) 0.0000 0.36616(7) 0.0290 1.0000 Uani S T
V5 V 0.17070(3) 0.14984(5) 0.21741(5) 0.0302 1.0000 Uani . .
N1 N 0.24966(15) 0.0000 0.7494(3) 0.0338 1.0000 Uani DS T
O1 O 0.17399(14) 0.0000 0.2196(3) 0.0268 1.0000 Uani S T
O2 O 0.03039(17) 0.0000 0.1588(4) 0.0508 1.0000 Uani S T
O3 O 0.32537(18) 0.0000 0.2843(4) 0.0526 1.0000 Uani S T
O4 O 0.17167(18) 0.0000 -0.0308(3) 0.0457 1.0000 Uani S T
O5 O 0.17459(18) 0.0000 0.4679(3) 0.0434 1.0000 Uani S T
O6 O 0.17269(13) 0.2518(2) 0.2179(2) 0.0467 1.0000 Uani . .
O7 O 0.24184(14) 0.0000 0.1272(3) 0.0282 1.0000 Uani S T
O8 O 0.24470(14) 0.0000 0.3731(3) 0.0263 1.0000 Uani S T
O9 O 0.24334(10) -0.1242(2) 0.24968(19) 0.0277 1.0000 Uani . .
O10 O 0.10044(16) 0.0000 0.0623(3) 0.0405 1.0000 Uani S T
O11 O 0.10081(11) 0.1267(2) 0.1872(2) 0.0406 1.0000 Uani . .
O12 O 0.10205(15) 0.0000 0.3132(3) 0.0367 1.0000 Uani S T
O13 O 0.17026(11) 0.1251(2) 0.09319(19) 0.0327 1.0000 Uani . .
O14 O 0.17237(11) -0.1246(2) 0.3417(2) 0.0326 1.0000 Uani . .
C1 C 0.2829(2) 0.0000 0.0976(4) 0.0303 1.0000 Uani S T
C2 C 0.30392(15) -0.0784(3) 0.0862(3) 0.0308 1.0000 Uani . .
C3 C 0.34647(17) -0.0755(4) 0.0603(3) 0.0402 1.0000 Uani . .
C4 C 0.3686(3) 0.0000 0.0461(5) 0.0451 1.0000 Uani S T
C5 C 0.4164(3) 0.0000 0.0219(7) 0.0600 1.0000 Uani S T
C6 C 0.4541(5) 0.0000 0.0966(15) 0.1746 1.0000 Uani S TU
C7 C 0.4187(4) -0.0726(12) -0.0377(10) 0.1715 1.0000 Uani . U
C8 C 0.28380(16) -0.1623(3) 0.1070(3) 0.0354 1.0000 Uani . .
C9 C 0.28451(16) -0.1704(3) 0.2667(3) 0.0290 1.0000 Uani . .
C10 C 0.30591(16) -0.1916(3) 0.2006(3) 0.0315 1.0000 Uani . .
C11 C 0.34906(17) -0.2357(3) 0.2192(3) 0.0414 1.0000 Uani . .
C12 C 0.37230(17) -0.2596(3) 0.3042(3) 0.0408 1.0000 Uani . .
C13 C 0.35087(17) -0.2358(4) 0.3702(3) 0.0411 1.0000 Uani . .
C14 C 0.30768(16) -0.1909(3) 0.3532(3) 0.0308 1.0000 Uani . .
C15 C 0.42070(19) -0.3077(5) 0.3244(5) 0.0586 1.0000 Uani . .
C16 C 0.4250(4) -0.3654(10) 0.2509(8) 0.1630 1.0000 Uani . .
C17 C 0.4279(4) -0.3637(10) 0.4008(12) 0.1612 1.0000 Uani . U
C18 C 0.4593(4) -0.2446(10) 0.3423(13) 0.1787 1.0000 Uani . U
C19 C 0.28728(16) -0.1613(3) 0.4284(3) 0.0340 1.0000 Uani . .
C20 C 0.2864(2) 0.0000 0.4376(4) 0.0265 1.0000 Uani S T
C21 C 0.30843(15) 0.0771(3) 0.4675(3) 0.0271 1.0000 Uani . .
C22 C 0.35190(17) 0.0755(3) 0.5312(3) 0.0360 1.0000 Uani . .
C23 C 0.3740(2) 0.0000 0.5647(4) 0.0391 1.0000 Uani S T
C24 C 0.4229(3) 0.0000 0.6341(5) 0.0541 1.0000 Uani S T
C25 C 0.4608(5) 0.0000 0.5931(12) 0.2200 1.0000 Uani S T
C26 C 0.4267(5) -0.0737(9) 0.6940(9) 0.1721 1.0000 Uani . .
C27 C 0.0638(3) 0.0000 -0.0149(6) 0.0708 1.0000 Uani S T
C28 C 0.0660(3) 0.0000 0.3569(6) 0.0800 1.0000 Uani S T
C29 C 0.0652(2) 0.1867(5) 0.1651(7) 0.0912 1.0000 Uani . .
C30 C 0.1449(2) 0.1814(4) 0.0269(4) 0.0596 1.0000 Uani . .
C31 C 0.1455(2) -0.1793(5) 0.3838(4) 0.0607 1.0000 Uani . .
C32 C 0.3714(4) 0.0000 0.3058(12) 0.1271 1.0000 Uani S T
C33 C 0.2817(3) -0.0593(6) 0.8180(6) 0.0432 0.5000 Uani D U
C34 C 0.2815(3) 0.0590(6) 0.7121(6) 0.0414 0.5000 Uani D U
C35 C 0.2184(3) -0.0533(6) 0.6766(6) 0.0472 0.5000 Uani D U
C36 C 0.2176(3) 0.0534(6) 0.7922(5) 0.0459 0.5000 Uani D U
C37 C 0.2504(3) -0.1145(5) 0.6344(5) 0.0735 1.0000 Uani . .
C38 C 0.2501(3) -0.1137(5) 0.8637(4) 0.0806 1.0000 Uani . .
H171 H 0.4580 -0.3959 0.4112 0.1914 1.0000 Uiso . .
H172 H 0.4252 -0.3318 0.4528 0.1914 1.0000 Uiso . .
H173 H 0.3998 -0.4086 0.3882 0.1914 1.0000 Uiso . .
H181 H 0.4920 -0.2691 0.3505 0.3199 1.0000 Uiso . .
H182 H 0.4580 -0.2031 0.3870 0.3199 1.0000 Uiso . .
H183 H 0.4553 -0.2062 0.2832 0.3199 1.0000 Uiso . .
H161 H 0.4544 -0.3987 0.2645 0.1741 1.0000 Uiso . .
H162 H 0.3962 -0.4106 0.2419 0.1741 1.0000 Uiso . .
H163 H 0.4194 -0.3347 0.1955 0.1741 1.0000 Uiso . .
H261 H 0.4574 -0.0763 0.7391 0.1662 1.0000 Uiso . .
H262 H 0.3992 -0.0753 0.7237 0.1662 1.0000 Uiso . .
H263 H 0.4235 -0.1302 0.6589 0.1662 1.0000 Uiso . .
H251 H 0.4938 0.0000 0.6354 0.2475 1.0000 Uiso . .
H252 H 0.4597 -0.0583 0.5537 0.2475 1.0000 Uiso . .
H61 H 0.4866 0.0000 0.0881 0.2689 1.0000 Uiso . .
H62 H 0.4517 0.0583 0.1366 0.2689 1.0000 Uiso . .
H71 H 0.4507 -0.0752 -0.0516 0.2357 1.0000 Uiso . .
H72 H 0.4156 -0.1291 -0.0051 0.2357 1.0000 Uiso . .
H73 H 0.3925 -0.0708 -0.0904 0.2357 1.0000 Uiso . .
H81 H 0.2903 -0.2066 0.0661 0.0432 1.0000 Uiso . .
H82 H 0.2482 -0.1565 0.0980 0.0432 1.0000 Uiso . .
H191 H 0.2942 -0.2057 0.4753 0.0415 1.0000 Uiso . .
H192 H 0.2516 -0.1546 0.4064 0.0415 1.0000 Uiso . .
H12 H 0.3625 -0.1309 0.0522 0.0499 1.0000 Uiso . .
H92 H 0.3638 -0.2507 0.1706 0.0481 1.0000 Uiso . .
H94 H 0.3672 -0.2518 0.4322 0.0464 1.0000 Uiso . .
H202 H 0.3675 0.1309 0.5542 0.0418 1.0000 Uiso . .
H311 H 0.1485 -0.2403 0.3660 0.0797 1.0000 Uiso . .
H312 H 0.1580 -0.1751 0.4486 0.0797 1.0000 Uiso . .
H313 H 0.1107 -0.1632 0.3671 0.0797 1.0000 Uiso . .
H301 H 0.1475 0.1612 -0.0318 0.0749 1.0000 Uiso . .
H302 H 0.1582 0.2402 0.0371 0.0749 1.0000 Uiso . .
H303 H 0.1098 0.1828 0.0265 0.0749 1.0000 Uiso . .
H291 H 0.0326 0.1576 0.1529 0.1152 1.0000 Uiso . .
H292 H 0.0674 0.2274 0.2145 0.1152 1.0000 Uiso . .
H293 H 0.0673 0.2184 0.1122 0.1152 1.0000 Uiso . .
H321 H 0.3833 0.0000 0.2518 0.1535 1.0000 Uiso . .
H323 H 0.3834 0.0456 0.3408 0.1535 1.0000 Uiso . .
H271 H 0.0319 0.0000 -0.0002 0.0851 1.0000 Uiso . .
H272 H 0.0666 -0.0583 -0.0491 0.0851 1.0000 Uiso . .
H281 H 0.0802 0.0000 0.4199 0.0991 1.0000 Uiso . .
H282 H 0.0456 -0.0583 0.3389 0.0991 1.0000 Uiso . .
H331 H 0.3046 -0.0250 0.8636 0.0516 0.5000 Uiso . .
H332 H 0.3005 -0.0988 0.7899 0.0516 0.5000 Uiso . .
H341 H 0.2997 0.0984 0.7591 0.0514 0.5000 Uiso . .
H342 H 0.3054 0.0245 0.6903 0.0514 0.5000 Uiso . .
H351 H 0.1957 -0.0892 0.6996 0.0569 0.5000 Uiso . .
H352 H 0.1992 -0.0151 0.6296 0.0569 0.5000 Uiso . .
H361 H 0.1978 0.0156 0.8203 0.0579 0.5000 Uiso . .
H362 H 0.1951 0.0895 0.7471 0.0579 0.5000 Uiso . .
H371 H 0.2288 -0.1487 0.5863 0.0904 0.5000 Uiso . .
H372 H 0.2690 -0.1540 0.6794 0.0904 0.5000 Uiso . .
H373 H 0.2726 -0.0799 0.6094 0.0904 0.5000 Uiso . .
H374 H 0.2718 -0.1528 0.6107 0.0904 0.5000 Uiso . .
H375 H 0.2267 -0.1500 0.6554 0.0904 0.5000 Uiso . .
H376 H 0.2324 -0.0761 0.5866 0.0904 0.5000 Uiso . .
H381 H 0.2706 -0.1520 0.9080 0.0942 0.5000 Uiso . .
H382 H 0.2311 -0.0752 0.8930 0.0942 0.5000 Uiso . .
H383 H 0.2270 -0.1490 0.8192 0.0942 0.5000 Uiso . .
H384 H 0.2287 -0.1487 0.8914 0.0942 0.5000 Uiso . .
H385 H 0.2718 -0.0785 0.9091 0.0942 0.5000 Uiso . .
H386 H 0.2690 -0.1523 0.8358 0.0942 0.5000 Uiso . .
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'
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'
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'
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
O9 6_555 V1 O1 . 87.07(9) yes
O9 6_555 V1 O3 . 92.93(9) yes
O1 . V1 O3 . 179.4(2) yes
O9 6_555 V1 O7 . 89.74(10) yes
O1 . V1 O7 . 86.66(17) yes
O3 . V1 O7 . 92.7(2) yes
O9 6_555 V1 O8 . 89.95(9) yes
O1 . V1 O8 . 87.32(17) yes
O3 . V1 O8 . 93.3(2) yes
O7 . V1 O8 . 173.99(17) yes
O9 6_555 V1 O9 . 174.13(17) yes
O1 . V1 O9 . 87.07(9) yes
O3 . V1 O9 . 92.93(9) yes
O7 . V1 O9 . 89.74(9) yes
O8 . V1 O9 . 89.95(9) yes
O11 6_555 V2 O1 . 79.90(10) yes
O11 6_555 V2 O2 . 100.09(10) yes
O1 . V2 O2 . 178.3(2) yes
O11 6_555 V2 O10 . 88.21(11) yes
O1 . V2 O10 . 79.52(16) yes
O2 . V2 O10 . 102.2(2) yes
O11 6_555 V2 O11 . 159.80(19) yes
O1 . V2 O11 . 79.90(9) yes
O2 . V2 O11 . 100.09(9) yes
O10 . V2 O11 . 88.21(11) yes
O11 6_555 V2 O12 . 88.14(11) yes
O1 . V2 O12 . 79.57(16) yes
O2 . V2 O12 . 98.8(2) yes
O10 . V2 O12 . 159.08(19) yes
O11 . V2 O12 . 88.14(11) yes
O13 6_555 V3 O1 . 78.87(9) yes
O13 6_555 V3 O4 . 101.08(9) yes
O1 . V3 O4 . 174.8(2) yes
O13 6_555 V3 O7 . 87.22(9) yes
O1 . V3 O7 . 75.73(15) yes
O4 . V3 O7 . 99.0(2) yes
O13 6_555 V3 O10 . 88.32(10) yes
O1 . V3 O10 . 81.00(17) yes
O4 . V3 O10 . 104.2(2) yes
O7 . V3 O10 . 156.72(19) yes
O13 6_555 V3 O13 . 157.73(18) yes
O1 . V3 O13 . 78.87(9) yes
O4 . V3 O13 . 101.08(9) yes
O7 . V3 O13 . 87.22(9) yes
O10 . V3 O13 . 88.32(10) yes
O14 6_555 V4 O1 . 78.70(9) yes
O14 6_555 V4 O5 . 101.27(10) yes
O1 . V4 O5 . 176.2(2) yes
O14 6_555 V4 O8 . 87.45(9) yes
O1 . V4 O8 . 76.86(15) yes
O5 . V4 O8 . 99.3(2) yes
O14 6_555 V4 O12 . 88.39(10) yes
O1 . V4 O12 . 81.78(16) yes
O5 . V4 O12 . 102.1(2) yes
O8 . V4 O12 . 158.64(18) yes
O14 6_555 V4 O14 . 157.41(18) yes
O1 . V4 O14 . 78.70(9) yes
O5 . V4 O14 . 101.27(9) yes
O8 . V4 O14 . 87.45(9) yes
O12 . V4 O14 . 88.39(10) yes
O9 6_555 V5 O14 6_555 87.07(12) yes
O9 6_555 V5 O1 . 76.50(13) yes
O14 6_555 V5 O1 . 78.30(15) yes
O9 6_555 V5 O6 . 99.29(16) yes
O14 6_555 V5 O6 . 101.60(18) yes
O1 . V5 O6 . 175.80(16) yes
O9 6_555 V5 O11 . 158.14(14) yes
O14 6_555 V5 O11 . 88.26(14) yes
O1 . V5 O11 . 81.64(14) yes
O6 . V5 O11 . 102.56(17) yes
O9 6_555 V5 O13 . 87.58(12) yes
O14 6_555 V5 O13 . 157.41(14) yes
O1 . V5 O13 . 79.11(14) yes
O6 . V5 O13 . 100.92(18) yes
O11 . V5 O13 . 88.60(14) yes
C33 6_555 N1 C36 6_555 109.64(14) yes
C33 6_555 N1 C34 6_555 109.35(19) yes
C36 6_555 N1 C34 6_555 109.3(3) yes
C33 6_555 N1 C35 6_555 109.56(19) yes
C36 6_555 N1 C35 6_555 109.40(19) yes
C34 6_555 N1 C35 6_555 109.60(19) yes
C33 6_555 N1 C33 . 74.1(5) yes
C36 6_555 N1 C33 . 71.1(4) yes
C34 6_555 N1 C33 . 66.4(4) yes
C35 6_555 N1 C33 . 175.6(5) yes
C33 6_555 N1 C34 . 66.4(4) yes
C36 6_555 N1 C34 . 175.3(5) yes
C34 6_555 N1 C34 . 74.8(6) yes
C35 6_555 N1 C34 . 70.6(4) yes
C33 . N1 C34 . 109.35(19) yes
C33 6_555 N1 C35 . 175.6(5) yes
C36 6_555 N1 C35 . 74.3(4) yes
C34 6_555 N1 C35 . 70.6(4) yes
C35 6_555 N1 C35 . 66.7(6) yes
C33 . N1 C35 . 109.56(19) yes
C33 6_555 N1 C36 . 71.1(4) yes
C36 6_555 N1 C36 . 66.5(6) yes
C34 6_555 N1 C36 . 175.3(5) yes
C35 6_555 N1 C36 . 74.3(4) yes
C33 . N1 C36 . 109.64(14) yes
C34 . N1 C35 . 109.60(19) yes
C34 . N1 C36 . 109.3(3) yes
C35 . N1 C36 . 109.40(19) yes
V4 . O1 V1 . 92.16(16) yes
V4 . O1 V5 . 90.19(11) yes
V1 . O1 V5 . 92.22(10) yes
V4 . O1 V5 6_555 90.19(11) yes
V1 . O1 V5 6_555 92.22(10) yes
V5 . O1 V5 6_555 175.53(19) yes
V4 . O1 V3 . 175.65(19) yes
V1 . O1 V3 . 92.19(16) yes
V5 . O1 V3 . 89.64(11) yes
V5 6_555 O1 V3 . 89.64(11) yes
V4 . O1 V2 . 88.06(14) yes
V1 . O1 V2 . 179.8(2) yes
V5 . O1 V2 . 87.78(10) yes
V5 6_555 O1 V2 . 87.78(10) yes
V3 . O1 V2 . 87.59(14) yes
V1 . O3 C32 . 178.4(9) yes
V3 . O7 V1 . 105.42(18) yes
V3 . O7 C1 . 134.8(4) yes
V1 . O7 C1 . 119.8(3) yes
V4 . O8 V1 . 103.66(18) yes
V4 . O8 C20 . 136.5(4) yes
V1 . O8 C20 . 119.9(4) yes
V5 6_555 O9 V1 . 104.21(13) yes
V5 6_555 O9 C9 . 136.3(3) yes
V1 . O9 C9 . 119.4(3) yes
V2 . O10 V3 . 111.9(2) yes
V2 . O10 C27 . 123.3(5) yes
V3 . O10 C27 . 124.8(5) yes
V2 . O11 V5 . 110.68(16) yes
V2 . O11 C29 . 123.4(4) yes
V5 . O11 C29 . 125.7(4) yes
V2 . O12 V4 . 110.6(2) yes
V2 . O12 C28 . 122.7(5) yes
V4 . O12 C28 . 126.7(5) yes
V5 . O13 V3 . 112.27(15) yes
V5 . O13 C30 . 118.7(3) yes
V3 . O13 C30 . 119.1(3) yes
V5 6_555 O14 V4 . 112.70(16) yes
V5 6_555 O14 C31 . 117.6(3) yes
V4 . O14 C31 . 117.9(3) yes
C2 6_555 C1 O7 . 118.6(3) yes
C2 6_555 C1 C2 . 122.6(6) yes
O7 . C1 C2 . 118.6(3) yes
C1 . C2 C3 . 116.8(5) yes
C1 . C2 C8 . 122.4(4) yes
C3 . C2 C8 . 120.7(4) yes
C2 . C3 C4 . 123.4(5) yes
C2 . C3 H12 . 118.438 no
C4 . C3 H12 . 118.147 no
C3 6_555 C4 C3 . 117.0(6) yes
C3 6_555 C4 C5 . 121.5(3) yes
C3 . C4 C5 . 121.5(3) yes
C4 . C5 C7 6_555 110.5(6) yes
C4 . C5 C6 . 110.1(10) yes
C7 6_555 C5 C6 . 113.0(8) yes
C4 . C5 C7 . 110.5(6) yes
C7 6_555 C5 C7 . 99.5(15) yes
C6 . C5 C7 . 113.0(8) yes
H62 6_555 C6 C5 . 109.513 no
H62 6_555 C6 H61 . 106.146 no
C5 . C6 H61 . 116.515 no
H62 6_555 C6 H62 . 108.723 no
C5 . C6 H62 . 109.513 no
H61 . C6 H62 . 106.146 no
C5 . C7 H71 . 111.325 no
C5 . C7 H72 . 108.170 no
H71 . C7 H72 . 105.995 no
C5 . C7 H73 . 111.844 no
H71 . C7 H73 . 111.430 no
H72 . C7 H73 . 107.783 no
C2 . C8 C10 . 112.8(4) yes
C2 . C8 H81 . 108.626 no
C10 . C8 H81 . 108.616 no
C2 . C8 H82 . 108.970 no
C10 . C8 H82 . 108.757 no
H81 . C8 H82 . 109.002 no
O9 . C9 C10 . 120.8(4) yes
O9 . C9 C14 . 119.4(4) yes
C10 . C9 C14 . 119.6(4) yes
C8 . C10 C9 . 120.5(4) yes
C8 . C10 C11 . 119.0(4) yes
C9 . C10 C11 . 120.3(4) yes
C10 . C11 C12 . 121.5(5) yes
C10 . C11 H92 . 119.051 no
C12 . C11 H92 . 119.427 no
C11 . C12 C13 . 117.3(4) yes
C11 . C12 C15 . 121.1(5) yes
C13 . C12 C15 . 121.5(5) yes
C12 . C13 C14 . 122.2(5) yes
C12 . C13 H94 . 118.826 no
C14 . C13 H94 . 118.961 no
C9 . C14 C13 . 118.9(4) yes
C9 . C14 C19 . 120.9(4) yes
C13 . C14 C19 . 120.2(4) yes
C12 . C15 C16 . 112.4(6) yes
C12 . C15 C17 . 113.1(6) yes
C16 . C15 C17 . 104.9(10) yes
C12 . C15 C18 . 108.1(7) yes
C16 . C15 C18 . 110.5(11) yes
C17 . C15 C18 . 107.8(10) yes
C15 . C16 H161 . 113.044 no
C15 . C16 H162 . 106.820 no
H161 . C16 H162 . 105.760 no
C15 . C16 H163 . 111.936 no
H161 . C16 H163 . 113.366 no
H162 . C16 H163 . 105.160 no
C15 . C17 H171 . 112.236 no
C15 . C17 H172 . 111.227 no
H171 . C17 H172 . 112.125 no
C15 . C17 H173 . 107.716 no
H171 . C17 H173 . 106.818 no
H172 . C17 H173 . 106.339 no
C15 . C18 H181 . 114.290 no
C15 . C18 H182 . 115.283 no
H181 . C18 H182 . 112.171 no
C15 . C18 H183 . 107.263 no
H181 . C18 H183 . 102.350 no
H182 . C18 H183 . 103.898 no
C14 . C19 C21 6_555 113.0(4) yes
C14 . C19 H191 . 108.917 no
C21 6_555 C19 H191 . 108.541 no
C14 . C19 H192 . 108.860 no
C21 6_555 C19 H192 . 108.613 no
H191 . C19 H192 . 108.874 no
C21 6_555 C20 O8 . 119.5(3) yes
C21 6_555 C20 C21 . 120.8(5) yes
O8 . C20 C21 . 119.5(3) yes
C19 6_555 C21 C20 . 121.1(4) yes
C19 6_555 C21 C22 . 120.3(4) yes
C20 . C21 C22 . 118.5(4) yes
C21 . C22 C23 . 122.2(5) yes
C21 . C22 H202 . 118.898 no
C23 . C22 H202 . 118.855 no
C22 . C23 C22 6_555 117.6(6) yes
C22 . C23 C24 . 121.2(3) yes
C22 6_555 C23 C24 . 121.2(3) yes
C23 . C24 C26 6_555 111.1(5) yes
C23 . C24 C25 . 109.9(9) yes
C26 6_555 C24 C25 . 111.0(9) yes
C23 . C24 C26 . 111.1(5) yes
C26 6_555 C24 C26 . 102.5(15) yes
C25 . C24 C26 . 111.0(9) yes
H252 6_555 C25 C24 . 110.472 no
H252 6_555 C25 H251 . 105.198 no
C24 . C25 H251 . 113.493 no
H252 6_555 C25 H252 . 111.832 no
C24 . C25 H252 . 110.472 no
H251 . C25 H252 . 105.198 no
C24 . C26 H261 . 113.849 no
C24 . C26 H262 . 112.125 no
H261 . C26 H262 . 108.659 no
C24 . C26 H263 . 109.890 no
H261 . C26 H263 . 107.223 no
H262 . C26 H263 . 104.575 no
H272 6_555 C27 O10 . 107.785 no
H272 6_555 C27 H271 . 107.968 no
O10 . C27 H271 . 109.026 no
H272 6_555 C27 H272 . 116.153 no
O10 . C27 H272 . 107.785 no
H271 . C27 H272 . 107.968 no
H282 6_555 C28 O12 . 106.970 no
H282 6_555 C28 H281 . 109.044 no
O12 . C28 H281 . 109.869 no
H282 6_555 C28 H282 . 114.851 no
O12 . C28 H282 . 106.970 no
H281 . C28 H282 . 109.044 no
O11 . C29 H291 . 109.437 no
O11 . C29 H292 . 110.207 no
H291 . C29 H292 . 107.748 no
O11 . C29 H293 . 110.984 no
H291 . C29 H293 . 108.590 no
H292 . C29 H293 . 109.800 no
O13 . C30 H301 . 110.162 no
O13 . C30 H302 . 110.536 no
H301 . C30 H302 . 109.184 no
O13 . C30 H303 . 109.878 no
H301 . C30 H303 . 108.174 no
H302 . C30 H303 . 108.857 no
O14 . C31 H311 . 110.143 no
O14 . C31 H312 . 110.294 no
H311 . C31 H312 . 108.397 no
O14 . C31 H313 . 110.522 no
H311 . C31 H313 . 108.416 no
H312 . C31 H313 . 109.014 no
H323 6_555 C32 O3 . 111.385 no
H323 6_555 C32 H321 . 111.135 no
O3 . C32 H321 . 109.192 no
H323 6_555 C32 H323 . 102.505 no
O3 . C32 H323 . 111.385 no
H321 . C32 H323 . 111.135 no
N1 . C33 C38 . 110.2(6) yes
N1 . C33 H331 . 110.432 no
C38 . C33 H331 . 108.309 no
N1 . C33 H332 . 110.599 no
C38 . C33 H332 . 108.342 no
H331 . C33 H332 . 108.915 no
N1 . C34 C37 6_555 111.2(6) yes
N1 . C34 H341 . 109.593 no
C37 6_555 C34 H341 . 108.790 no
N1 . C34 H342 . 109.756 no
C37 6_555 C34 H342 . 109.133 no
H341 . C34 H342 . 108.338 no
N1 . C35 C37 . 111.0(6) yes
N1 . C35 H351 . 110.322 no
C37 . C35 H351 . 108.358 no
N1 . C35 H352 . 110.076 no
C37 . C35 H352 . 108.330 no
H351 . C35 H352 . 108.694 no
N1 . C36 C38 6_555 109.4(6) yes
N1 . C36 H361 . 110.453 no
C38 6_555 C36 H361 . 109.445 no
N1 . C36 H362 . 110.130 no
C38 6_555 C36 H362 . 109.001 no
H361 . C36 H362 . 108.339 no
C34 6_555 C37 C35 . 67.2(6) yes
C34 6_555 C37 H371 . 176.315 no
C35 . C37 H371 . 109.205 no
C34 6_555 C37 H372 . 71.974 no
C35 . C37 H372 . 109.723 no
H371 . C37 H372 . 109.042 no
C34 6_555 C37 H373 . 73.691 no
C35 . C37 H373 . 109.779 no
H371 . C37 H373 . 108.905 no
H372 . C37 H373 . 110.165 no
C34 6_555 C37 H374 . 110.180 no
C35 . C37 H374 . 177.151 no
H371 . C37 H374 . 73.363 no
H372 . C37 H374 . 67.943 no
H373 . C37 H374 . 70.075 no
C34 6_555 C37 H375 . 110.102 no
C35 . C37 H375 . 71.298 no
H371 . C37 H375 . 67.250 no
H372 . C37 H375 . 72.622 no
H373 . C37 H375 . 176.025 no
C34 6_555 C37 H376 . 109.786 no
C35 . C37 H376 . 73.389 no
H371 . C37 H376 . 69.371 no
H372 . C37 H376 . 176.887 no
H373 . C37 H376 . 68.330 no
H374 . C37 H375 . 109.051 no
H374 . C37 H376 . 108.950 no
H375 . C37 H376 . 108.741 no
C33 . C38 C36 6_555 69.3(6) yes
C33 . C38 H381 . 110.481 no
C36 6_555 C38 H381 . 179.271 no
C33 . C38 H382 . 109.737 no
C36 6_555 C38 H382 . 71.540 no
H381 . C38 H382 . 109.168 no
C33 . C38 H383 . 109.688 no
C36 6_555 C38 H383 . 70.342 no
H381 . C38 H383 . 109.171 no
H382 . C38 H383 . 108.562 no
C33 . C38 H384 . 178.088 no
C36 6_555 C38 H384 . 108.963 no
H381 . C38 H384 . 71.241 no
H382 . C38 H384 . 70.125 no
H383 . C38 H384 . 68.725 no
C33 . C38 H385 . 72.415 no
C36 6_555 C38 H385 . 109.487 no
H381 . C38 H385 . 71.025 no
H382 . C38 H385 . 69.117 no
H383 . C38 H385 . 177.436 no
C33 . C38 H386 . 70.996 no
C36 6_555 C38 H386 . 109.658 no
H381 . C38 H386 . 69.633 no
H382 . C38 H386 . 178.794 no
H383 . C38 H386 . 71.910 no
H384 . C38 H385 . 109.143 no
H384 . C38 H386 . 109.177 no
H385 . C38 H386 . 110.388 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
V1 O9 6_555 1.955(3) yes
V1 O1 . 2.032(4) yes
V1 O3 . 2.186(5) yes
V1 O7 . 1.944(4) yes
V1 O8 . 1.953(4) yes
V1 O9 . 1.955(3) yes
V2 O11 6_555 2.024(4) yes
V2 O1 . 2.394(4) yes
V2 O2 . 1.608(5) yes
V2 O10 . 2.015(5) yes
V2 O11 . 2.024(4) yes
V2 O12 . 2.030(5) yes
V3 O13 6_555 2.005(4) yes
V3 O1 . 2.372(4) yes
V3 O4 . 1.598(5) yes
V3 O7 . 2.056(4) yes
V3 O10 . 1.966(5) yes
V3 O13 . 2.005(4) yes
V4 O14 6_555 1.999(4) yes
V4 O1 . 2.346(4) yes
V4 O5 . 1.600(5) yes
V4 O8 . 2.067(4) yes
V4 O12 . 1.978(4) yes
V4 O14 . 1.999(4) yes
V5 O9 6_555 2.064(3) yes
V5 O14 6_555 2.005(3) yes
V5 O1 . 2.3582(11) yes
V5 O6 . 1.605(4) yes
V5 O11 . 1.981(3) yes
V5 O13 . 2.010(3) yes
N1 C33 6_555 1.548(11) yes
N1 C36 6_555 1.530(11) yes
N1 C34 6_555 1.527(11) yes
N1 C35 6_555 1.523(12) yes
N1 C33 . 1.548(11) yes
N1 C34 . 1.527(11) yes
N1 C35 . 1.523(12) yes
N1 C36 . 1.530(11) yes
O3 C32 . 1.284(11) yes
O7 C1 . 1.381(7) yes
O8 C20 . 1.365(7) yes
O9 C9 . 1.358(5) yes
O10 C27 . 1.400(9) yes
O11 C29 . 1.372(8) yes
O12 C28 . 1.390(9) yes
O13 C30 . 1.427(6) yes
O14 C31 . 1.432(7) yes
C1 C2 6_555 1.405(6) yes
C1 C2 . 1.405(6) yes
C2 C3 . 1.390(6) yes
C2 C8 . 1.511(7) yes
C3 C4 . 1.392(7) yes
C3 H12 . 1.010 no
C4 C5 . 1.525(9) yes
C5 C7 6_555 1.496(16) yes
C5 C6 . 1.39(2) yes
C5 C7 . 1.496(16) yes
C6 H62 6_555 1.128 no
C6 H61 . 0.977 no
C6 H62 . 1.128 no
C7 H71 . 1.000 no
C7 H72 . 1.044 no
C7 H73 . 0.976 no
C8 C10 . 1.533(7) yes
C8 H81 . 1.003 no
C8 H82 . 1.002 no
C9 C10 . 1.388(6) yes
C9 C14 . 1.404(6) yes
C10 C11 . 1.388(7) yes
C11 C12 . 1.397(7) yes
C11 H92 . 1.001 no
C12 C13 . 1.398(7) yes
C12 C15 . 1.546(7) yes
C13 C14 . 1.396(7) yes
C13 H94 . 1.009 no
C14 C19 . 1.534(6) yes
C15 C16 . 1.509(13) yes
C15 C17 . 1.473(15) yes
C15 C18 . 1.463(16) yes
C16 H161 . 0.973 no
C16 H162 . 1.074 no
C16 H163 . 0.981 no
C17 H171 . 0.981 no
C17 H172 . 0.987 no
C17 H173 . 1.052 no
C18 H181 . 0.995 no
C18 H182 . 0.972 no
C18 H183 . 1.099 no
C19 C21 6_555 1.522(6) yes
C19 H191 . 1.004 no
C19 H192 . 1.003 no
C20 C21 6_555 1.395(5) yes
C20 C21 . 1.395(5) yes
C21 C22 . 1.395(6) yes
C22 C23 . 1.388(6) yes
C22 H202 . 1.005 no
C23 C24 . 1.552(9) yes
C24 C26 6_555 1.486(13) yes
C24 C25 . 1.407(19) yes
C24 C26 . 1.486(13) yes
C25 H252 6_555 1.107 no
C25 H251 . 1.014 no
C25 H252 . 1.107 no
C26 H261 . 0.987 no
C26 H262 . 1.023 no
C26 H263 . 1.041 no
C27 H272 6_555 1.080 no
C27 H271 . 1.003 no
C27 H272 . 1.080 no
C28 H282 6_555 1.088 no
C28 H281 . 0.980 no
C28 H282 . 1.088 no
C29 H291 . 1.018 no
C29 H292 . 1.003 no
C29 H293 . 0.993 no
C30 H301 . 1.006 no
C30 H302 . 0.997 no
C30 H303 . 1.010 no
C31 H311 . 1.010 no
C31 H312 . 1.003 no
C31 H313 . 1.003 no
C32 H323 6_555 0.919 no
C32 H321 . 1.003 no
C32 H323 . 0.919 no
C33 C38 . 1.557(11) yes
C33 H331 . 1.005 no
C33 H332 . 1.002 no
C34 C37 6_555 1.588(11) yes
C34 H341 . 1.009 no
C34 H342 . 1.005 no
C35 C37 . 1.595(12) yes
C35 H351 . 1.003 no
C35 H352 . 1.007 no
C36 C38 6_555 1.589(12) yes
C36 H361 . 1.005 no
C36 H362 . 1.009 no
C37 H371 . 1.010 no
C37 H372 . 0.995 no
C37 H373 . 0.997 no
C37 H374 . 1.001 no
C37 H375 . 1.004 no
C37 H376 . 1.005 no
C38 H381 . 0.998 no
C38 H382 . 1.006 no
C38 H383 . 1.006 no
C38 H384 . 1.009 no
C38 H385 . 0.995 no
C38 H386 . 0.994 no
