#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:08:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179777 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/73/7007340.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_7007340
loop_
_publ_author_name
'Shi, Weifeng'
'Shafaei-Fallah, Maryam'
'Anson, Christopher E.'
'Rothenberger, Alexander'
_publ_section_title
;
 Metal thiophosphonates and related compounds: an emerging area of
 supramolecular coordination chemistry.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3257
_journal_page_last               3262
_journal_paper_doi               10.1039/b603764j
_journal_year                    2006
_chemical_formula_sum            'C44 H64 Cd2 O8 P4 S8'
_chemical_formula_weight         1326.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.356(6)
_cell_angle_beta                 65.181(5)
_cell_angle_gamma                77.253(6)
_cell_formula_units_Z            1
_cell_length_a                   11.3883(9)
_cell_length_b                   11.8699(9)
_cell_length_c                   12.2242(9)
_cell_measurement_reflns_used    10398
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      56.37
_cell_measurement_theta_min      3.47
_cell_volume                     1433.3(2)
_computing_cell_refinement       'stoe winexpose'
_computing_data_collection       'stoe winexpose'
_computing_data_reduction        'stoe winexpose'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'stoe ipds 2'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12818
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.8902
_exptl_absorpt_correction_T_min  0.7967
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'stoe x-shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                5479
_reflns_number_total             6527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603764j.txt
_cod_data_source_block           7
_cod_original_cell_volume        1433.30(19)
_cod_database_code               7007340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.645117(15) 0.401939(15) 0.396260(18) 0.02355(6) Uani 1 1 d . . .
P1 P 0.60771(5) 0.72021(5) 0.37097(6) 0.02078(12) Uani 1 1 d . . .
P2 P 0.92598(5) 0.27556(5) 0.29142(6) 0.02048(12) Uani 1 1 d . . .
S1 S 0.52649(5) 0.60116(5) 0.33943(6) 0.02175(12) Uani 1 1 d . . .
S2 S 0.52577(6) 0.73645(6) 0.54724(6) 0.02648(13) Uani 1 1 d . . .
S3 S 0.82352(6) 0.34288(6) 0.18513(6) 0.02697(13) Uani 1 1 d . . .
S4 S 0.84322(6) 0.33568(6) 0.45024(6) 0.02816(14) Uani 1 1 d . . .
O1 O 0.60316(16) 0.84043(15) 0.27671(18) 0.0268(4) Uani 1 1 d . A .
O2 O 1.18354(17) 0.6093(2) 0.18342(19) 0.0350(5) Uani 1 1 d . . .
O3 O 0.93386(18) 0.13682(16) 0.33780(19) 0.0299(4) Uani 1 1 d . . .
O4 O 1.48103(17) 0.36484(19) 0.02965(19) 0.0336(4) Uani 1 1 d . . .
C1 C 0.4964(3) 0.9220(2) 0.2471(3) 0.0350(6) Uani 1 1 d D . .
C2 C 0.5562(7) 1.0352(6) 0.1833(7) 0.0464(7) Uiso 0.50 1 d PD A 1
H2A H 0.6221 1.0269 0.1017 0.070 Uiso 0.50 1 calc PR A 1
H2B H 0.5972 1.0527 0.2321 0.070 Uiso 0.50 1 calc PR A 1
H2C H 0.4881 1.0996 0.1747 0.070 Uiso 0.50 1 calc PR A 1
C2A C 0.5653(7) 1.0156(7) 0.1455(7) 0.0464(7) Uiso 0.50 1 d PD A 2
H2AA H 0.6221 0.9815 0.0732 0.070 Uiso 0.50 1 calc PR A 2
H2AB H 0.6180 1.0492 0.1718 0.070 Uiso 0.50 1 calc PR A 2
H2AC H 0.5012 1.0778 0.1245 0.070 Uiso 0.50 1 calc PR A 2
C3 C 0.3749(7) 0.9340(6) 0.3560(7) 0.0464(7) Uiso 0.50 1 d PD A 1
H3A H 0.3159 0.8810 0.3634 0.070 Uiso 0.50 1 calc PR A 1
H3B H 0.3329 1.0156 0.3470 0.070 Uiso 0.50 1 calc PR A 1
H3C H 0.3951 0.9134 0.4300 0.070 Uiso 0.50 1 calc PR A 1
C3A C 0.4034(7) 0.9739(6) 0.3653(6) 0.0464(7) Uiso 0.50 1 d PD A 2
H3AA H 0.4559 0.9986 0.3989 0.070 Uiso 0.50 1 calc PR A 2
H3AC H 0.3513 0.9133 0.4273 0.070 Uiso 0.50 1 calc PR A 2
H3AD H 0.3453 1.0419 0.3431 0.070 Uiso 0.50 1 calc PR A 2
C4 C 0.4757(7) 0.8698(6) 0.1528(7) 0.0464(7) Uiso 0.50 1 d PD A 1
H4A H 0.5606 0.8470 0.0910 0.070 Uiso 0.50 1 calc PR A 1
H4B H 0.4243 0.9293 0.1122 0.070 Uiso 0.50 1 calc PR A 1
H4C H 0.4293 0.8004 0.1961 0.070 Uiso 0.50 1 calc PR A 1
C4A C 0.4164(7) 0.8645(6) 0.2139(7) 0.0464(7) Uiso 0.50 1 d PD A 2
H4AA H 0.4718 0.8313 0.1407 0.070 Uiso 0.50 1 calc PR A 2
H4AB H 0.3475 0.9229 0.1966 0.070 Uiso 0.50 1 calc PR A 2
H4AC H 0.3769 0.8013 0.2825 0.070 Uiso 0.50 1 calc PR A 2
C5 C 0.7807(2) 0.6827(2) 0.3223(2) 0.0216(5) Uani 1 1 d . . .
C6 C 0.8446(2) 0.6565(2) 0.4027(2) 0.0236(5) Uani 1 1 d . . .
H6A H 0.7954 0.6565 0.4876 0.028 Uiso 1 1 calc R . .
C7 C 0.9799(2) 0.6303(2) 0.3607(2) 0.0251(5) Uani 1 1 d . . .
H7A H 1.0227 0.6121 0.4165 0.030 Uiso 1 1 calc R . .
C8 C 1.0515(2) 0.6309(2) 0.2365(3) 0.0259(5) Uani 1 1 d . . .
C9 C 0.9877(3) 0.6551(3) 0.1553(3) 0.0391(7) Uani 1 1 d . . .
H9A H 1.0366 0.6536 0.0707 0.047 Uiso 1 1 calc R . .
C10 C 0.8534(2) 0.6814(3) 0.1981(3) 0.0344(6) Uani 1 1 d . . .
H10A H 0.8105 0.6985 0.1425 0.041 Uiso 1 1 calc R . .
C11 C 1.2561(2) 0.5942(3) 0.2580(3) 0.0320(6) Uani 1 1 d . . .
H11A H 1.3494 0.5795 0.2083 0.048 Uiso 1 1 calc R . .
H11B H 1.2299 0.5270 0.3264 0.048 Uiso 1 1 calc R . .
H11C H 1.2391 0.6657 0.2905 0.048 Uiso 1 1 calc R . .
C12 C 0.9657(3) 0.0398(3) 0.2713(3) 0.0391(7) Uani 1 1 d . . .
C13 C 1.0169(5) -0.0633(3) 0.3518(5) 0.0664(12) Uani 1 1 d . . .
H13A H 0.9481 -0.0800 0.4338 0.100 Uiso 1 1 calc R . .
H13B H 1.0921 -0.0431 0.3586 0.100 Uiso 1 1 calc R . .
H13C H 1.0432 -0.1331 0.3147 0.100 Uiso 1 1 calc R . .
C14 C 0.8411(4) 0.0187(4) 0.2692(5) 0.0615(11) Uani 1 1 d . . .
H14A H 0.8112 0.0864 0.2165 0.092 Uiso 1 1 calc R . .
H14B H 0.7743 0.0088 0.3529 0.092 Uiso 1 1 calc R . .
H14C H 0.8566 -0.0526 0.2369 0.092 Uiso 1 1 calc R . .
C15 C 1.0701(4) 0.0676(3) 0.1429(4) 0.0550(10) Uani 1 1 d . . .
H15A H 1.0352 0.1340 0.0927 0.082 Uiso 1 1 calc R . .
H15B H 1.0965 -0.0016 0.1049 0.082 Uiso 1 1 calc R . .
H15C H 1.1458 0.0885 0.1483 0.082 Uiso 1 1 calc R . .
C16 C 1.0923(2) 0.3085(2) 0.2131(2) 0.0213(5) Uani 1 1 d . . .
C17 C 1.1734(2) 0.2776(2) 0.2788(2) 0.0255(5) Uani 1 1 d . . .
H17A H 1.1393 0.2430 0.3639 0.031 Uiso 1 1 calc R . .
C18 C 1.3038(2) 0.2968(2) 0.2211(3) 0.0256(5) Uani 1 1 d . . .
H18A H 1.3579 0.2771 0.2670 0.031 Uiso 1 1 calc R . .
C19 C 1.3544(2) 0.3450(2) 0.0959(2) 0.0244(5) Uani 1 1 d . . .
C20 C 1.2736(2) 0.3766(2) 0.0301(3) 0.0276(5) Uani 1 1 d . . .
H20A H 1.3082 0.4095 -0.0554 0.033 Uiso 1 1 calc R . .
C21 C 1.1426(2) 0.3605(2) 0.0888(2) 0.0255(5) Uani 1 1 d . . .
H21A H 1.0873 0.3849 0.0440 0.031 Uiso 1 1 calc R . .
C22 C 1.5631(2) 0.3526(3) 0.0960(3) 0.0325(6) Uani 1 1 d . . .
H22A H 1.6510 0.3692 0.0377 0.049 Uiso 1 1 calc R . .
H22B H 1.5673 0.2720 0.1437 0.049 Uiso 1 1 calc R . .
H22C H 1.5271 0.4083 0.1519 0.049 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
S4 Cd1 S1 134.00(2) . . ?
S4 Cd1 S2 122.13(2) . 2_666 ?
S1 Cd1 S2 101.85(2) . 2_666 ?
S4 Cd1 S3 79.16(2) . . ?
S1 Cd1 S3 106.97(2) . . ?
S2 Cd1 S3 100.91(2) 2_666 . ?
S4 Cd1 S1 90.77(2) . 2_666 ?
S1 Cd1 S1 89.21(2) . 2_666 ?
S2 Cd1 S1 73.578(19) 2_666 2_666 ?
S3 Cd1 S1 163.75(2) . 2_666 ?
O1 P1 C5 99.30(10) . . ?
O1 P1 S2 113.90(8) . . ?
C5 P1 S2 111.36(9) . . ?
O1 P1 S1 109.04(8) . . ?
C5 P1 S1 110.85(8) . . ?
S2 P1 S1 111.75(4) . . ?
O3 P2 C16 106.18(10) . . ?
O3 P2 S3 115.12(8) . . ?
C16 P2 S3 111.60(9) . . ?
O3 P2 S4 102.74(8) . . ?
C16 P2 S4 109.30(8) . . ?
S3 P2 S4 111.38(4) . . ?
P1 S1 Cd1 105.48(3) . . ?
P1 S1 Cd1 81.19(3) . 2_666 ?
Cd1 S1 Cd1 90.79(2) . 2_666 ?
P1 S2 Cd1 93.27(3) . 2_666 ?
P2 S3 Cd1 81.36(3) . . ?
P2 S4 Cd1 85.43(3) . . ?
C1 O1 P1 133.77(16) . . ?
C8 O2 C11 118.1(2) . . ?
C12 O3 P2 131.4(2) . . ?
C19 O4 C22 117.9(2) . . ?
O1 C1 C4A 113.8(3) . . ?
O1 C1 C3 113.4(4) . . ?
C4A C1 C3 82.9(4) . . ?
O1 C1 C2A 103.7(4) . . ?
C4A C1 C2A 113.0(5) . . ?
C3 C1 C2A 129.1(5) . . ?
O1 C1 C2 102.9(4) . . ?
C4A C1 C2 129.3(5) . . ?
C3 C1 C2 113.7(4) . . ?
C2A C1 C2 20.6(4) . . ?
O1 C1 C4 105.0(3) . . ?
C4A C1 C4 29.0(3) . . ?
C3 C1 C4 111.4(4) . . ?
C2A C1 C4 90.0(4) . . ?
C2 C1 C4 109.8(4) . . ?
O1 C1 C3A 107.6(4) . . ?
C4A C1 C3A 107.7(4) . . ?
C3 C1 C3A 25.7(3) . . ?
C2A C1 C3A 110.9(4) . . ?
C2 C1 C3A 92.1(4) . . ?
C4 C1 C3A 135.0(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3A H3AA 109.5 . . ?
C1 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
C1 C3A H3AD 109.5 . . ?
H3AA C3A H3AD 109.5 . . ?
H3AC C3A H3AD 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C4A H4AA 109.5 . . ?
C1 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C1 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6 C5 C10 119.2(2) . . ?
C6 C5 P1 122.72(19) . . ?
C10 C5 P1 118.10(19) . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
O2 C8 C7 125.2(2) . . ?
O2 C8 C9 114.8(2) . . ?
C7 C8 C9 120.0(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C5 120.4(3) . . ?
C9 C10 H10A 119.8 . . ?
C5 C10 H10A 119.8 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C14 107.7(3) . . ?
O3 C12 C15 111.4(2) . . ?
C14 C12 C15 112.4(3) . . ?
O3 C12 C13 102.5(3) . . ?
C14 C12 C13 111.6(3) . . ?
C15 C12 C13 110.8(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.3(2) . . ?
C17 C16 P2 118.73(19) . . ?
C21 C16 P2 121.96(19) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
O4 C19 C20 115.7(2) . . ?
O4 C19 C18 124.5(2) . . ?
C20 C19 C18 119.9(2) . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 C16 120.0(2) . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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
Cd1 S4 2.5160(7) . ?
Cd1 S1 2.5282(6) . ?
Cd1 S2 2.5756(6) 2_666 ?
Cd1 S3 2.6881(7) . ?
Cd1 S1 2.9877(7) 2_666 ?
P1 O1 1.5804(19) . ?
P1 C5 1.790(2) . ?
P1 S2 2.0018(9) . ?
P1 S1 2.0424(8) . ?
P2 O3 1.5860(19) . ?
P2 C16 1.805(2) . ?
P2 S3 1.9973(9) . ?
P2 S4 2.0202(9) . ?
S1 Cd1 2.9877(7) 2_666 ?
S2 Cd1 2.5756(6) 2_666 ?
O1 C1 1.486(3) . ?
O2 C8 1.360(3) . ?
O2 C11 1.423(3) . ?
O3 C12 1.481(3) . ?
O4 C19 1.363(3) . ?
O4 C22 1.437(3) . ?
C1 C4A 1.482(7) . ?
C1 C3 1.476(7) . ?
C1 C2A 1.488(7) . ?
C1 C2 1.506(7) . ?
C1 C4 1.564(7) . ?
C1 C3A 1.580(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AC 0.9800 . ?
C3A H3AD 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5 C6 1.388(4) . ?
C5 C10 1.394(4) . ?
C6 C7 1.395(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.388(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(4) . ?
C9 C10 1.385(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.506(4) . ?
C12 C15 1.521(5) . ?
C12 C13 1.524(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.396(3) . ?
C16 C21 1.392(4) . ?
C17 C18 1.392(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.393(4) . ?
C20 C21 1.390(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
