#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:11:04 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/31/4133189.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_4133189
loop_
_publ_author_name
'Linnenberg, Oliver'
'Moors, Marco'
'Notario-Estévez, Almudena'
'López, Xavier'
'de Graaf, Coen'
'Peter, Sophia'
'Baeumer, Christoph'
'Waser, Rainer'
'Monakhov, Kirill Yu'
_publ_section_title
;
 Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as
 a Function of Individual Molecular Redox States.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16635
_journal_page_last               16640
_journal_paper_doi               10.1021/jacs.8b08780
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'(V6 O19 S2 C14 H26), 2(C16 H36 N), 2 (C H2 Cl2)'
_chemical_formula_sum            'C48 H102 Cl4 N2 O19 S2 V6'
_chemical_formula_weight         1522.91
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   25.7726(11)
_cell_length_b                   25.7726(11)
_cell_length_c                   26.9789(12)
_cell_measurement_reflns_used    8960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.26
_cell_volume                     15519.3(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SMART V5.631 (?, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63695
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         1.764
_diffrn_source_current           600.0
_diffrn_source_power             30.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1254 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.8613.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             6285
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7090
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0875P)²+55.0368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5529
_reflns_number_total             7090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b08780_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        15519.3(15)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C48 H102 N2 O19 S2 V6 Cl4'
_cod_database_code               4133189
_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_max   0.841
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2A,H2BA,H2BB} of C2, All C(H,H) groups, All C(H,H,H,H)
  groups
 At 1.5 times of:
  {H1AA,H1AB,H1AC} of C1A, {H12A,H12B,H12C} of C12, {H13A,H13B,H13C} of C13,
  {H1DA,H1DB,H1DC} of C1D, {H8A,H8B,H8C} of C8, {H17A,H17B,H17C} of C17, {H1A,
  H1B,H1C} of C1, {H10A,H10B,H10C} of C10, {H0AA,H0AB,H0AC} of C0AA, {H10D,H10E,
  H10F} of C10A
2. Rigid bond restraints
 C14, C10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Sof(H2BA)=Sof(H2BB)=Sof(C9)=Sof(H9A)=Sof(H9B)=1-FVAR(1)
 Sof(H2A)=Sof(C7)=Sof(H7)=FVAR(1)
 Sof(H3BE)=Sof(H3BF)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(2)
 Sof(H3AC)=Sof(H3AD)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C5A)=Sof(H5AA)=
 Sof(H5AB)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(2)
 Sof(H2AC)=Sof(H2AD)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(H1C)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(3)
 Sof(H2AA)=Sof(H2AB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(3)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C4)=Sof(H4)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(4)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=
 Sof(H1DB)=Sof(H1DC)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=FVAR(4)
 Sof(H14)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(5)
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=FVAR(5)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C19(H19A,H19B), C1AA(H1AD,H1AE), C2AA(H2AC,H2AD), C2AA(H2AA,
 H2AB), C3AA(H3AA,H3AB), C1B(H1BA,H1BB), C2(H2BA,H2BB), C3(H3AC,H3AD), C3(H3BE,
 H3BF), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C9(H9A,H9B), C6(H6A,
 H6B), C5(H5A,H5B), C5A(H5AA,H5AB), C16(H16A,H16B), C4A(H4AA,H4AB), C18(H18A,
 H18B), C6A(H6AA,H6AB), C1C(H1CA,H1CB), C1E(H1EA,H1EB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C7(H7)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C17(H17A,H17B,H17C), C1A(H1AA,H1AB,H1AC), C1D(H1DA,H1DB,H1DC), C10A(H10D,H10E,
 H10F), C10(H10A,H10B,H10C), C0AA(H0AA,H0AB,H0AC)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.19321(3) 0.38235(3) -0.09421(2) 0.03843(17) Uani 1 1 d . . . . .
V2 V 0.10794(3) 0.25309(3) -0.12059(2) 0.03777(17) Uani 1 1 d . . . . .
V3 V 0.24846(3) 0.32517(3) -0.15678(2) 0.03706(17) Uani 1 1 d . . . . .
S4 S 0.23457(8) 0.12246(6) -0.19026(5) 0.0766(4) Uani 1 1 d . . . . .
O1 O 0.1667 0.3333 -0.1667 0.0308(6) Uani 1 2 d S T P . .
O2 O 0.12334(11) 0.39085(11) -0.11377(8) 0.0378(5) Uani 1 1 d . . . . .
O3 O 0.05390(10) 0.27554(11) -0.13448(8) 0.0395(5) Uani 1 1 d . . . . .
O4 O 0.14316(11) 0.30942(11) -0.07016(8) 0.0383(5) Uani 1 1 d . . . . .
O5 O 0.18616(11) 0.25170(10) -0.12315(7) 0.0359(5) Uani 1 1 d . . . . .
O6 O 0.23549(11) 0.44883(11) -0.14520(8) 0.0402(5) Uani 1 1 d . . . . .
O7 O 0.25660(10) 0.36794(11) -0.10210(8) 0.0389(5) Uani 1 1 d . . . . .
O8 O 0.30165(11) 0.30992(12) -0.15354(9) 0.0464(6) Uani 1 1 d . . . . .
O9 O 0.07029(12) 0.19078(11) -0.09165(9) 0.0458(6) Uani 1 1 d . . . . .
O10 O 0.21334(13) 0.42545(12) -0.04634(9) 0.0481(6) Uani 1 1 d . . . . .
C11 C 0.18310(18) 0.19561(16) -0.13310(12) 0.0428(8) Uani 1 1 d . . . . .
H11A H 0.1550 0.1652 -0.1094 0.051 Uiso 1 1 calc R . . . .
H11B H 0.2232 0.2001 -0.1279 0.051 Uiso 1 1 calc R . . . .
C14 C 0.1590(2) 0.11198(19) -0.19298(15) 0.0593(11) Uani 1 1 d . U . . .
H14 H 0.129(5) 0.069(5) -0.160(4) 0.071 Uiso 0.431(8) 1 d R . . A 2
C15 C 0.16225(19) 0.17360(18) -0.18617(13) 0.0482(9) Uani 1 1 d . . . . .
C19 C 0.23334(19) 0.50215(17) -0.13895(14) 0.0501(9) Uani 1 1 d . . . . .
H19A H 0.2615 0.5327 -0.1626 0.060 Uiso 1 1 calc R . . . .
H19B H 0.2468 0.5176 -0.1050 0.060 Uiso 1 1 calc R . . . .
N0AA N 0.34121(16) 0.05086(16) -0.03467(12) 0.0584(9) Uani 1 1 d . . . . .
C1AA C 0.12708(19) 0.44760(17) -0.10942(13) 0.0468(9) Uani 1 1 d . . . . .
H1AD H 0.1403 0.4633 -0.0755 0.056 Uiso 1 1 calc R . . . .
H1AE H 0.0868 0.4427 -0.1146 0.056 Uiso 1 1 calc R . . . .
C2AA C 0.4004(2) 0.0850(2) -0.00766(17) 0.0686(13) Uani 1 1 d . . . . .
H2AC H 0.4124 0.1280 -0.0076 0.082 Uiso 0.593(18) 1 calc R . . B 2
H2AD H 0.3940 0.0715 0.0273 0.082 Uiso 0.593(18) 1 calc R . . B 2
H2AA H 0.3928 0.0855 0.0283 0.082 Uiso 0.407(18) 1 calc R . . B 1
H2AB H 0.4219 0.1270 -0.0195 0.082 Uiso 0.407(18) 1 calc R . . B 1
C3AA C 0.3024(2) 0.0757(2) -0.01661(15) 0.0593(11) Uani 1 1 d . . . . .
H3AA H 0.3225 0.1190 -0.0247 0.071 Uiso 1 1 calc R . . . .
H3AB H 0.2991 0.0720 0.0199 0.071 Uiso 1 1 calc R . . . .
C1B C 0.3459(4) 0.0654(4) -0.0938(3) 0.041(2) Uiso 0.469(16) 1 d . . . C 2
H1BA H 0.3740 0.0538 -0.1082 0.049 Uiso 0.469(16) 1 calc R . . C 2
H1BB H 0.3060 0.0383 -0.1084 0.049 Uiso 0.469(16) 1 calc R . . C 2
C2 C 0.2394(2) 0.0451(3) -0.03857(17) 0.0850(18) Uani 1 1 d . . . . .
H2A H 0.2283 0.0188 -0.0662 0.102 Uiso 0.464(18) 1 calc R . . D 1
H2BA H 0.2149 0.0048 -0.0237 0.102 Uiso 0.536(18) 1 calc R . . D 2
H2BB H 0.2414 0.0402 -0.0748 0.102 Uiso 0.536(18) 1 calc R . . D 2
C3 C 0.3114(3) -0.0156(2) -0.02377(17) 0.0759(15) Uani 1 1 d . . . . .
H3AC H 0.2713 -0.0352 -0.0395 0.091 Uiso 0.501(13) 1 calc R . . E 1
H3AD H 0.3350 -0.0312 -0.0403 0.091 Uiso 0.501(13) 1 calc R . . E 1
H3BE H 0.3412 -0.0289 -0.0270 0.091 Uiso 0.499(13) 1 calc R . . E 2
H3BF H 0.2793 -0.0379 -0.0484 0.091 Uiso 0.499(13) 1 calc R . . E 2
C4B C 0.4424(5) 0.0553(7) -0.0163(5) 0.055(3) Uiso 0.407(18) 1 d . . . B 1
H4BA H 0.4405 0.0412 -0.0508 0.067 Uiso 0.407(18) 1 calc R . . B 1
H4BB H 0.4335 0.0226 0.0074 0.067 Uiso 0.407(18) 1 calc R . . B 1
C5B C 0.2832(5) -0.0307(5) 0.0312(4) 0.061(3) Uiso 0.499(13) 1 d . . . E 2
H5BA H 0.3147 -0.0056 0.0555 0.073 Uiso 0.499(13) 1 calc R . . E 2
H5BB H 0.2511 -0.0202 0.0334 0.073 Uiso 0.499(13) 1 calc R . . E 2
C6B C 0.3651(5) 0.1276(5) -0.1115(4) 0.055(3) Uiso 0.469(16) 1 d . . . C 2
H6BA H 0.3981 0.1572 -0.0904 0.066 Uiso 0.469(16) 1 calc R . . C 2
H6BB H 0.3311 0.1351 -0.1090 0.066 Uiso 0.469(16) 1 calc R . . C 2
C7 C 0.2002(4) 0.0581(5) -0.0156(3) 0.046(3) Uiso 0.464(18) 1 d . . . A 1
H7 H 0.1679 0.0341 0.0061 0.055 Uiso 0.464(18) 1 calc R . . D 1
C8 C 0.2148(4) 0.0458(3) -0.1855(3) 0.113(3) Uani 1 1 d . . . . .
H8A H 0.1935 0.0245 -0.2156 0.170 Uiso 1 1 calc GR . . . .
H8B H 0.1888 0.0277 -0.1567 0.170 Uiso 1 1 calc GR . . . .
H8C H 0.2512 0.0431 -0.1817 0.170 Uiso 1 1 calc GR . . . .
C9 C 0.2071(5) 0.0883(7) -0.0265(4) 0.072(4) Uiso 0.536(18) 1 d . . . A 2
H9A H 0.2076 0.0946 0.0098 0.087 Uiso 0.536(18) 1 calc R . . D 2
H9B H 0.2314 0.1279 -0.0423 0.087 Uiso 0.536(18) 1 calc R . . D 2
C4 C 0.3860(7) 0.1346(6) -0.1652(5) 0.080(4) Uiso 0.469(16) 1 d . . . C 2
H4 H 0.344(6) 0.112(5) -0.179(5) 0.096 Uiso 0.469(16) 1 d R . . C 2
C6 C 0.2565(5) -0.0984(5) 0.0451(4) 0.069(3) Uiso 0.499(13) 1 d . . . E 2
H6A H 0.2347 -0.1066 0.0769 0.083 Uiso 0.499(13) 1 calc R . . E 2
H6B H 0.2276 -0.1237 0.0193 0.083 Uiso 0.499(13) 1 calc R . . E 2
C5 C 0.4992(4) 0.0911(5) 0.0131(4) 0.077(3) Uiso 0.593(18) 1 d . . . B 2
H5A H 0.5187 0.1337 0.0231 0.092 Uiso 0.593(18) 1 calc R . . B 2
H5B H 0.4783 0.0667 0.0426 0.092 Uiso 0.593(18) 1 calc R . . B 2
C1 C 0.5472(6) 0.0772(8) -0.0020(5) 0.101(4) Uiso 0.593(18) 1 d . . . B 2
H1A H 0.5647 0.0969 -0.0337 0.152 Uiso 0.593(18) 1 calc GR . . B 2
H1B H 0.5296 0.0337 -0.0057 0.152 Uiso 0.593(18) 1 calc GR . . B 2
H1C H 0.5785 0.0918 0.0234 0.152 Uiso 0.593(18) 1 calc GR . . B 2
C12 C 0.4014(8) 0.1970(7) -0.1843(7) 0.108(5) Uiso 0.469(16) 1 d . . . C 2
H12A H 0.4189 0.2031 -0.2175 0.162 Uiso 0.469(16) 1 calc GR . . C 2
H12B H 0.4303 0.2277 -0.1618 0.162 Uiso 0.469(16) 1 calc GR . . C 2
H12C H 0.3649 0.1998 -0.1857 0.162 Uiso 0.469(16) 1 calc GR . . C 2
C13 C 0.2626(5) -0.1227(5) 0.0832(4) 0.078(4) Uiso 0.501(13) 1 d . . . E 1
H13A H 0.2538 -0.1644 0.0844 0.117 Uiso 0.501(13) 1 calc GR . . E 1
H13B H 0.2266 -0.1210 0.0919 0.117 Uiso 0.501(13) 1 calc GR . . E 1
H13C H 0.2947 -0.0986 0.1068 0.117 Uiso 0.501(13) 1 calc GR . . E 1
C5A C 0.3036(6) -0.0344(5) 0.0276(4) 0.064(3) Uiso 0.501(13) 1 d . . . E 1
H5AA H 0.2742 -0.0256 0.0436 0.077 Uiso 0.501(13) 1 calc R . . E 1
H5AB H 0.3422 -0.0116 0.0453 0.077 Uiso 0.501(13) 1 calc R . . E 1
C16 C 0.2825(5) -0.0983(5) 0.0314(4) 0.065(3) Uiso 0.501(13) 1 d . . . E 1
H16A H 0.3151 -0.1056 0.0210 0.077 Uiso 0.501(13) 1 calc R . . E 1
H16B H 0.2485 -0.1202 0.0083 0.077 Uiso 0.501(13) 1 calc R . . E 1
C17 C 0.3017(7) -0.1133(7) 0.0493(6) 0.100(5) Uiso 0.499(13) 1 d . . . E 2
H17A H 0.3187 -0.1118 0.0165 0.150 Uiso 0.499(13) 1 calc GR . . E 2
H17B H 0.2847 -0.1539 0.0628 0.150 Uiso 0.499(13) 1 calc GR . . E 2
H17C H 0.3332 -0.0848 0.0714 0.150 Uiso 0.499(13) 1 calc GR . . E 2
C4A C 0.4510(4) 0.0795(6) -0.0276(4) 0.065(3) Uiso 0.593(18) 1 d . . . B 2
H4AA H 0.4703 0.1087 -0.0549 0.078 Uiso 0.593(18) 1 calc R . . B 2
H4AB H 0.4355 0.0388 -0.0414 0.078 Uiso 0.593(18) 1 calc R . . B 2
C18 C 0.5107(10) 0.1218(12) -0.0030(10) 0.129(8) Uiso 0.407(18) 1 d . . . B 1
H18A H 0.5150 0.1547 -0.0247 0.155 Uiso 0.407(18) 1 calc R . . B 1
H18B H 0.5109 0.1337 0.0319 0.155 Uiso 0.407(18) 1 calc R . . B 1
C1A C 0.5600(8) 0.1109(11) -0.0114(7) 0.101(6) Uiso 0.407(18) 1 d . . . B 1
H1AA H 0.5858 0.1376 -0.0377 0.151 Uiso 0.407(18) 1 calc GR . . B 1
H1AB H 0.5442 0.0691 -0.0214 0.151 Uiso 0.407(18) 1 calc GR . . B 1
H1AC H 0.5833 0.1188 0.0192 0.151 Uiso 0.407(18) 1 calc GR . . B 1
C6A C 0.3792(4) 0.1160(4) -0.1071(3) 0.054(2) Uiso 0.531(16) 1 d . . . C 1
H6AA H 0.4115 0.1444 -0.0848 0.065 Uiso 0.531(16) 1 calc R . . C 1
H6AB H 0.3475 0.1270 -0.1079 0.065 Uiso 0.531(16) 1 calc R . . C 1
C1C C 0.4047(5) 0.1206(5) -0.1602(4) 0.071(3) Uiso 0.531(16) 1 d . . . C 1
H1CA H 0.4383 0.1124 -0.1589 0.086 Uiso 0.531(16) 1 calc R . . C 1
H1CB H 0.3731 0.0901 -0.1818 0.086 Uiso 0.531(16) 1 calc R . . C 1
C1D C 0.4263(7) 0.1818(7) -0.1816(6) 0.108(5) Uiso 0.531(16) 1 d . . . C 1
H1DA H 0.4448 0.1847 -0.2140 0.162 Uiso 0.531(16) 1 calc GR . . C 1
H1DB H 0.4559 0.2122 -0.1593 0.162 Uiso 0.531(16) 1 calc GR . . C 1
H1DC H 0.3923 0.1886 -0.1855 0.162 Uiso 0.531(16) 1 calc GR . . C 1
C1E C 0.3533(4) 0.0520(4) -0.0874(3) 0.041(2) Uiso 0.531(16) 1 d . . . C 1
H1EA H 0.3158 0.0248 -0.1052 0.050 Uiso 0.531(16) 1 calc R . . C 1
H1EB H 0.3822 0.0379 -0.0931 0.050 Uiso 0.531(16) 1 calc R . . C 1
C10A C 0.1229(4) 0.0755(3) -0.2392(3) 0.056(2) Uani 0.569(8) 1 d . U . A 1
H10D H 0.1251 0.0387 -0.2418 0.084 Uiso 0.569(8) 1 calc GR . . A 1
H10E H 0.1400 0.0997 -0.2692 0.084 Uiso 0.569(8) 1 calc GR . . A 1
H10F H 0.0810 0.0652 -0.2359 0.084 Uiso 0.569(8) 1 calc GR . . A 1
C10 C 0.1465(4) 0.0619(4) -0.0440(3) 0.069(3) Uiso 0.569(8) 1 d . . . A 2
H10A H 0.1466 0.0659 -0.0801 0.104 Uiso 0.569(8) 1 calc GR . . A 2
H10B H 0.1271 0.0824 -0.0288 0.104 Uiso 0.569(8) 1 calc GR . . A 2
H10C H 0.1245 0.0193 -0.0351 0.104 Uiso 0.569(8) 1 calc GR . . A 2
C0AA C 0.2213(5) 0.1189(5) -0.0334(4) 0.052(3) Uiso 0.431(8) 1 d . . . A 1
H0AA H 0.2303 0.1211 -0.0689 0.077 Uiso 0.431(8) 1 calc GR . . A 1
H0AB H 0.2576 0.1470 -0.0153 0.077 Uiso 0.431(8) 1 calc GR . . A 1
H0AC H 0.1902 0.1296 -0.0280 0.077 Uiso 0.431(8) 1 calc GR . . A 1
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
V2 V1 V3 65.86(2) . .
O1 V1 V2 47.439(15) . .
O1 V1 V3 47.453(15) . .
O2 V1 V2 81.93(7) . .
O2 V1 V3 125.30(7) . .
O2 V1 O1 78.04(7) . .
O2 V1 O6 82.03(9) . .
O4 V1 V2 34.96(7) . .
O4 V1 V3 87.61(8) . .
O4 V1 O1 82.38(7) . .
O4 V1 O2 89.72(10) . .
O4 V1 O6 158.63(10) . .
O4 V1 O7 94.35(11) . .
O6 V1 V2 123.86(7) . .
O6 V1 V3 81.29(7) . .
O6 V1 O1 76.65(7) . .
O7 V1 V2 88.87(8) . .
O7 V1 V3 33.31(7) . .
O7 V1 O1 80.72(7) . .
O7 V1 O2 157.64(10) . .
O7 V1 O6 86.37(10) . .
O10 V1 V2 139.10(10) . .
O10 V1 V3 135.71(10) . .
O10 V1 O1 172.09(9) . .
O10 V1 O2 97.68(12) . .
O10 V1 O4 104.39(12) . .
O10 V1 O6 96.26(12) . .
O10 V1 O7 102.55(12) . .
V1 V2 V3 66.17(2) . 16_554
O1 V2 V1 47.677(16) . .
O1 V2 V3 47.377(15) . 16_554
O3 V2 V1 87.00(8) . .
O3 V2 V3 34.69(7) . 16_554
O3 V2 O1 82.01(7) . .
O3 V2 O4 93.19(11) . .
O3 V2 O5 159.03(10) . .
O3 V2 O6 90.60(11) . 16_554
O4 V2 V1 33.38(7) . .
O4 V2 V3 88.88(7) . 16_554
O4 V2 O1 81.04(7) . .
O4 V2 O5 86.42(10) . .
O4 V2 O6 157.65(10) . 16_554
O5 V2 V1 81.17(7) . .
O5 V2 V3 124.39(6) . 16_554
O5 V2 O1 77.21(6) . .
O6 V2 V1 125.13(7) 16_554 .
O6 V2 V3 81.79(7) 16_554 16_554
O6 V2 O1 77.69(7) 16_554 .
O6 V2 O5 82.28(10) 16_554 .
O9 V2 V1 137.09(10) . .
O9 V2 V3 138.39(10) . 16_554
O9 V2 O1 171.63(10) . .
O9 V2 O3 104.23(12) . .
O9 V2 O4 103.89(12) . .
O9 V2 O5 96.18(12) . .
O9 V2 O6 96.48(12) . 16_554
V1 V3 V2 66.083(19) . 16_554
O1 V3 V1 47.566(16) . .
O1 V3 V2 47.256(15) . 16_554
O2 V3 V1 124.31(7) 16_554 .
O2 V3 V2 80.74(6) 16_554 16_554
O2 V3 O1 76.93(7) 16_554 .
O3 V3 V1 89.26(8) 16_554 .
O3 V3 V2 33.33(7) 16_554 16_554
O3 V3 O1 80.53(7) 16_554 .
O3 V3 O2 85.20(10) 16_554 16_554
O3 V3 O5 157.38(10) 16_554 .
O5 V3 V1 81.75(7) . .
O5 V3 V2 125.13(7) . 16_554
O5 V3 O1 78.08(7) . .
O5 V3 O2 82.89(9) . 16_554
O7 V3 V1 34.78(8) . .
O7 V3 V2 87.38(8) . 16_554
O7 V3 O1 82.30(8) . .
O7 V3 O2 159.03(10) . 16_554
O7 V3 O3 94.34(11) . 16_554
O7 V3 O5 90.04(10) . .
O8 V3 V1 139.13(10) . .
O8 V3 V2 136.35(9) . 16_554
O8 V3 O1 171.60(11) . .
O8 V3 O2 95.74(12) . 16_554
O8 V3 O3 103.17(12) . 16_554
O8 V3 O5 97.11(11) . .
O8 V3 O7 104.74(13) . .
C8 S4 C14 98.4(3) . .
V1 O1 V1 180.0 16_554 .
V2 O1 V1 84.88(2) 16_554 16_554
V2 O1 V1 84.88(2) . .
V2 O1 V1 95.12(2) . 16_554
V2 O1 V1 95.12(2) 16_554 .
V2 O1 V2 180.0 . 16_554
V2 O1 V3 85.37(2) . 16_554
V2 O1 V3 94.63(2) . .
V2 O1 V3 85.36(2) 16_554 .
V2 O1 V3 94.63(2) 16_554 16_554
V3 O1 V1 84.98(2) 16_554 16_554
V3 O1 V1 95.02(2) 16_554 .
V3 O1 V1 95.02(2) . 16_554
V3 O1 V1 84.98(2) . .
V3 O1 V3 180.0 . 16_554
V1 O2 V3 109.50(11) . 16_554
C1AA O2 V1 119.4(2) . .
C1AA O2 V3 118.0(2) . 16_554
V2 O3 V3 111.99(12) . 16_554
V1 O4 V2 111.66(11) . .
V3 O5 V2 109.54(10) . .
C11 O5 V2 117.9(2) . .
C11 O5 V3 119.1(2) . .
V2 O6 V1 109.93(11) 16_554 .
C19 O6 V1 118.2(2) . .
C19 O6 V2 119.5(2) . 16_554
V3 O7 V1 111.91(12) . .
O5 C11 C15 112.3(3) . .
C15 C14 S4 109.5(3) . .
C15 C14 C10A 114.9(4) . .
C10A C14 S4 113.0(4) . .
C11 C15 C14 108.5(3) . .
C11 C15 C1AA 110.3(3) . 16_554
C19 C15 C11 109.9(3) 16_554 .
C19 C15 C14 108.2(3) 16_554 .
C19 C15 C1AA 109.9(3) 16_554 16_554
C1AA C15 C14 110.0(3) 16_554 .
O6 C19 C15 112.7(3) . 16_554
C2AA N0AA C1B 113.6(4) . .
C3AA N0AA C2AA 106.6(3) . .
C3AA N0AA C1B 101.9(5) . .
C3AA N0AA C3 110.3(4) . .
C3 N0AA C2AA 111.0(4) . .
C3 N0AA C1B 112.8(4) . .
C1E N0AA C2AA 108.4(4) . .
C1E N0AA C3AA 119.1(5) . .
C1E N0AA C3 101.3(4) . .
O2 C1AA C15 111.9(3) . 16_554
N0AA C2AA C4B 111.8(5) . .
C4A C2AA N0AA 116.7(4) . .
N0AA C3AA C2 114.4(3) . .
C6B C1B N0AA 120.2(7) . .
C3AA C2 C9 108.9(5) . .
C7 C2 C3AA 115.1(5) . .
N0AA C3 C5B 111.4(5) . .
C5A C3 N0AA 118.2(5) . .
C2AA C4B C18 95.1(11) . .
C6 C5B C3 112.5(8) . .
C1B C6B C4 109.7(9) . .
C2 C7 C0AA 101.0(8) . .
C10 C9 C2 113.2(9) . .
C6B C4 C12 109.6(12) . .
C17 C6 C5B 111.3(10) . .
C1 C5 C4A 115.5(9) . .
C3 C5A C16 110.9(8) . .
C5A C16 C13 113.1(9) . .
C2AA C4A C5 112.2(7) . .
C1A C18 C4B 109.0(16) . .
C1E C6A C1C 109.9(8) . .
C1D C1C C6A 110.8(10) . .
N0AA C1E C6A 109.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 V2 3.0186(9) .
V1 V3 3.0244(8) .
V1 O1 2.2407(6) .
V1 O2 1.991(2) .
V1 O4 1.787(2) .
V1 O6 2.037(2) .
V1 O7 1.860(2) .
V1 O10 1.611(3) .
V2 V3 3.0296(8) 16_554
V2 O1 2.2322(5) .
V2 O3 1.795(2) .
V2 O4 1.861(2) .
V2 O5 2.035(2) .
V2 O6 1.994(2) 16_554
V2 O9 1.604(2) .
V3 V2 3.0297(8) 16_554
V3 O1 2.2367(6) .
V3 O2 2.052(2) 16_554
V3 O3 1.859(2) 16_554
V3 O5 1.987(2) .
V3 O7 1.790(2) .
V3 O8 1.606(2) .
S4 C14 1.829(5) .
S4 C8 1.780(6) .
O1 V1 2.2408(6) 16_554
O1 V2 2.2323(5) 16_554
O1 V3 2.2366(6) 16_554
O2 V3 2.052(2) 16_554
O2 C1AA 1.422(4) .
O3 V3 1.860(2) 16_554
O5 C11 1.433(4) .
O6 V2 1.994(2) 16_554
O6 C19 1.413(4) .
C11 C15 1.535(5) .
C14 C15 1.559(5) .
C14 C10A 1.559(9) .
C15 C19 1.517(6) 16_554
C15 C1AA 1.539(5) 16_554
C19 C15 1.517(6) 16_554
N0AA C2AA 1.514(5) .
N0AA C3AA 1.514(6) .
N0AA C1B 1.630(10) .
N0AA C3 1.514(6) .
N0AA C1E 1.453(8) .
C1AA C15 1.539(5) 16_554
C2AA C4B 1.624(13) .
C2AA C4A 1.482(10) .
C3AA C2 1.526(6) .
C1B C6B 1.500(14) .
C2 C7 1.363(10) .
C2 C9 1.722(14) .
C3 C5B 1.611(12) .
C3 C5A 1.449(11) .
C4B C18 1.77(3) .
C5B C6 1.569(14) .
C6B C4 1.524(17) .
C7 C0AA 1.460(14) .
C9 C10 1.436(13) .
C4 C12 1.54(2) .
C6 C17 1.40(2) .
C5 C1 1.507(15) .
C5 C4A 1.570(13) .
C13 C16 1.513(17) .
C5A C16 1.456(15) .
C18 C1A 1.45(3) .
C6A C1C 1.555(13) .
C6A C1E 1.534(12) .
C1C C1D 1.502(17) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 138 45 ' CH2Cl2'
2 0.000 0.000 0.500 605 207 '5 CH2Cl2 '
3 0.333 0.667 0.167 588 206 '5 CH2Cl2 '
4 0.333 0.667 0.667 145 46 'CH2Cl2 '
5 0.667 0.333 0.833 588 206 '5 CH2Cl2 '
6 0.667 0.333 0.333 145 46 'CH2Cl2 '
