#------------------------------------------------------------------------------
#$Date: 2019-06-01 03:26:27 +0300 (Sat, 01 Jun 2019) $
#$Revision: 215644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/11/1551190.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_1551190
loop_
_publ_author_name
'Fataftah, Majed S.'
'Krzyaniak, Matthew D.'
'Vlaisavljevich, Bess'
'Wasielewski, Michael R.'
'Zadrozny, Joseph'
'Freedman, Danna'
_publ_section_title
;
 Metal-Ligand Covalency Enables Room Temperature Molecular Qubit
 Candidates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00074G
_journal_year                    2019
_chemical_formula_moiety         'C18 H12 Se6 Ti, 2(C24 H20 P)'
_chemical_formula_sum            'C66 H52 P2 Se6 Ti'
_chemical_formula_weight         1428.67
_chemical_name_systematic
'tetraphenyl phosphonium titanium(IV) tris(diselenocatecholate)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc210d8r
_audit_creation_date             2018-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-05 deposited with the CCDC.    2019-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.114(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.191(3)
_cell_length_b                   13.8608(13)
_cell_length_c                   17.8294(18)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.40
_cell_volume                     5682.2(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.95
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80453
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.035
_diffrn_reflns_theta_min         1.715
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.092
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0783 before and 0.0479 after correction. The Ratio of minimum to maximum transmission is 0.8384. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       plate
_exptl_crystal_F_000             2816
_exptl_crystal_preparation
'Synthesized by reaction of Ti(NMe2)4 with diseleno catechol in DMF with Ph4PBr'
_exptl_crystal_recrystallization_method 'Crystallized from DMF at -35 C'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+12.7200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6009
_reflns_number_total             6847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00074g2.cif
_cod_data_source_block           msf5_123
_cod_original_cell_volume        5682.1(11)
_cod_database_code               1551190
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00B(H00B), C00E(H00E), C00F(H00F), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012)
;
_olex2_exptl_crystal_mounting_method 'Mounted under paratone oil'
_olex2_submission_original_sample_id 'compound 6'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se01 Se 0.45304(2) 0.33263(2) 0.81926(2) 0.01631(5) Uani 1 1 d . . .
Se02 Se 0.40302(2) 0.23620(2) 0.62857(2) 0.01546(5) Uani 1 1 d . . .
Se03 Se 0.51138(2) 0.08471(2) 0.66212(2) 0.01730(6) Uani 1 1 d . . .
Ti04 Ti 0.500000 0.22090(4) 0.750000 0.01328(10) Uani 1 2 d S T P
P005 P 0.31702(2) 0.71230(4) 0.66947(3) 0.01342(11) Uani 1 1 d . . .
C006 C 0.50124(9) -0.03198(16) 0.71144(14) 0.0181(4) Uani 1 1 d . . .
C007 C 0.24781(9) 0.65662(15) 0.64603(13) 0.0147(4) Uani 1 1 d . . .
C008 C 0.21994(9) 0.60504(15) 0.57316(13) 0.0163(4) Uani 1 1 d . . .
H008 H 0.238548 0.595802 0.536877 0.020 Uiso 1 1 calc R . .
C009 C 0.37374(9) 0.34817(15) 0.74351(13) 0.0154(4) Uani 1 1 d . . .
C00A C 0.25092(9) 0.87953(16) 0.61531(13) 0.0158(4) Uani 1 1 d . . .
H00A H 0.217559 0.839585 0.600901 0.019 Uiso 1 1 calc R . .
C00B C 0.21998(10) 0.67067(15) 0.69923(14) 0.0177(4) Uani 1 1 d . . .
H00B H 0.239023 0.705153 0.749175 0.021 Uiso 1 1 calc R . .
C00C C 0.30644(9) 0.83925(15) 0.64952(12) 0.0142(4) Uani 1 1 d . . .
C00D C 0.35432(9) 0.31180(15) 0.66354(13) 0.0153(4) Uani 1 1 d . . .
C00E C 0.35974(9) 0.55912(15) 0.61041(13) 0.0174(4) Uani 1 1 d . . .
H00E H 0.345085 0.519106 0.640862 0.021 Uiso 1 1 calc R . .
C00F C 0.38965(10) 0.51874(17) 0.56790(14) 0.0211(5) Uani 1 1 d . . .
H00F H 0.396569 0.451192 0.570555 0.025 Uiso 1 1 calc R . .
C00G C 0.35119(9) 0.65927(15) 0.60830(13) 0.0145(4) Uani 1 1 d . . .
C00H C 0.24472(9) 0.97841(16) 0.60246(13) 0.0182(4) Uani 1 1 d . . .
H00H H 0.207014 1.006403 0.580010 0.022 Uiso 1 1 calc R . .
C00I C 0.37133(9) 0.71729(15) 0.56161(13) 0.0156(4) Uani 1 1 d . . .
H00I H 0.365498 0.785112 0.559945 0.019 Uiso 1 1 calc R . .
C00J C 0.40951(9) 0.57716(17) 0.52139(14) 0.0200(4) Uani 1 1 d . . .
H00J H 0.429783 0.549158 0.492079 0.024 Uiso 1 1 calc R . .
C00K C 0.16489(9) 0.56728(16) 0.55396(14) 0.0181(4) Uani 1 1 d . . .
H00K H 0.145952 0.531466 0.504721 0.022 Uiso 1 1 calc R . .
C00L C 0.36367(9) 0.69854(16) 0.77684(13) 0.0173(4) Uani 1 1 d . . .
C00M C 0.16472(10) 0.63404(16) 0.67856(14) 0.0200(4) Uani 1 1 d . . .
H00M H 0.145354 0.644678 0.713718 0.024 Uiso 1 1 calc R . .
C00N C 0.33485(9) 0.39878(15) 0.76706(14) 0.0176(4) Uani 1 1 d . . .
H00N H 0.347887 0.423842 0.821241 0.021 Uiso 1 1 calc R . .
C00O C 0.27754(10) 0.41270(16) 0.71217(14) 0.0198(4) Uani 1 1 d . . .
H00O H 0.251570 0.447480 0.728588 0.024 Uiso 1 1 calc R . .
C00P C 0.29633(9) 0.32595(15) 0.60914(14) 0.0182(4) Uani 1 1 d . . .
H00P H 0.282994 0.301001 0.554894 0.022 Uiso 1 1 calc R . .
C00Q C 0.40115(9) 0.61986(16) 0.80487(14) 0.0190(4) Uani 1 1 d . . .
H00Q H 0.402502 0.572391 0.767255 0.023 Uiso 1 1 calc R . .
C00R C 0.50070(9) -0.12015(17) 0.67260(16) 0.0236(5) Uani 1 1 d . . .
H00R H 0.500854 -0.120539 0.619412 0.028 Uiso 1 1 calc R . .
C00S C 0.29338(10) 1.03641(16) 0.62229(13) 0.0187(4) Uani 1 1 d . . .
H00S H 0.288799 1.103863 0.612274 0.022 Uiso 1 1 calc R . .
C00T C 0.35541(9) 0.89854(16) 0.67114(13) 0.0179(4) Uani 1 1 d . . .
H00T H 0.393256 0.871269 0.695792 0.021 Uiso 1 1 calc R . .
C00U C 0.13750(9) 0.58172(16) 0.60643(14) 0.0199(4) Uani 1 1 d . . .
H00U H 0.099836 0.555646 0.592995 0.024 Uiso 1 1 calc R . .
C00V C 0.40001(9) 0.67579(17) 0.51739(14) 0.0195(4) Uani 1 1 d . . .
H00V H 0.413027 0.715049 0.484582 0.023 Uiso 1 1 calc R . .
C00W C 0.25817(10) 0.37531(16) 0.63259(14) 0.0207(5) Uani 1 1 d . . .
H00W H 0.218876 0.383919 0.594873 0.025 Uiso 1 1 calc R . .
C00X C 0.34885(10) 0.99664(16) 0.65671(14) 0.0202(4) Uani 1 1 d . . .
H00X H 0.382071 1.036735 0.670246 0.024 Uiso 1 1 calc R . .
C00Y C 0.49993(10) -0.20687(17) 0.71108(17) 0.0282(6) Uani 1 1 d . . .
H00Y H 0.499316 -0.266215 0.684077 0.034 Uiso 1 1 calc R . .
C00Z C 0.36219(10) 0.76827(19) 0.83257(14) 0.0246(5) Uani 1 1 d . . .
H00Z H 0.336759 0.822020 0.813742 0.030 Uiso 1 1 calc R . .
C010 C 0.43639(10) 0.61132(18) 0.88787(15) 0.0240(5) Uani 1 1 d . . .
H010 H 0.461801 0.557601 0.907126 0.029 Uiso 1 1 calc R . .
C011 C 0.43485(11) 0.6806(2) 0.94311(15) 0.0291(6) Uani 1 1 d . . .
H011 H 0.459154 0.674365 0.999955 0.035 Uiso 1 1 calc R . .
C012 C 0.39783(12) 0.7588(2) 0.91516(15) 0.0316(6) Uani 1 1 d . . .
H012 H 0.396879 0.806367 0.952978 0.038 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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
C009 Se01 Ti04 106.47(7) . .
C00D Se02 Ti04 107.03(7) . .
C006 Se03 Ti04 105.98(7) . .
Se01 Ti04 Se01 105.30(2) 2_656 .
Se02 Ti04 Se01 83.491(13) 2_656 2_656
Se02 Ti04 Se01 90.659(14) 2_656 .
Se02 Ti04 Se01 90.659(14) . 2_656
Se02 Ti04 Se01 83.490(12) . .
Se02 Ti04 Se02 170.37(3) 2_656 .
Se02 Ti04 Se03 81.212(12) 2_656 2_656
Se02 Ti04 Se03 106.105(14) . 2_656
Se02 Ti04 Se03 106.106(14) 2_656 .
Se02 Ti04 Se03 81.212(12) . .
Se03 Ti04 Se01 159.975(12) 2_656 2_656
Se03 Ti04 Se01 159.973(12) . .
Se03 Ti04 Se01 87.772(10) 2_656 .
Se03 Ti04 Se01 87.774(10) . 2_656
Se03 Ti04 Se03 84.15(2) . 2_656
C007 P005 C00C 108.93(10) . .
C007 P005 C00G 110.07(10) . .
C007 P005 C00L 110.63(10) . .
C00C P005 C00G 110.47(10) . .
C00C P005 C00L 107.11(10) . .
C00G P005 C00L 109.58(10) . .
C006 C006 Se03 121.35(7) 2_656 .
C006 C006 C00R 119.29(14) 2_656 .
C00R C006 Se03 119.18(18) . .
C008 C007 P005 120.61(16) . .
C008 C007 C00B 119.98(19) . .
C00B C007 P005 119.28(16) . .
C007 C008 H008 120.2 . .
C00K C008 C007 119.7(2) . .
C00K C008 H008 120.2 . .
C00D C009 Se01 120.58(16) . .
C00D C009 C00N 119.32(19) . .
C00N C009 Se01 120.08(16) . .
C00C C00A H00A 120.2 . .
C00H C00A H00A 120.2 . .
C00H C00A C00C 119.5(2) . .
C007 C00B H00B 120.2 . .
C00M C00B C007 119.7(2) . .
C00M C00B H00B 120.2 . .
C00A C00C P005 121.40(16) . .
C00A C00C C00T 119.97(19) . .
C00T C00C P005 118.61(16) . .
C009 C00D Se02 121.94(15) . .
C00P C00D Se02 118.75(16) . .
C00P C00D C009 119.19(19) . .
C00F C00E H00E 120.1 . .
C00F C00E C00G 119.8(2) . .
C00G C00E H00E 120.1 . .
C00E C00F H00F 120.0 . .
C00E C00F C00J 120.0(2) . .
C00J C00F H00F 120.0 . .
C00E C00G P005 119.62(16) . .
C00I C00G P005 120.48(16) . .
C00I C00G C00E 119.84(19) . .
C00A C00H H00H 119.9 . .
C00S C00H C00A 120.2(2) . .
C00S C00H H00H 119.9 . .
C00G C00I H00I 120.0 . .
C00V C00I C00G 120.0(2) . .
C00V C00I H00I 120.0 . .
C00F C00J H00J 119.7 . .
C00V C00J C00F 120.6(2) . .
C00V C00J H00J 119.7 . .
C008 C00K H00K 119.9 . .
C00U C00K C008 120.1(2) . .
C00U C00K H00K 119.9 . .
C00Q C00L P005 121.06(17) . .
C00Q C00L C00Z 119.8(2) . .
C00Z C00L P005 119.15(17) . .
C00B C00M H00M 120.0 . .
C00B C00M C00U 120.1(2) . .
C00U C00M H00M 120.0 . .
C009 C00N H00N 119.6 . .
C00O C00N C009 120.8(2) . .
C00O C00N H00N 119.6 . .
C00N C00O H00O 120.2 . .
C00N C00O C00W 119.7(2) . .
C00W C00O H00O 120.2 . .
C00D C00P H00P 119.3 . .
C00W C00P C00D 121.3(2) . .
C00W C00P H00P 119.3 . .
C00L C00Q H00Q 120.2 . .
C010 C00Q C00L 119.6(2) . .
C010 C00Q H00Q 120.2 . .
C006 C00R H00R 119.7 . .
C00Y C00R C006 120.7(2) . .
C00Y C00R H00R 119.7 . .
C00H C00S H00S 119.8 . .
C00H C00S C00X 120.5(2) . .
C00X C00S H00S 119.8 . .
C00C C00T H00T 119.9 . .
C00X C00T C00C 120.1(2) . .
C00X C00T H00T 119.9 . .
C00K C00U C00M 120.5(2) . .
C00K C00U H00U 119.8 . .
C00M C00U H00U 119.8 . .
C00I C00V H00V 120.1 . .
C00J C00V C00I 119.8(2) . .
C00J C00V H00V 120.1 . .
C00O C00W H00W 120.2 . .
C00P C00W C00O 119.7(2) . .
C00P C00W H00W 120.2 . .
C00S C00X H00X 120.2 . .
C00T C00X C00S 119.7(2) . .
C00T C00X H00X 120.2 . .
C00R C00Y H00Y 120.0 . .
C00Y C00Y C00R 119.99(15) 2_656 .
C00Y C00Y H00Y 120.0 2_656 .
C00L C00Z H00Z 120.1 . .
C012 C00Z C00L 119.8(2) . .
C012 C00Z H00Z 120.1 . .
C00Q C010 H010 119.7 . .
C00Q C010 C011 120.5(2) . .
C011 C010 H010 119.7 . .
C010 C011 H011 120.1 . .
C012 C011 C010 119.8(2) . .
C012 C011 H011 120.1 . .
C00Z C012 C011 120.4(2) . .
C00Z C012 H012 119.8 . .
C011 C012 H012 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se01 Ti04 2.5526(4) .
Se01 C009 1.912(2) .
Se02 Ti04 2.5256(5) .
Se02 C00D 1.902(2) .
Se03 Ti04 2.5432(5) .
Se03 C006 1.907(2) .
P005 C007 1.793(2) .
P005 C00C 1.794(2) .
P005 C00G 1.799(2) .
P005 C00L 1.801(2) .
C006 C006 1.402(5) 2_656
C006 C00R 1.402(3) .
C007 C008 1.395(3) .
C007 C00B 1.405(3) .
C008 H008 0.9500 .
C008 C00K 1.388(3) .
C009 C00D 1.399(3) .
C009 C00N 1.401(3) .
C00A H00A 0.9500 .
C00A C00C 1.394(3) .
C00A C00H 1.388(3) .
C00B H00B 0.9500 .
C00B C00M 1.383(3) .
C00C C00T 1.399(3) .
C00D C00P 1.398(3) .
C00E H00E 0.9500 .
C00E C00F 1.386(3) .
C00E C00G 1.403(3) .
C00F H00F 0.9500 .
C00F C00J 1.390(3) .
C00G C00I 1.394(3) .
C00H H00H 0.9500 .
C00H C00S 1.385(3) .
C00I H00I 0.9500 .
C00I C00V 1.393(3) .
C00J H00J 0.9500 .
C00J C00V 1.385(3) .
C00K H00K 0.9500 .
C00K C00U 1.385(3) .
C00L C00Q 1.395(3) .
C00L C00Z 1.398(3) .
C00M H00M 0.9500 .
C00M C00U 1.389(3) .
C00N H00N 0.9500 .
C00N C00O 1.387(3) .
C00O H00O 0.9500 .
C00O C00W 1.398(3) .
C00P H00P 0.9500 .
C00P C00W 1.377(3) .
C00Q H00Q 0.9500 .
C00Q C010 1.385(3) .
C00R H00R 0.9500 .
C00R C00Y 1.388(4) .
C00S H00S 0.9500 .
C00S C00X 1.390(3) .
C00T H00T 0.9500 .
C00T C00X 1.381(3) .
C00U H00U 0.9500 .
C00V H00V 0.9500 .
C00W H00W 0.9500 .
C00X H00X 0.9500 .
C00Y C00Y 1.387(6) 2_656
C00Y H00Y 0.9500 .
C00Z H00Z 0.9500 .
C00Z C012 1.383(3) .
C010 H010 0.9500 .
C010 C011 1.387(4) .
C011 H011 0.9500 .
C011 C012 1.383(4) .
C012 H012 0.9500 .
