#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178824 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/78/4107835.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_4107835
loop_
_publ_author_name
'Torahiko Yamaguchi'
'Yohsuke Yamamoto'
'Daisuke Kinoshita'
'Kin-ya Akiba'
'Yun Zhang'
'Christopher A. Reed'
'Daisuke Hashizume'
'Fujiko Iwasaki'
_publ_section_title
;
 Synthesis and Structure of a Hexacoordinate Carbon Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6894
_journal_page_last               6895
_journal_paper_doi               10.1021/ja710423d
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety
'C33 H30 O4 S2, C H6 B11 Cl6, C H5.9425 B11 Cl6.0575, 2(C H2 Cl2)'
_chemical_formula_sum            'C37 H45.9425 B22 Cl16.0575 O4 S2'
_chemical_formula_weight         1425.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.170(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.755(1)
_cell_length_b                   17.603(1)
_cell_length_c                   26.404(1)
_cell_measurement_reflns_used    536127
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.12
_cell_measurement_theta_min      0.65
_cell_volume                     6225.0(6)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       EXPRESS
_computing_data_reduction        SCALEPACK
_computing_molecular_graphics    XD2006
_computing_publication_material  XD2006
_computing_structure_refinement  XD2006
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'MacScience DIP-Labo'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'SPring-8 BL04B2 beamline'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.3282
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            127885
_diffrn_reflns_theta_full        19.12
_diffrn_reflns_theta_max         15.22
_diffrn_reflns_theta_min         0.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.8766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       plate
_exptl_crystal_F_000             2859.6
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.13
_refine_diff_density_rms         0.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.8974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1974
_refine_ls_number_reflns         20016
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.01053
_refine_ls_shift/su_mean         0.00023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s²(Fo²) + (0.01 P)² + P]
where P = (Fo² + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                20016
_reflns_number_total             26534
_reflns_threshold_expression     I>1.5σ(I)
_cod_data_source_file            ja710423d-file003.cif
_cod_data_source_block           dication
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4107835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'1/2-x, 1/2+y, 1/2-z'
'-x, -y, -z'
'1/2+x, 1/2-y, 1/2+z'
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
Cl1A B1A Z Cl1A B2A y
Cl2A B2A Z Cl2A B3A y
Cl3A B3A Z Cl3A B4A y
Cl4A B4A Z Cl4A B5A y
Cl5A B5A Z Cl5A B6A y
Cl6A B6A Z Cl6A B7A y
Cl1B B1B Z Cl1B B2B y
Cl2B B2B Z Cl2B B3B y
Cl3B B3B Z Cl3B B4B y
Cl4B B4B Z Cl4B B5B y
Cl5B B5B Z Cl5B B6B y
Cl6B B6B Z Cl6B B7B y
Cl7B B9B Z Cl7B C1B y
Cl1 C41 Z Cl1 Cl2 y
Cl2 C41 Z Cl2 Cl1 y
Cl3 C42 Z Cl3 Cl4 y
Cl4 C42 Z Cl4 Cl3 y
S2 C22 Z S2 C23 y
S1 C6 Z S1 C5 y
O3 C17 Z O3 C31 y
O4 C17 Z O4 C32 y
O2 C17 Z O2 C15 y
O1 C17 Z O1 C14 y
C18 C19 Z C18 C30 y
C19 C20 Z C19 C18 y
C20 C21 Z C20 C19 y
C21 C22 Z C21 C20 y
C24 C25 Z C24 C23 y
C25 C26 Z C25 C24 y
C26 C27 Z C26 C25 y
C27 C28 Z C27 C26 y
C29 C17 Z C29 C28 y
C22 S2 Z C22 C21 y
C23 C24 Z C23 S2 y
C28 C29 Z C28 C27 y
C30 C18 Z C30 C29 y
C31 O3 Z C31 C17 y
C32 O4 Z C32 C17 y
C33 S2 Z C33 C17 y
C17 C29 Z C17 O1 y
C10 C9 Z C10 C11 y
C9 C8 Z C9 C10 y
C8 C7 Z C8 C9 y
C7 C6 Z C7 C8 y
C4 C3 Z C4 C5 y
C3 C2 Z C3 C4 y
C2 C1 Z C2 C3 y
C1 C13 Z C1 C2 y
C12 C17 Z C12 C13 y
C6 S1 Z C6 C7 y
C5 C4 Z C5 S1 y
C13 C12 Z C13 C1 y
C11 C10 Z C11 C12 y
C15 O2 Z C15 C17 y
C14 O1 Z C14 C17 y
C16 S1 Z C16 C17 y
C1A B7A Z C1A B9A y
C1B B7B Z C1B B9B y
C41 Cl1 Z C41 Cl2 y
C42 Cl3 Z C42 Cl4 y
B1A B2A Z B1A B4A y
B2A B3A Z B2A B6A y
B3A B1A Z B3A B8A y
B4A B5A Z B4A B9A y
B5A B4A Z B5A B11A y
B6A B7A Z B6A B10A y
B7A B6A Z B7A B8A y
B8A B7A Z B8A B9A y
B9A B8A Z B9A B10A y
B10A B9A Z B10A B11A y
B11A B7A Z B11A B10A y
B1B B2B Z B1B B4B y
B2B B3B Z B2B B6B y
B3B B1B Z B3B B8B y
B4B B5B Z B4B B9B y
B5B B4B Z B5B B11B y
B6B B7B Z B6B B10B y
B7B B6B Z B7B B8B y
B8B B7B Z B8B B9B y
B9B B8B Z B9B B10B y
B10B B9B Z B10B B11B y
B11B B7B Z B11B B10B y
H19 C19 Z H19 C20 y
H20 C20 Z H20 C21 y
H21 C21 Z H21 C22 y
H24 C24 Z H24 C25 y
H25 C25 Z H25 C26 y
H26 C26 Z H26 C27 y
H31A C31 Z H31A O3 y
H31B C31 Z H31B O3 y
H31C C31 Z H31C O3 y
H32A C32 Z H32A O4 y
H32B C32 Z H32B O4 y
H32C C32 Z H32C O4 y
H33A C33 Z H33A S2 y
H33B C33 Z H33B S2 y
H33C C33 Z H33C S2 y
H9 C9 Z H9 C8 y
H8 C8 Z H8 C7 y
H7 C7 Z H7 C6 y
H4 C4 Z H4 C3 y
H3 C3 Z H3 C2 y
H2 C2 Z H2 C1 y
H15A C15 Z H15A O2 y
H15B C15 Z H15B O2 y
H15C C15 Z H15C O2 y
H14A C14 Z H14A O1 y
H14B C14 Z H14B O1 y
H14C C14 Z H14C O1 y
H16A C16 Z H16A S1 y
H16B C16 Z H16B S1 y
H16C C16 Z H16C S1 y
H11 C1A Z H11 B7A y
H71 B7A Z H71 C1A y
H81 B8A Z H81 C1A y
H91 B9A Z H91 C1A y
H101 B10A Z H101 B5A y
H111 B11A Z H111 B5A y
H12 C1B Z H12 B7B y
H72 B7B Z H72 C1B y
H82 B8B Z H82 C1B y
H92 B9B Z H92 C1B y
H102 B10B Z H102 B5B y
H112 B11B Z H112 B5B y
H41A C41 Z H41A Cl1 y
H41B C41 Z H41B Cl1 y
H42A C42 Z H42A Cl2 y
H42B C42 Z H42B Cl3 y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
Cl1A 7.173(19) 0 -0.008(15) 0.028(15) 0.063(15) -0.058(19) 0.012(18) -0.017(18)
-0.032(19) 0.004(19) 0.123(13) 0.015(12) -0.010(12) 0.004(12) 0.023(12)
0.022(12) -0.004(12) 0.041(18) 0.014(17) -0.012(17) -0.037(17) 0.004(18)
-0.009(18) 0.038(18) -0.002(17) 0.010(17) 1.03845 1.199916 1.199916 1.199916
1.199916 1.199916 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl2A 7.1733 0 -0.0077 0.0284 0.0626 -0.0583 0.0115 -0.0174 -0.0317 0.004 0.1225
0.0145 -0.0099 0.0036 0.0229 0.0222 -0.0038 0.0412 0.0144 -0.0121 -0.0369
0.0043 -0.0094 0.0382 -0.002 0.0096 1.03845 1.199916 1.199916 1.199916 1.199916
1.199916 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl3A 7.1733 0 -0.0077 0.0284 0.0626 -0.0583 0.0115 -0.0174 -0.0317 0.004 0.1225
0.0145 -0.0099 0.0036 0.0229 0.0222 -0.0038 0.0412 0.0144 -0.0121 -0.0369
0.0043 -0.0094 0.0382 -0.002 0.0096 1.03845 1.199916 1.199916 1.199916 1.199916
1.199916 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl4A 7.1733 0 -0.0077 0.0284 0.0626 -0.0583 0.0115 -0.0174 -0.0317 0.004 0.1225
0.0145 -0.0099 0.0036 0.0229 0.0222 -0.0038 0.0412 0.0144 -0.0121 -0.0369
0.0043 -0.0094 0.0382 -0.002 0.0096 1.03845 1.199916 1.199916 1.199916 1.199916
1.199916 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl5A 7.1733 0 -0.0077 0.0284 0.0626 -0.0583 0.0115 -0.0174 -0.0317 0.004 0.1225
0.0145 -0.0099 0.0036 0.0229 0.0222 -0.0038 0.0412 0.0144 -0.0121 -0.0369
0.0043 -0.0094 0.0382 -0.002 0.0096 1.03845 1.199916 1.199916 1.199916 1.199916
1.199916 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl6A 7.1733 0 -0.0077 0.0284 0.0626 -0.0583 0.0115 -0.0174 -0.0317 0.004 0.1225
0.0145 -0.0099 0.0036 0.0229 0.0222 -0.0038 0.0412 0.0144 -0.0121 -0.0369
0.0043 -0.0094 0.0382 -0.002 0.0096 1.03845 1.199916 1.199916 1.199916 1.199916
1.199916 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl1B 6.931(19) 0 -0.06(2) 0.06(2) 0.008(18) -0.08(2) 0.05(2) 0.03(2) -0.01(2)
-0.04(3) 0.096(15) -0.004(14) -0.017(15) -0.005(15) -0.029(15) 0.000(15)
0.008(15) 0.04(2) -0.01(2) 0.02(2) 0.00(2) -0.06(2) -0.03(2) -0.03(2) 0.04(2)
-0.02(2) 1.03845 1.199916 1.199916 1.199916 1.199916 1.199916 4 4.2587714285714
4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714
Cl2B 6.9307 0 -0.0562 0.0598 0.0083 -0.0791 0.0478 0.0262 -0.0104 -0.0351
0.0964 -0.004 -0.017 -0.0047 -0.0289 0.0004 0.0082 0.0377 -0.0074 0.0163 0.002
-0.0647 -0.0335 -0.0294 0.0404 -0.0184 1.03845 1.199916 1.199916 1.199916
1.199916 1.199916 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl3B 6.9307 0 -0.0562 0.0598 0.0083 -0.0791 0.0478 0.0262 -0.0104 -0.0351
0.0964 -0.004 -0.017 -0.0047 -0.0289 0.0004 0.0082 0.0377 -0.0074 0.0163 0.002
-0.0647 -0.0335 -0.0294 0.0404 -0.0184 1.03845 1.199916 1.199916 1.199916
1.199916 1.199916 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl4B 6.9307 0 -0.0562 0.0598 0.0083 -0.0791 0.0478 0.0262 -0.0104 -0.0351
0.0964 -0.004 -0.017 -0.0047 -0.0289 0.0004 0.0082 0.0377 -0.0074 0.0163 0.002
-0.0647 -0.0335 -0.0294 0.0404 -0.0184 1.03845 1.199916 1.199916 1.199916
1.199916 1.199916 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl5B 6.9307 0 -0.0562 0.0598 0.0083 -0.0791 0.0478 0.0262 -0.0104 -0.0351
0.0964 -0.004 -0.017 -0.0047 -0.0289 0.0004 0.0082 0.0377 -0.0074 0.0163 0.002
-0.0647 -0.0335 -0.0294 0.0404 -0.0184 1.03845 1.199916 1.199916 1.199916
1.199916 1.199916 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl6B 6.9307 0 -0.0562 0.0598 0.0083 -0.0791 0.0478 0.0262 -0.0104 -0.0351
0.0964 -0.004 -0.017 -0.0047 -0.0289 0.0004 0.0082 0.0377 -0.0074 0.0163 0.002
-0.0647 -0.0335 -0.0294 0.0404 -0.0184 1.03845 1.199916 1.199916 1.199916
1.199916 1.199916 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl7B 0.3975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.03845 1.199916
1.199916 1.199916 1.199916 1.199916 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714 4 4.2587714285714
Cl1 7.51(4) 0 -0.06(4) 0.08(4) 0.15(4) -0.09(4) 0.03(4) 0.07(4) 0.07(4) 0.08(4)
0.26(3) -0.17(3) 0.03(3) -0.08(3) -0.02(3) -0.10(3) 0.05(3) 0.14(4) -0.18(4)
0.01(4) 0.11(4) 0.06(4) 0.06(4) 0.05(4) -0.02(4) 0.12(4) 0.907304 0.959958
0.959958 0.959958 0.959958 0.959958 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714 4 4.2587714285714
Cl2 7.5064 0 -0.0564 0.0755 0.1492 -0.0878 0.0257 0.0737 0.069 0.0809 0.2646
-0.1722 0.0259 -0.0845 -0.0233 -0.0986 0.045 0.1434 -0.1767 0.0065 0.1132
0.0577 0.0604 0.0502 -0.0169 0.1242 0.907304 0.959958 0.959958 0.959958
0.959958 0.959958 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
Cl3 7.35(4) 0 -0.09(4) -0.17(3) 0.21(3) -0.12(4) -0.06(3) -0.21(3) 0.00(3)
0.04(3) 0.14(3) 0.05(3) -0.02(3) -0.02(3) 0.03(3) -0.08(3) 0.04(3) 0.12(4)
0.03(3) 0.04(3) -0.00(4) -0.08(4) 0.08(4) -0.01(4) -0.08(4) 0.17(4) 0.907304
0.959958 0.959958 0.959958 0.959958 0.959958 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714
Cl4 7.3526 0 -0.0905 -0.1682 0.2149 -0.1178 -0.0592 -0.2071 0.0009 0.0395
0.1361 0.049 -0.0172 -0.0165 0.0344 -0.0819 0.039 0.1182 0.028 0.0421 -0.0033
-0.077 0.0754 -0.0127 -0.0811 0.1743 0.907304 0.959958 0.959958 0.959958
0.959958 0.959958 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
S2 5.58(7) 0 -0.05(3) -0.15(3) 0.12(3) 0.01(3) -0.04(3) 0.07(3) 0.06(3) 0.09(3)
0.33(3) 0.16(3) 0.00(3) 0.06(2) 0.00(2) -0.05(2) -0.26(2) 0.13(3) -0.07(3)
0.03(3) 0.01(3) 0.01(3) -0.01(3) 0.00(3) 0.03(2) 0.03(3) 1.073879 1.009197
1.009197 1.009197 1.009197 1.009197 4 3.8512666666667 4 3.8512666666667 4
3.8512666666667 4 3.8512666666667 4 3.8512666666667
S1 5.33(7) 0 0.05(3) -0.05(3) -0.10(3) -0.00(3) -0.07(3) -0.02(3) 0.08(3)
-0.07(3) 0.11(3) 0.05(3) -0.01(3) 0.02(2) 0.02(2) -0.07(2) -0.14(2) 0.01(3)
-0.09(3) -0.00(3) 0.03(3) -0.07(3) 0.09(3) 0.05(3) 0.07(2) 0.04(3) 1.073879
1.009197 1.009197 1.009197 1.009197 1.009197 4 3.8512666666667 4
3.8512666666667 4 3.8512666666667 4 3.8512666666667 4 3.8512666666667
O3 6.29(5) 0 0.04(6) -0.05(7) 0.12(6) 0.02(6) 0.04(5) -0.02(6) 0.03(5) -0.00(5)
-0.06(5) -0.13(4) 0.11(4) 0.02(4) -0.02(5) -0.08(4) -0.02(4) 0 0 0 0 0 0 0 0 0
1.002183 0.587245 0.587245 0.587245 0.587245 0.587245 2 4.466 2 4.466 2 4.466 3
4.466 4 4.466
O4 6.21(5) 0 -0.11(5) 0.11(7) 0.03(6) 0.11(6) -0.04(5) -0.02(6) 0.18(5)
-0.02(6) -0.08(5) 0.16(4) 0.13(4) 0.03(5) 0.05(5) -0.04(5) -0.09(5) 0 0 0 0 0 0
0 0 0 1.002183 0.587245 0.587245 0.587245 0.587245 0.587245 2 4.466 2 4.466 2
4.466 3 4.466 4 4.466
O2 6.15(5) 0 -0.03(6) -0.04(7) 0.14(6) 0.05(5) 0.00(5) 0.06(6) 0.02(5) 0.05(5)
0.05(5) -0.05(4) 0.10(4) 0.04(4) 0.14(5) -0.15(4) -0.03(4) 0 0 0 0 0 0 0 0 0
1.002183 0.587245 0.587245 0.587245 0.587245 0.587245 2 4.466 2 4.466 2 4.466 3
4.466 4 4.466
O1 6.20(5) 0 -0.03(5) 0.01(7) 0.02(5) -0.04(6) -0.08(4) 0.05(6) 0.10(5)
-0.02(5) -0.10(5) 0.02(4) 0.08(4) -0.04(5) 0.09(4) -0.04(4) 0.09(4) 0 0 0 0 0 0
0 0 0 1.002183 0.587245 0.587245 0.587245 0.587245 0.587245 2 4.466 2 4.466 2
4.466 3 4.466 4 4.466
C18 3.99(10) 0 0.06(4) 0.05(7) 0.14(7) 0.10(6) -0.04(4) -0.14(6) -0.14(5)
-0.02(5) 0.26(5) 0.00(4) 0.06(8) 0.20(4) -0.02(5) 0.03(4) 0.01(4) 0 0 0 0 0 0 0
0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C19 4.00(9) 0 0.01(4) -0.01(5) -0.01(7) 0.16(6) 0.01(4) -0.07(6) -0.13(4)
0.01(4) 0.26(5) -0.03(4) -0.17(5) 0.11(4) -0.07(4) 0.06(3) 0.05(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C20 3.89(9) 0 0.05(4) 0.08(5) 0.04(7) -0.06(6) 0.06(5) 0.02(6) -0.23(4) 0.00(4)
0.22(5) -0.04(4) -0.08(6) 0.16(4) 0.05(4) 0.03(3) -0.01(4) 0 0 0 0 0 0 0 0 0
1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C21 4.21(9) 0 0.02(4) 0.08(6) 0.06(6) 0.11(6) -0.06(4) -0.11(5) -0.21(4)
0.03(4) 0.29(5) 0.00(4) -0.09(5) 0.25(4) 0.10(4) 0.06(4) 0.07(4) 0 0 0 0 0 0 0
0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C24 4.20(9) 0 -0.04(4) 0.10(5) 0.02(6) 0.14(6) -0.08(5) -0.05(5) -0.19(4)
0.12(4) 0.35(5) 0.03(4) -0.08(5) 0.23(4) 0.05(4) -0.04(4) -0.04(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C25 3.86(9) 0 0.05(5) 0.04(5) 0.08(7) 0.08(6) -0.02(5) 0.05(6) -0.15(5) 0.04(4)
0.24(5) 0.14(5) -0.09(5) 0.13(5) -0.06(4) 0.06(4) 0.04(4) 0 0 0 0 0 0 0 0 0
1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C26 4.02(9) 0 0.02(4) 0.11(6) 0.08(7) 0.06(6) 0.08(5) -0.07(5) -0.21(5)
-0.04(4) 0.25(5) -0.05(5) -0.02(5) 0.18(4) 0.00(4) -0.04(4) 0.07(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C27 4.17(10) 0 0.08(5) 0.02(7) 0.04(6) 0.12(6) 0.08(4) -0.05(6) -0.20(5)
0.08(5) 0.24(5) -0.01(4) -0.07(7) 0.29(4) 0.00(5) 0.08(4) 0.08(4) 0 0 0 0 0 0 0
0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C29 3.98(10) 0 -0.06(4) -0.03(6) 0.08(7) 0.12(6) 0.02(5) -0.02(6) -0.06(4)
-0.04(4) 0.21(5) -0.03(5) -0.07(7) 0.23(4) -0.01(5) -0.00(4) -0.03(4) 0 0 0 0 0
0 0 0 0 1.016518 0.818533 0.818533 0.818533 0.818533 0.818533 2 3.1762 2 3.1762
2 3.1762 3 3.1762 4 3.1762
C22 4.14(8) 0 -0.12(4) -0.10(6) -0.14(5) -0.03(5) -0.05(4) -0.07(6) -0.16(4)
-0.01(4) 0.04(4) 0.05(4) 0.01(6) 0.12(4) -0.01(4) 0.05(4) 0.06(4) 0 0 0 0 0 0 0
0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C23 4.12(8) 0 -0.06(4) 0.05(5) -0.12(6) 0.10(5) 0.10(4) 0.07(5) -0.16(4)
-0.00(4) 0.16(5) 0.04(4) -0.02(6) 0.19(4) 0.04(4) 0.02(4) -0.02(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C28 3.98(9) 0 0.02(4) -0.05(6) 0.05(6) 0.14(5) -0.01(4) 0.01(6) -0.16(4)
0.04(4) 0.23(4) 0.01(4) 0.03(6) 0.18(4) 0.02(4) -0.02(4) -0.02(4) 0 0 0 0 0 0 0
0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C30 4.06(9) 0 0.01(4) -0.00(6) 0.03(6) 0.10(6) -0.03(4) -0.03(6) -0.17(4)
0.06(4) 0.25(5) 0.05(4) -0.01(7) 0.16(4) 0.01(4) -0.01(4) -0.07(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C31 3.66(9) 0 0.02(4) -0.03(4) 0.02(6) -0.11(5) -0.05(5) 0.12(5) -0.04(4)
-0.02(4) 0.32(5) 0.09(4) -0.04(5) 0.08(4) -0.09(4) 0.17(4) 0.06(4) 0 0 0 0 0 0
0 0 0 0.98255 0.811929 0.811929 0.811929 0.811929 0.811929 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C32 3.59(8) 0 -0.11(4) 0.02(4) -0.12(6) -0.17(5) -0.05(5) 0.13(5) 0.12(4)
-0.09(4) 0.23(5) 0.03(4) -0.16(4) 0.05(4) 0.13(4) -0.27(4) 0.07(4) 0 0 0 0 0 0
0 0 0 0.98255 0.811929 0.811929 0.811929 0.811929 0.811929 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C33 3.94(7) 0 0.03(4) -0.01(4) 0.00(6) -0.18(6) 0.09(4) 0.03(4) 0.03(4)
-0.06(4) 0.27(6) 0.16(5) 0.15(5) 0.02(5) -0.00(5) 0.29(4) -0.21(5) 0 0 0 0 0 0
0 0 0 0.997492 0.635946 0.635946 0.635946 0.635946 0.635946 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C17 4.04(10) 0 -0.00(6) -0.00(5) -0.00(10) 0.33(5) 0.00(5) -0.05(5) -0.07(3)
-0.01(3) 0.05(6) 0.04(6) 0.02(5) -0.06(4) -0.05(4) -0.01(3) 0.04(3) 0 0 0 0 0 0
0 0 0 1.008775 0.823153 0.823153 0.823153 0.823153 0.823153 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C10 3.97(10) 0 0.02(4) 0.15(7) 0.03(6) 0.14(6) -0.03(4) -0.05(6) -0.22(5)
0.04(5) 0.24(5) -0.06(4) -0.04(7) 0.26(4) 0.03(5) 0.01(4) -0.02(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C9 4.04(9) 0 0.00(4) -0.00(5) -0.01(7) 0.08(6) -0.08(4) -0.05(6) -0.19(4)
-0.00(4) 0.23(5) 0.05(4) 0.00(5) 0.15(4) -0.01(4) 0.02(3) 0.00(4) 0 0 0 0 0 0 0
0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C8 4.09(9) 0 -0.03(4) 0.11(5) 0.09(7) 0.16(6) 0.02(5) -0.09(5) -0.28(4)
-0.04(4) 0.30(5) 0.02(4) -0.05(5) 0.16(4) 0.04(4) 0.01(3) -0.02(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C7 4.10(9) 0 0.01(4) -0.06(5) 0.11(6) 0.10(6) 0.03(4) -0.04(5) -0.21(4)
-0.10(4) 0.25(4) 0.04(4) -0.02(5) 0.16(4) -0.01(4) -0.02(4) 0.13(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C4 3.89(8) 0 -0.05(4) -0.02(5) 0.02(6) 0.17(6) -0.01(4) 0.02(5) -0.18(4)
-0.02(4) 0.23(4) -0.00(4) 0.03(5) 0.24(4) -0.02(4) -0.01(3) 0.01(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C3 4.00(9) 0 0.03(4) 0.02(5) 0.02(6) 0.24(6) 0.02(4) -0.04(5) -0.24(4) 0.07(4)
0.31(5) 0.04(4) -0.07(5) 0.26(4) -0.04(4) -0.08(3) 0.03(4) 0 0 0 0 0 0 0 0 0
1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C2 4.05(9) 0 0.04(4) -0.05(5) 0.06(6) 0.07(6) 0.02(4) -0.02(5) -0.24(4) 0.03(4)
0.26(5) 0.09(4) -0.05(5) 0.17(4) 0.01(4) -0.00(4) -0.02(4) 0 0 0 0 0 0 0 0 0
1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C1 3.99(9) 0 0.01(4) 0.16(7) -0.04(6) 0.16(6) 0.05(4) -0.01(6) -0.20(4)
-0.05(5) 0.30(5) 0.01(4) -0.09(7) 0.15(4) 0.02(5) 0.07(4) 0.03(4) 0 0 0 0 0 0 0
0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C12 4.14(10) 0 -0.01(4) 0.01(5) -0.00(7) 0.22(6) -0.04(5) 0.04(6) -0.13(4)
0.03(4) 0.29(5) -0.06(4) 0.00(6) 0.26(4) 0.02(5) 0.03(4) -0.04(4) 0 0 0 0 0 0 0
0 0 1.016518 0.818533 0.818533 0.818533 0.818533 0.818533 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C6 4.20(8) 0 0.04(4) 0.02(6) -0.01(5) 0.15(5) -0.02(3) -0.04(5) -0.10(4)
0.03(4) 0.28(4) -0.00(4) 0.04(5) 0.16(4) -0.05(4) -0.05(4) -0.06(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C5 4.30(8) 0 0.05(4) -0.02(5) 0.10(6) 0.09(5) 0.01(4) -0.04(5) -0.19(4) 0.05(4)
0.33(4) -0.06(4) 0.03(6) 0.23(4) 0.02(4) -0.03(4) -0.02(4) 0 0 0 0 0 0 0 0 0
1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C13 4.02(8) 0 0.04(4) -0.08(6) -0.03(5) 0.07(5) -0.01(4) -0.01(6) -0.23(4)
-0.02(4) 0.27(4) -0.03(4) 0.06(6) 0.26(4) -0.02(4) -0.02(4) 0.06(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C11 4.12(8) 0 0.01(4) -0.10(5) -0.08(6) 0.07(5) 0.05(4) 0.06(5) -0.18(4)
0.00(4) 0.18(5) 0.07(4) -0.05(6) 0.24(4) -0.02(4) -0.00(4) -0.02(4) 0 0 0 0 0 0
0 0 0 1.007991 0.848821 0.848821 0.848821 0.848821 0.848821 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C15 3.86(9) 0 -0.04(4) -0.27(5) 0.02(6) -0.17(5) -0.09(5) 0.16(5) -0.05(4)
0.02(4) 0.43(5) 0.11(5) -0.11(5) -0.07(4) -0.04(4) 0.81(3) -0.18(5) 0 0 0 0 0 0
0 0 0 0.98255 0.811929 0.811929 0.811929 0.811929 0.811929 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C14 3.90(8) 0 -0.05(4) 0.09(4) -0.06(6) -0.18(5) 0.02(5) 0.14(5) -0.09(4)
0.00(4) 0.40(4) -0.05(4) -0.13(4) -0.03(4) 0.03(4) 0.21(4) -0.46(4) 0 0 0 0 0 0
0 0 0 0.98255 0.811929 0.811929 0.811929 0.811929 0.811929 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C16 4.17(7) 0 0.03(4) 0.04(4) 0.09(5) -0.19(5) -0.00(4) -0.06(4) -0.11(4)
-0.06(4) 0.43(6) -0.03(5) 0.15(5) -0.05(5) 0.03(5) -0.22(4) -0.59(5) 0 0 0 0 0
0 0 0 0 0.997492 0.635946 0.635946 0.635946 0.635946 0.635946 2 3.1762 2 3.1762
2 3.1762 3 3.1762 4 3.1762
C1A 4.22(7) 0 0.04(7) 0.15(9) -0.01(6) -0.04(5) -0.00(5) 0.16(5) 0.10(5)
0.16(6) 0.45(6) 0.09(6) 0.03(5) 0.21(5) -0.54(6) 0.45(6) 0.02(5) 0 0 0 0 0 0 0
0 0 1.0114 0.586469 0.586469 0.586469 0.586469 0.586469 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C1B 4.24(7) 0 0.11(7) 0.45(9) 0.00(6) -0.00(5) -0.02(5) 0.04(5) 0.19(5)
-0.06(6) 0.29(6) 0.04(6) 0.13(5) 0.39(5) -0.27(6) 0.48(6) 0.07(5) 0 0 0 0 0 0 0
0 0 1.0114 0.586469 0.586469 0.586469 0.586469 0.586469 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C41 3.82(7) 0 -0.39(4) -0.37(7) -0.75(6) -0.36(6) 0.07(5) 0.17(6) 0.28(6)
-0.22(5) 0.74(7) -0.20(7) 0.26(6) -0.20(7) 0.38(6) 0.11(6) -0.16(6) 0 0 0 0 0 0
0 0 0 0.903229 0.441744 0.441744 0.441744 0.441744 0.441744 2 3.1762 2 3.1762 2
3.1762 3 3.1762 4 3.1762
C42 3.8154 0 -0.3885 -0.3719 -0.7481 -0.3624 0.0737 0.1696 0.2773 -0.223 0.7382
-0.2034 0.2555 -0.2009 0.3773 0.1118 -0.1587 0 0 0 0 0 0 0 0 0 0.903229
0.441744 0.441744 0.441744 0.441744 0.441744 2 3.1762 2 3.1762 2 3.1762 3
3.1762 4 3.1762
B1A 3.01(2) 0 0.005(16) 0.114(17) 0.057(16) 0.025(17) -0.037(15) -0.038(15)
-0.046(18) 0.015(16) 0.22(2) -0.001(18) -0.07(2) 0.215(19) 0.09(2) -0.072(19)
-0.010(19) 0 0 0 0 0 0 0 0 0 1.03913 0.777649 0.777649 0.777649 0.777649
0.777649 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4 2.5246
B2A 3.0144 0 0.0049 0.1138 0.0566 0.0249 -0.0367 -0.0378 -0.0457 0.0147 0.2191
-0.0013 -0.0662 0.2151 0.0929 -0.0719 -0.0103 0 0 0 0 0 0 0 0 0 1.03913
0.777649 0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3
2.5246 4 2.5246
B3A 3.0144 0 0.0049 0.1138 0.0566 0.0249 -0.0367 -0.0378 -0.0457 0.0147 0.2191
-0.0013 -0.0662 0.2151 0.0929 -0.0719 -0.0103 0 0 0 0 0 0 0 0 0 1.03913
0.777649 0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3
2.5246 4 2.5246
B4A 3.0144 0 0.0049 0.1138 0.0566 0.0249 -0.0367 -0.0378 -0.0457 0.0147 0.2191
-0.0013 -0.0662 0.2151 0.0929 -0.0719 -0.0103 0 0 0 0 0 0 0 0 0 1.03913
0.777649 0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3
2.5246 4 2.5246
B5A 3.0144 0 0.0049 0.1138 0.0566 0.0249 -0.0367 -0.0378 -0.0457 0.0147 0.2191
-0.0013 -0.0662 0.2151 0.0929 -0.0719 -0.0103 0 0 0 0 0 0 0 0 0 1.03913
0.777649 0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3
2.5246 4 2.5246
B6A 3.0144 0 0.0049 0.1138 0.0566 0.0249 -0.0367 -0.0378 -0.0457 0.0147 0.2191
-0.0013 -0.0662 0.2151 0.0929 -0.0719 -0.0103 0 0 0 0 0 0 0 0 0 1.03913
0.777649 0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3
2.5246 4 2.5246
B7A 2.56(4) 0 -0.10(2) 0.18(3) 0.13(2) -0.08(2) -0.04(2) -0.055(17) 0.09(2)
-0.05(2) 0.08(2) 0.01(2) 0.02(2) 0.13(2) 0.04(2) 0.01(2) -0.06(2) 0 0 0 0 0 0 0
0 0 1.03913 0.777649 0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2
2.5246 3 2.5246 4 2.5246
B8A 2.5575 0 -0.1008 0.1847 0.1309 -0.0803 -0.0391 -0.0552 0.0949 -0.0478
0.0775 0.0054 0.0179 0.1268 0.0358 0.0115 -0.0567 0 0 0 0 0 0 0 0 0 1.03913
0.777649 0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3
2.5246 4 2.5246
B9A 2.5575 0 -0.1008 0.1847 0.1309 -0.0803 -0.0391 -0.0552 0.0949 -0.0478
0.0775 0.0054 0.0179 0.1268 0.0358 0.0115 -0.0567 0 0 0 0 0 0 0 0 0 1.03913
0.777649 0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3
2.5246 4 2.5246
B10A 2.5575 0 -0.1008 0.1847 0.1309 -0.0803 -0.0391 -0.0552 0.0949 -0.0478
0.0775 0.0054 0.0179 0.1268 0.0358 0.0115 -0.0567 0 0 0 0 0 0 0 0 0 1.03913
0.777649 0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3
2.5246 4 2.5246
B11A 2.5575 0 -0.1008 0.1847 0.1309 -0.0803 -0.0391 -0.0552 0.0949 -0.0478
0.0775 0.0054 0.0179 0.1268 0.0358 0.0115 -0.0567 0 0 0 0 0 0 0 0 0 1.03913
0.777649 0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3
2.5246 4 2.5246
B1B 3.22(2) 0 0.116(16) 0.011(18) 0.018(16) -0.019(18) -0.020(16) 0.010(16)
-0.056(18) -0.062(17) 0.16(2) 0.026(18) -0.10(2) 0.134(19) 0.14(2) -0.18(2)
-0.073(19) 0 0 0 0 0 0 0 0 0 1.03913 0.777649 0.777649 0.777649 0.777649
0.777649 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4 2.5246
B2B 3.2189 0 0.116 0.0107 0.0178 -0.0188 -0.02 0.0096 -0.0564 -0.0624 0.1648
0.0255 -0.1036 0.1342 0.1419 -0.1804 -0.0731 0 0 0 0 0 0 0 0 0 1.03913 0.777649
0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4
2.5246
B3B 3.2189 0 0.116 0.0107 0.0178 -0.0188 -0.02 0.0096 -0.0564 -0.0624 0.1648
0.0255 -0.1036 0.1342 0.1419 -0.1804 -0.0731 0 0 0 0 0 0 0 0 0 1.03913 0.777649
0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4
2.5246
B4B 3.2189 0 0.116 0.0107 0.0178 -0.0188 -0.02 0.0096 -0.0564 -0.0624 0.1648
0.0255 -0.1036 0.1342 0.1419 -0.1804 -0.0731 0 0 0 0 0 0 0 0 0 1.03913 0.777649
0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4
2.5246
B5B 3.2189 0 0.116 0.0107 0.0178 -0.0188 -0.02 0.0096 -0.0564 -0.0624 0.1648
0.0255 -0.1036 0.1342 0.1419 -0.1804 -0.0731 0 0 0 0 0 0 0 0 0 1.03913 0.777649
0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4
2.5246
B6B 3.2189 0 0.116 0.0107 0.0178 -0.0188 -0.02 0.0096 -0.0564 -0.0624 0.1648
0.0255 -0.1036 0.1342 0.1419 -0.1804 -0.0731 0 0 0 0 0 0 0 0 0 1.03913 0.777649
0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4
2.5246
B7B 2.76(4) 0 -0.06(2) 0.02(2) 0.13(2) -0.02(2) -0.02(2) -0.017(18) 0.06(2)
-0.13(2) 0.11(3) 0.05(3) -0.01(2) 0.05(2) 0.11(2) 0.06(3) -0.10(2) 0 0 0 0 0 0
0 0 0 1.03913 0.777649 0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2
2.5246 3 2.5246 4 2.5246
B8B 2.7558 0 -0.0633 0.0151 0.1339 -0.019 -0.0208 -0.0168 0.0591 -0.128 0.1059
0.0511 -0.0053 0.0464 0.1138 0.0577 -0.0988 0 0 0 0 0 0 0 0 0 1.03913 0.777649
0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4
2.5246
B9B 2.7558 0 -0.0633 0.0151 0.1339 -0.019 -0.0208 -0.0168 0.0591 -0.128 0.1059
0.0511 -0.0053 0.0464 0.1138 0.0577 -0.0988 0 0 0 0 0 0 0 0 0 1.03913 0.777649
0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4
2.5246
B10B 2.7558 0 -0.0633 0.0151 0.1339 -0.019 -0.0208 -0.0168 0.0591 -0.128 0.1059
0.0511 -0.0053 0.0464 0.1138 0.0577 -0.0988 0 0 0 0 0 0 0 0 0 1.03913 0.777649
0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4
2.5246
B11B 2.7558 0 -0.0633 0.0151 0.1339 -0.019 -0.0208 -0.0168 0.0591 -0.128 0.1059
0.0511 -0.0053 0.0464 0.1138 0.0577 -0.0988 0 0 0 0 0 0 0 0 0 1.03913 0.777649
0.777649 0.777649 0.777649 0.777649 2 2.5246 2 2.5246 2 2.5246 3 2.5246 4
2.5246
H19 0.90(2) 0 0 0 0.181(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H20 0.9015 0 0 0 0.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H21 0.9015 0 0 0 0.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H24 0.9015 0 0 0 0.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H25 0.9015 0 0 0 0.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H26 0.9015 0 0 0 0.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H31A 0.97(2) 0 0 0 0.201(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H31B 0.9653 0 0 0 0.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H31C 0.9653 0 0 0 0.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H32A 0.9653 0 0 0 0.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H32B 0.9653 0 0 0 0.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H32C 0.9653 0 0 0 0.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H33A 0.86(3) 0 0 0 0.187(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H33B 0.86 0 0 0 0.1867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H33C 0.86 0 0 0 0.1867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H9 0.9015 0 0 0 0.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H8 0.9015 0 0 0 0.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H7 0.9015 0 0 0 0.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H4 0.9015 0 0 0 0.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H3 0.9015 0 0 0 0.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H2 0.9015 0 0 0 0.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H15A 0.9653 0 0 0 0.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H15B 0.9653 0 0 0 0.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H15C 0.9653 0 0 0 0.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H14A 0.9653 0 0 0 0.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H14B 0.9653 0 0 0 0.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H14C 0.9653 0 0 0 0.2011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H16A 0.86 0 0 0 0.1867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H16B 0.86 0 0 0 0.1867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H16C 0.86 0 0 0 0.1867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H11 0.78(11) 0 0 0 0.27(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H71 1.42(4) 0 0 0 0.115(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H81 1.4179 0 0 0 0.1153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H91 1.4179 0 0 0 0.1153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H101 1.4179 0 0 0 0.1153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H111 1.4179 0 0 0 0.1153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H12 0.93(12) 0 0 0 0.35(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H72 1.29(3) 0 0 0 0.079(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H82 1.2879 0 0 0 0.0786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H92 0.9432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2 1.2
1.2 1.2 0 2 1 2 2 2 3 2 4 2
H102 1.2879 0 0 0 0.0786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H112 1.2879 0 0 0 0.0786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H41A 0.59(4) 0 0 0 0.31(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H41B 0.5859 0 0 0 0.3055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H42A 0.74(5) 0 0 0 0.28(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2
1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H42B 0.7396 0 0 0 0.2786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2 1.2 1.2
1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1A Cl 0.61360(5) -0.24479(4) 0.48893(3) 1 1 0.018 Uani . .
Cl2A Cl 0.52982(6) -0.39616(4) 0.39322(3) 1 1 0.023 Uani . .
Cl3A Cl 0.41519(5) -0.37287(4) 0.50625(3) 1 1 0.021 Uani . .
Cl4A Cl 0.39436(5) -0.17236(4) 0.53065(3) 1 1 0.019 Uani . .
Cl5A Cl 0.49830(5) -0.06637(4) 0.43602(3) 1 1 0.021 Uani . .
Cl6A Cl 0.58400(5) -0.20719(4) 0.35185(3) 1 1 0.023 Uani . .
Cl1B Cl 0.47696(7) 0.15835(5) 0.15340(3) 1 1 0.024 Uani . .
Cl2B Cl 0.52126(8) -0.04879(5) 0.14086(3) 1 1 0.035 Uani . .
Cl3B Cl 0.73202(7) 0.08172(6) 0.18846(4) 1 1 0.037 Uani . .
Cl4B Cl 0.64771(8) 0.22516(6) 0.27015(4) 1 1 0.036 Uani . .
Cl5B Cl 0.39142(7) 0.18625(5) 0.27201(4) 1 1 0.029 Uani . .
Cl6B Cl 0.30998(7) 0.01749(5) 0.19438(4) 1 1 0.031 Uani . .
Cl7B Cl 0.8037(4) 0.0532(3) 0.3254(2) 0.0568 1 0.037 Uani A 1
Cl1 Cl 0.54425(10) -0.39751(8) 0.70487(5) 1 1 0.042 Uani . .
Cl2 Cl 0.33862(12) -0.41037(9) 0.64714(7) 1 1 0.062 Uani . .
Cl3 Cl 0.18022(8) 0.15766(7) 0.66022(5) 1 1 0.036 Uani . .
Cl4 Cl 0.02606(15) 0.04546(12) 0.66248(6) 1 1 0.074 Uani . .
S2 S 0.27111(2) 0.048730(16) 0.396526(11) 1 1 0.019 Uani . .
S1 S 0.15913(2) 0.401297(15) 0.536457(10) 1 1 0.018 Uani . .
O3 O -0.03406(9) 0.21006(7) 0.32606(4) 1 1 0.026 Uani . .
O4 O 0.03013(10) 0.15184(7) 0.49908(5) 1 1 0.029 Uani . .
O2 O -0.10724(8) 0.25739(7) 0.40953(4) 1 1 0.024 Uani . .
O1 O 0.19157(8) 0.29636(6) 0.36242(5) 1 1 0.024 Uani . .
C18 C 0.02993(11) 0.15901(8) 0.31472(6) 1 1 0.020 Uani . .
C19 C 0.02807(11) 0.13287(9) 0.26460(5) 1 1 0.022 Uani . .
C20 C 0.09787(13) 0.08034(9) 0.25598(6) 1 1 0.023 Uani . .
C21 C 0.17044(11) 0.05265(8) 0.29715(6) 1 1 0.021 Uani . .
C24 C 0.25855(12) 0.00050(8) 0.49147(6) 1 1 0.025 Uani . .
C25 C 0.21820(14) 0.00075(9) 0.53506(6) 1 1 0.028 Uani . .
C26 C 0.14066(14) 0.05020(9) 0.53828(6) 1 1 0.027 Uani . .
C27 C 0.10448(12) 0.10203(8) 0.49852(6) 1 1 0.022 Uani . .
C29 C 0.10897(9) 0.15853(7) 0.41116(5) 1 1 0.017 Uani . .
C22 C 0.17063(10) 0.07906(7) 0.34676(5) 1 1 0.018 Uani . .
C23 C 0.22018(11) 0.05179(8) 0.45209(5) 1 1 0.019 Uani . .
C28 C 0.14571(10) 0.10448(7) 0.45427(5) 1 1 0.018 Uani . .
C30 C 0.10209(10) 0.13183(7) 0.35751(5) 1 1 0.017 Uani . .
C31 C -0.09543(12) 0.25127(10) 0.28459(6) 1 1 0.029 Uani . .
C32 C -0.02578(12) 0.14325(10) 0.53787(6) 1 1 0.032 Uani . .
C33 C 0.35283(9) 0.12938(8) 0.40470(5) 1 1 0.027 Uani . .
C17 C 0.09013(9) 0.22846(8) 0.42356(5) 1 1 0.017 Uani . .
C10 C -0.08886(10) 0.30922(8) 0.44774(5) 1 1 0.018 Uani . .
C9 C -0.16189(10) 0.34164(9) 0.46972(6) 1 1 0.022 Uani . .
C8 C -0.13661(11) 0.39459(8) 0.50957(6) 1 1 0.023 Uani . .
C7 C -0.03799(11) 0.41551(7) 0.52843(5) 1 1 0.020 Uani . .
C4 C 0.29520(10) 0.44632(7) 0.48420(5) 1 1 0.020 Uani . .
C3 C 0.33988(10) 0.44531(8) 0.44216(6) 1 1 0.022 Uani . .
C2 C 0.30584(10) 0.39597(8) 0.40097(6) 1 1 0.020 Uani . .
C1 C 0.22731(10) 0.34587(7) 0.40120(5) 1 1 0.018 Uani . .
C12 C 0.09203(9) 0.29752(7) 0.44304(5) 1 1 0.016 Uani . .
C6 C 0.03374(10) 0.38216(7) 0.50605(5) 1 1 0.017 Uani . .
C5 C 0.21636(10) 0.39676(7) 0.48341(5) 1 1 0.017 Uani . .
C13 C 0.18024(9) 0.34578(7) 0.44320(5) 1 1 0.016 Uani . .
C11 C 0.01197(10) 0.32988(7) 0.46524(5) 1 1 0.016 Uani . .
C15 C -0.19908(12) 0.21797(11) 0.39954(7) 1 1 0.033 Uani . .
C14 C 0.22373(13) 0.30384(8) 0.31514(6) 1 1 0.029 Uani . .
C16 C 0.19566(9) 0.31373(7) 0.57108(4) 1 1 0.024 Uani . .
C1A C 0.275762 -0.239507 0.368105 1 1 0.021 Uani . .
C1B C 0.591377 -0.010174 0.308894 1 1 0.026 Uani . .
C41 C 0.453412 -0.360481 0.653792 1 1 0.039 Uani . .
C42 C 0.094567 0.121665 0.694454 1 1 0.038 Uani . .
B1A B 0.493013 -0.242702 0.446225 1 1 0.015 Uani . .
B2A B 0.451911 -0.316571 0.399651 1 1 0.018 Uani . .
B3A B 0.395646 -0.305648 0.453915 1 1 0.017 Uani . .
B4A B 0.385362 -0.206849 0.465749 1 1 0.016 Uani . .
B5A B 0.436209 -0.155617 0.419375 1 1 0.017 Uani . .
B6A B 0.477365 -0.223555 0.378467 1 1 0.018 Uani . .
B7A B 0.371283 -0.274908 0.344876 1 1 0.021 Uani . .
B8A B 0.321166 -0.325647 0.391324 1 1 0.021 Uani . .
B9A B 0.280411 -0.258004 0.431639 1 1 0.019 Uani . .
B10A B 0.305099 -0.166024 0.41039 1 1 0.018 Uani . .
B11A B 0.361851 -0.176078 0.356662 1 1 0.020 Uani . .
B1B B 0.51737 0.097247 0.208429 1 1 0.019 Uani . .
B2B B 0.538269 -0.00209 0.202465 1 1 0.023 Uani . .
B3B B 0.641359 0.060484 0.225664 1 1 0.024 Uani . .
B4B B 0.602442 0.130188 0.26583 1 1 0.022 Uani . .
B5B B 0.47616 0.111109 0.267029 1 1 0.021 Uani . .
B6B B 0.436196 0.029538 0.228353 1 1 0.021 Uani . .
B7B B 0.509846 -0.048047 0.256995 1 1 0.025 Uani . .
B8B B 0.635744 -0.029206 0.255216 1 1 0.027 Uani . .
B9B B 0.675922 0.051921 0.29441 1 1 0.027 Uani . .
B10B B 0.573988 0.083366 0.319863 1 1 0.025 Uani . .
B11B B 0.471894 0.021684 0.296769 1 1 0.024 Uani . .
H19 H -0.028236 0.154002 0.232067 1 1 0.039(6) Uiso . .
H20 H 0.095529 0.06067 0.216855 1 1 0.042(6) Uiso . .
H21 H 0.225383 0.011784 0.290876 1 1 0.040(6) Uiso . .
H24 H 0.317715 -0.038504 0.488229 1 1 0.047(6) Uiso . .
H25 H 0.246635 -0.038226 0.566703 1 1 0.045(6) Uiso . .
H26 H 0.10852 0.048239 0.572076 1 1 0.042(6) Uiso . .
H31A H -0.050132 0.27714 0.26198 1 1 0.059(7) Uiso . .
H31B H -0.13459 0.293848 0.30015 1 1 0.056(7) Uiso . .
H31C H -0.147002 0.2139 0.261045 1 1 0.068(8) Uiso . .
H32A H -0.054579 0.087308 0.536582 1 1 0.073(9) Uiso . .
H32B H -0.08556 0.182622 0.531101 1 1 0.065(8) Uiso . .
H32C H 0.021226 0.15334 0.574989 1 1 0.059(7) Uiso . .
H33A H 0.379673 0.137374 0.370536 1 1 0.057(7) Uiso . .
H33B H 0.414001 0.119502 0.436504 1 1 0.053(7) Uiso . .
H33C H 0.31369 0.178413 0.412133 1 1 0.038(6) Uiso . .
H9 H -0.239225 0.325257 0.455635 1 1 0.047(6) Uiso . .
H8 H -0.194655 0.419589 0.525868 1 1 0.037(5) Uiso . .
H7 H -0.017618 0.456621 0.559555 1 1 0.040(6) Uiso . .
H4 H 0.320864 0.484622 0.516584 1 1 0.038(5) Uiso . .
H3 H 0.401779 0.483013 0.441465 1 1 0.047(6) Uiso . .
H2 H 0.34057 0.396446 0.368049 1 1 0.045(6) Uiso . .
H15A H -0.198291 0.177804 0.429488 1 1 0.085(11) Uiso . .
H15B H -0.209576 0.189262 0.363453 1 1 0.078(10) Uiso . .
H15C H -0.258249 0.256898 0.398382 1 1 0.118(16) Uiso . .
H14A H 0.220699 0.36173 0.303976 1 1 0.069(8) Uiso . .
H14B H 0.176165 0.271618 0.285719 1 1 0.079(10) Uiso . .
H14C H 0.297884 0.283607 0.320502 1 1 0.074(9) Uiso . .
H16A H 0.169024 0.26718 0.546405 1 1 0.052(7) Uiso . .
H16B H 0.164475 0.311532 0.604209 1 1 0.045(6) Uiso . .
H16C H 0.274507 0.311186 0.582896 1 1 0.044(6) Uiso . .
H11 H 0.201759 -0.238416 0.341354 1 1 0.046(12) Uiso . .
H71 H 0.366039 -0.297178 0.30546 1 1 0.067(5) Uiso . .
H81 H 0.278469 -0.378579 0.382002 1 1 0.070(5) Uiso . .
H91 H 0.215917 -0.268964 0.448659 1 1 0.062(5) Uiso . .
H101 H 0.2548 -0.117567 0.410571 1 1 0.061(4) Uiso . .
H111 H 0.344778 -0.133784 0.325269 1 1 0.055(4) Uiso . .
H12 H 0.616471 -0.046932 0.343015 1 1 0.051(11) Uiso . .
H72 H 0.479705 -0.10609 0.254554 1 1 0.063(5) Uiso . .
H82 H 0.689439 -0.075129 0.254291 1 1 0.073(5) Uiso . .
H92 H 0.753819 0.05902 0.315853 0.9432 1 0.051(6) Uiso A 2
H102 H 0.583249 0.107147 0.359159 1 1 0.045(4) Uiso . .
H112 H 0.421465 0.009123 0.322532 1 1 0.058(5) Uiso . .
H41A H 0.478723 -0.366181 0.617666 1 1 0.045(8) Uiso . .
H41B H 0.442645 -0.300077 0.660189 1 1 0.047(8) Uiso . .
H42A H 0.041487 0.166361 0.698033 1 1 0.052(8) Uiso . .
H42B H 0.134488 0.104745 0.733444 1 1 0.080(10) Uiso . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0017 0.0003
'International Tables Vol. C Table 6.1.1.4 and Sasaki (1989)'
H H 0.0000 0.0000 'International Tables Vol. C Table 6.1.1.4'
B B -0.0014 0.0001
'International Tables Vol. C Table 6.1.1.4 and Sasaki (1989)'
Cl Cl 0.0143 0.0327
'International Tables Vol. C Table 6.1.1.4 and Sasaki (1989)'
O O -0.0032 0.0011
'International Tables Vol. C Table 6.1.1.4 and Sasaki (1989)'
S S 0.0102 0.0251 'International Tables Vol. C Table 6.1.1.4 and Sasaki (1989)'
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_2
_geom_angle_site_symmetry_3
C22 S2 C23 102.63(6) 1_555 1_555 1_555
C22 S2 C33 102.35(6) 1_555 1_555 1_555
C23 S2 C33 103.45(6) 1_555 1_555 1_555
C6 S1 C5 101.41(6) 1_555 1_555 1_555
C6 S1 C16 101.44(6) 1_555 1_555 1_555
C5 S1 C16 103.97(5) 1_555 1_555 1_555
C18 O3 C31 118.43(12) 1_555 1_555 1_555
C31 O3 C17 142.25(11) 1_555 1_555 1_555
C27 O4 C32 118.31(12) 1_555 1_555 1_555
C32 O4 C17 153.56(10) 1_555 1_555 1_555
C10 O2 C15 118.81(11) 1_555 1_555 1_555
C17 O2 C15 139.51(11) 1_555 1_555 1_555
C1 O1 C14 118.30(11) 1_555 1_555 1_555
C17 O1 C14 152.81(10) 1_555 1_555 1_555
O3 C18 C19 124.23(14) 1_555 1_555 1_555
O3 C18 C30 115.34(13) 1_555 1_555 1_555
C19 C18 C30 120.43(13) 1_555 1_555 1_555
C18 C19 C20 120.72(14) 1_555 1_555 1_555
C18 C19 H19 119.6 1_555 1_555 1_555
C20 C19 H19 119.7 1_555 1_555 1_555
C19 C20 C21 120.46(12) 1_555 1_555 1_555
C19 C20 H20 119.8 1_555 1_555 1_555
C21 C20 H20 119.7 1_555 1_555 1_555
C20 C21 C22 117.91(13) 1_555 1_555 1_555
C20 C21 H21 121.1 1_555 1_555 1_555
C22 C21 H21 121.0 1_555 1_555 1_555
C25 C24 C23 117.65(13) 1_555 1_555 1_555
C25 C24 H24 121.2 1_555 1_555 1_555
C23 C24 H24 121.2 1_555 1_555 1_555
C24 C25 C26 120.59(14) 1_555 1_555 1_555
C24 C25 H25 119.7 1_555 1_555 1_555
C26 C25 H25 119.7 1_555 1_555 1_555
C25 C26 C27 120.61(13) 1_555 1_555 1_555
C25 C26 H26 119.5 1_555 1_555 1_555
C27 C26 H26 119.9 1_555 1_555 1_555
O4 C27 C26 123.92(13) 1_555 1_555 1_555
O4 C27 C28 115.97(13) 1_555 1_555 1_555
C26 C27 C28 120.11(13) 1_555 1_555 1_555
C28 C29 C30 118.00(11) 1_555 1_555 1_555
C28 C29 C17 117.52(11) 1_555 1_555 1_555
C30 C29 C17 124.36(12) 1_555 1_555 1_555
S2 C22 C21 115.80(11) 1_555 1_555 1_555
S2 C22 C30 120.09(10) 1_555 1_555 1_555
C21 C22 C30 123.87(13) 1_555 1_555 1_555
S2 C23 C24 116.61(11) 1_555 1_555 1_555
S2 C23 C28 119.32(11) 1_555 1_555 1_555
C24 C23 C28 124.07(12) 1_555 1_555 1_555
C27 C28 C29 121.65(12) 1_555 1_555 1_555
C27 C28 C23 116.88(13) 1_555 1_555 1_555
C29 C28 C23 121.43(11) 1_555 1_555 1_555
C18 C30 C29 122.83(12) 1_555 1_555 1_555
C18 C30 C22 116.60(12) 1_555 1_555 1_555
C29 C30 C22 120.54(13) 1_555 1_555 1_555
O3 C31 H31A 109.4 1_555 1_555 1_555
O3 C31 H31B 109.1 1_555 1_555 1_555
O3 C31 H31C 109.7 1_555 1_555 1_555
H31A C31 H31B 109 1_555 1_555 1_555
H31A C31 H31C 110 1_555 1_555 1_555
H31B C31 H31C 110 1_555 1_555 1_555
O4 C32 H32A 109.6 1_555 1_555 1_555
O4 C32 H32B 109.6 1_555 1_555 1_555
O4 C32 H32C 109.4 1_555 1_555 1_555
H32A C32 H32B 109 1_555 1_555 1_555
H32A C32 H32C 109 1_555 1_555 1_555
H32B C32 H32C 109 1_555 1_555 1_555
S2 C33 H33A 109.5 1_555 1_555 1_555
S2 C33 H33B 109.2 1_555 1_555 1_555
S2 C33 H33C 109.7 1_555 1_555 1_555
H33A C33 H33B 109 1_555 1_555 1_555
H33A C33 H33C 110 1_555 1_555 1_555
H33B C33 H33C 109 1_555 1_555 1_555
C29 C17 C12 166.75(14) 1_555 1_555 1_555
O3 C17 O4 113.75(6) 1_555 1_555 1_555
O3 C17 O2 60.42(4) 1_555 1_555 1_555
O3 C17 O1 77.57(5) 1_555 1_555 1_555
O4 C17 O2 74.20(5) 1_555 1_555 1_555
O4 C17 O1 166.52(7) 1_555 1_555 1_555
O2 C17 O1 118.93(6) 1_555 1_555 1_555
O3 C17 C29 76.90(9) 1_555 1_555 1_555
O3 C17 C12 115.12(10) 1_555 1_555 1_555
O4 C17 C29 79.99(8) 1_555 1_555 1_555
O4 C17 C12 98.94(8) 1_555 1_555 1_555
O2 C17 C29 113.01(10) 1_555 1_555 1_555
O2 C17 C12 79.03(8) 1_555 1_555 1_555
O1 C17 C29 96.30(8) 1_555 1_555 1_555
O1 C17 C12 81.68(8) 1_555 1_555 1_555
O2 C10 C9 124.23(13) 1_555 1_555 1_555
O2 C10 C11 115.21(11) 1_555 1_555 1_555
C9 C10 C11 120.56(13) 1_555 1_555 1_555
C10 C9 C8 120.73(13) 1_555 1_555 1_555
C10 C9 H9 119.6 1_555 1_555 1_555
C8 C9 H9 119.7 1_555 1_555 1_555
C9 C8 C7 120.43(11) 1_555 1_555 1_555
C9 C8 H8 119.6 1_555 1_555 1_555
C7 C8 H8 120.0 1_555 1_555 1_555
C8 C7 C6 117.84(13) 1_555 1_555 1_555
C8 C7 H7 120.9 1_555 1_555 1_555
C6 C7 H7 121.2 1_555 1_555 1_555
C3 C4 C5 117.86(12) 1_555 1_555 1_555
C3 C4 H4 121.1 1_555 1_555 1_555
C5 C4 H4 121.1 1_555 1_555 1_555
C4 C3 C2 120.26(12) 1_555 1_555 1_555
C4 C3 H3 120.0 1_555 1_555 1_555
C2 C3 H3 119.8 1_555 1_555 1_555
C3 C2 C1 121.03(12) 1_555 1_555 1_555
C3 C2 H2 119.5 1_555 1_555 1_555
C1 C2 H2 119.5 1_555 1_555 1_555
O1 C1 C2 123.59(12) 1_555 1_555 1_555
O1 C1 C13 116.38(12) 1_555 1_555 1_555
C2 C1 C13 120.02(13) 1_555 1_555 1_555
C17 C12 C13 118.28(10) 1_555 1_555 1_555
C17 C12 C11 124.14(11) 1_555 1_555 1_555
C13 C12 C11 117.58(11) 1_555 1_555 1_555
S1 C6 C7 116.21(11) 1_555 1_555 1_555
S1 C6 C11 119.56(9) 1_555 1_555 1_555
C7 C6 C11 123.91(12) 1_555 1_555 1_555
S1 C5 C4 116.72(11) 1_555 1_555 1_555
S1 C5 C13 119.35(10) 1_555 1_555 1_555
C4 C5 C13 123.92(11) 1_555 1_555 1_555
C1 C13 C12 121.53(12) 1_555 1_555 1_555
C1 C13 C5 116.90(11) 1_555 1_555 1_555
C12 C13 C5 121.45(11) 1_555 1_555 1_555
C10 C11 C12 122.64(12) 1_555 1_555 1_555
C10 C11 C6 116.49(11) 1_555 1_555 1_555
C12 C11 C6 120.86(12) 1_555 1_555 1_555
O2 C15 H15A 109.4 1_555 1_555 1_555
O2 C15 H15B 109.6 1_555 1_555 1_555
O2 C15 H15C 109.6 1_555 1_555 1_555
H15A C15 H15B 109 1_555 1_555 1_555
H15A C15 H15C 109 1_555 1_555 1_555
H15B C15 H15C 110 1_555 1_555 1_555
O1 C14 H14A 109.4 1_555 1_555 1_555
O1 C14 H14B 109.3 1_555 1_555 1_555
O1 C14 H14C 109.5 1_555 1_555 1_555
H14A C14 H14B 109 1_555 1_555 1_555
H14A C14 H14C 110 1_555 1_555 1_555
H14B C14 H14C 109 1_555 1_555 1_555
S1 C16 H16A 109.4 1_555 1_555 1_555
S1 C16 H16B 109.4 1_555 1_555 1_555
S1 C16 H16C 109.5 1_555 1_555 1_555
H16A C16 H16B 109 1_555 1_555 1_555
H16A C16 H16C 110 1_555 1_555 1_555
H16B C16 H16C 110 1_555 1_555 1_555
Cl1 C41 H41A 109.1 1_555 1_555 1_555
Cl1 C41 H41B 110.1 1_555 1_555 1_555
H41A C41 H41B 108 1_555 1_555 1_555
Cl3 C42 Cl4 112.33(8) 1_555 1_555 1_555
Cl3 C42 H42A 108.9 1_555 1_555 1_555
Cl3 C42 H42B 109.3 1_555 1_555 1_555
Cl4 C42 H42A 107.3 1_555 1_555 1_555
Cl4 C42 H42B 110.3 1_555 1_555 1_555
H42A C42 H42B 108 1_555 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1A B1A 1.7809(7) 1_555 1_555
Cl2A B2A 1.7952(7) 1_555 1_555
Cl3A B3A 1.7925(7) 1_555 1_555
Cl4A B4A 1.7956(7) 1_555 1_555
Cl5A B5A 1.7944(7) 1_555 1_555
Cl6A B6A 1.7883(7) 1_555 1_555
Cl1B B1B 1.7914(8) 1_555 1_555
Cl2B B2B 1.7897(8) 1_555 1_555
Cl3B B3B 1.7940(9) 1_555 1_555
Cl4B B4B 1.7785(10) 1_555 1_555
Cl5B B5B 1.7875(8) 1_555 1_555
Cl6B B6B 1.7759(9) 1_555 1_555
Cl7B B9B 1.761(6) 1_555 1_555
Cl1 C41 1.7428(13) 1_555 1_555
Cl3 C42 1.7584(10) 1_555 1_555
Cl4 C42 1.7428(16) 1_555 1_555
S2 C22 1.7591(14) 1_555 1_555
S2 C23 1.7648(12) 1_555 1_555
S2 C33 1.7931(13) 1_555 1_555
S1 C6 1.7611(13) 1_555 1_555
S1 C5 1.7578(11) 1_555 1_555
S1 C16 1.8041(12) 1_555 1_555
O3 C18 1.3387(17) 1_555 1_555
O3 C31 1.4201(18) 1_555 1_555
O3 C17 2.7652(18) 1_555 1_555
O4 C27 1.3496(17) 1_555 1_555
O4 C32 1.4222(16) 1_555 1_555
O4 C17 2.6882(16) 1_555 1_555
O2 C17 2.7035(16) 1_555 1_555
O2 C10 1.3410(16) 1_555 1_555
O2 C15 1.4124(17) 1_555 1_555
O1 C17 2.6472(15) 1_555 1_555
O1 C1 1.3491(16) 1_555 1_555
O1 C14 1.4225(15) 1_555 1_555
C18 C19 1.3958(18) 1_555 1_555
C18 C30 1.4071(19) 1_555 1_555
C19 C20 1.389(2) 1_555 1_555
C19 H19 1.083 1_555 1_555
C20 C21 1.386(2) 1_555 1_555
C20 H20 1.083 1_555 1_555
C21 C22 1.3894(16) 1_555 1_555
C21 H21 1.083 1_555 1_555
C24 C25 1.3869(19) 1_555 1_555
C24 C23 1.3873(19) 1_555 1_555
C24 H24 1.083 1_555 1_555
C25 C26 1.394(2) 1_555 1_555
C25 H25 1.083 1_555 1_555
C26 C27 1.395(2) 1_555 1_555
C26 H26 1.083 1_555 1_555
C27 C28 1.4108(16) 1_555 1_555
C29 C28 1.4813(17) 1_555 1_555
C29 C30 1.4748(16) 1_555 1_555
C29 C17 1.3147(17) 1_555 1_555
C22 C30 1.3981(17) 1_555 1_555
C23 C28 1.3927(17) 1_555 1_555
C31 H31A 1.059 1_555 1_555
C31 H31B 1.059 1_555 1_555
C31 H31C 1.059 1_555 1_555
C32 H32A 1.059 1_555 1_555
C32 H32B 1.059 1_555 1_555
C32 H32C 1.059 1_555 1_555
C33 H33A 1.059 1_555 1_555
C33 H33B 1.059 1_555 1_555
C33 H33C 1.059 1_555 1_555
C17 C12 1.3178(17) 1_555 1_555
C10 C9 1.3918(16) 1_555 1_555
C10 C11 1.4062(17) 1_555 1_555
C9 C8 1.389(2) 1_555 1_555
C9 H9 1.083 1_555 1_555
C8 C7 1.384(2) 1_555 1_555
C8 H8 1.0830(12) 1_555 1_555
C7 C6 1.3902(15) 1_555 1_555
C7 H7 1.083 1_555 1_555
C4 C3 1.3860(17) 1_555 1_555
C4 C5 1.3884(17) 1_555 1_555
C4 H4 1.083 1_555 1_555
C3 C2 1.387(2) 1_555 1_555
C3 H3 1.083 1_555 1_555
C2 C1 1.3957(18) 1_555 1_555
C2 H2 1.083 1_555 1_555
C1 C13 1.4057(15) 1_555 1_555
C12 C13 1.4803(16) 1_555 1_555
C12 C11 1.4749(15) 1_555 1_555
C6 C11 1.3966(16) 1_555 1_555
C5 C13 1.3926(17) 1_555 1_555
C15 H15A 1.059 1_555 1_555
C15 H15B 1.059 1_555 1_555
C15 H15C 1.059 1_555 1_555
C14 H14A 1.059 1_555 1_555
C14 H14B 1.059 1_555 1_555
C14 H14C 1.059 1_555 1_555
C16 H16A 1.059 1_555 1_555
C16 H16B 1.059 1_555 1_555
C16 H16C 1.059 1_555 1_555
C1A H11 1.099 1_555 1_555
C1B H12 1.099 1_555 1_555
C41 H41A 1.092 1_555 1_555
C41 H41B 1.092 1_555 1_555
C42 H42A 1.092 1_555 1_555
C42 H42B 1.092 1_555 1_555
B7A H71 1.099 1_555 1_555
B8A H81 1.099 1_555 1_555
B9A H91 1.099 1_555 1_555
B10A H101 1.099 1_555 1_555
B11A H111 1.099 1_555 1_555
B7B H72 1.099 1_555 1_555
B8B H82 1.099 1_555 1_555
B9B H92 1.099 1_555 1_555
B10B H102 1.099 1_555 1_555
B11B H112 1.099 1_555 1_555
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 S2 C22 C21 -153.03(12) 1_555 1_555 1_555 1_555 yes
C22 S2 C23 C24 150.52(13) 1_555 1_555 1_555 1_555 yes
C22 S2 C23 C28 -29.80(11) 1_555 1_555 1_555 1_555 yes
C23 S2 C22 C30 32.44(11) 1_555 1_555 1_555 1_555 yes
C33 S2 C22 C21 99.94(12) 1_555 1_555 1_555 1_555 yes
C33 S2 C22 C30 -74.59(11) 1_555 1_555 1_555 1_555 yes
C33 S2 C23 C24 -103.29(12) 1_555 1_555 1_555 1_555 yes
C33 S2 C23 C28 76.40(12) 1_555 1_555 1_555 1_555 yes
C5 S1 C6 C7 -149.84(12) 1_555 1_555 1_555 1_555 yes
C6 S1 C5 C4 145.15(12) 1_555 1_555 1_555 1_555 yes
C6 S1 C5 C13 -33.80(11) 1_555 1_555 1_555 1_555 yes
C5 S1 C6 C11 36.43(11) 1_555 1_555 1_555 1_555 yes
C16 S1 C6 C7 103.18(11) 1_555 1_555 1_555 1_555 yes
C16 S1 C6 C11 -70.55(11) 1_555 1_555 1_555 1_555 yes
C16 S1 C5 C4 -109.85(11) 1_555 1_555 1_555 1_555 yes
C16 S1 C5 C13 71.19(11) 1_555 1_555 1_555 1_555 yes
C31 O3 C18 C19 -12.57(14) 1_555 1_555 1_555 1_555 yes
C31 O3 C18 C30 167.45(19) 1_555 1_555 1_555 1_555 yes
C32 O4 C27 C26 -10.70(15) 1_555 1_555 1_555 1_555 yes
C32 O4 C27 C28 169.2(2) 1_555 1_555 1_555 1_555 yes
C15 O2 C10 C9 -17.32(14) 1_555 1_555 1_555 1_555 yes
C15 O2 C10 C11 162.56(19) 1_555 1_555 1_555 1_555 yes
C14 O1 C1 C2 -10.80(13) 1_555 1_555 1_555 1_555 yes
C14 O1 C1 C13 168.54(18) 1_555 1_555 1_555 1_555 yes
O3 C18 C19 C20 179.3(2) 1_555 1_555 1_555 1_555 yes
O3 C18 C30 C29 -1.31(12) 1_555 1_555 1_555 1_555 yes
O3 C18 C30 C22 -179.31(19) 1_555 1_555 1_555 1_555 yes
C30 C18 C19 C20 -0.71(14) 1_555 1_555 1_555 1_555 yes
C19 C18 C30 C29 178.7(2) 1_555 1_555 1_555 1_555 yes
C19 C18 C30 C22 0.71(13) 1_555 1_555 1_555 1_555 yes
C18 C19 C20 C21 0.30(14) 1_555 1_555 1_555 1_555 yes
C19 C20 C21 C22 0.07(14) 1_555 1_555 1_555 1_555 yes
C20 C21 C22 S2 -174.34(18) 1_555 1_555 1_555 1_555 yes
C20 C21 C22 C30 -0.05(13) 1_555 1_555 1_555 1_555 yes
C25 C24 C23 S2 -178.66(19) 1_555 1_555 1_555 1_555 yes
C23 C24 C25 C26 1.07(15) 1_555 1_555 1_555 1_555 yes
C25 C24 C23 C28 1.67(14) 1_555 1_555 1_555 1_555 yes
C24 C25 C26 C27 -2.12(15) 1_555 1_555 1_555 1_555 yes
C25 C26 C27 O4 -179.6(2) 1_555 1_555 1_555 1_555 yes
C25 C26 C27 C28 0.50(15) 1_555 1_555 1_555 1_555 yes
O4 C27 C28 C29 -0.14(12) 1_555 1_555 1_555 1_555 yes
O4 C27 C28 C23 -177.85(19) 1_555 1_555 1_555 1_555 yes
C26 C27 C28 C29 179.7(2) 1_555 1_555 1_555 1_555 yes
C26 C27 C28 C23 2.04(14) 1_555 1_555 1_555 1_555 yes
C28 C29 C30 C18 148.97(19) 1_555 1_555 1_555 1_555 yes
C30 C29 C28 C27 -141.64(18) 1_555 1_555 1_555 1_555 yes
C28 C29 C30 C22 -33.10(13) 1_555 1_555 1_555 1_555 yes
C30 C29 C28 C23 35.97(13) 1_555 1_555 1_555 1_555 yes
C17 C29 C28 C27 42.19(14) 1_555 1_555 1_555 1_555 yes
C17 C29 C28 C23 -140.21(19) 1_555 1_555 1_555 1_555 yes
C28 C29 C17 C12 50.1(6) 1_555 1_555 1_555 1_555 yes
C17 C29 C30 C18 -35.13(14) 1_555 1_555 1_555 1_555 yes
C17 C29 C30 C22 142.8(2) 1_555 1_555 1_555 1_555 yes
C30 C29 C17 C12 -125.8(6) 1_555 1_555 1_555 1_555 yes
S2 C22 C30 C18 173.73(17) 1_555 1_555 1_555 1_555 yes
S2 C22 C30 C29 -4.33(10) 1_555 1_555 1_555 1_555 yes
C21 C22 C30 C18 -0.34(13) 1_555 1_555 1_555 1_555 yes
C21 C22 C30 C29 -178.4(2) 1_555 1_555 1_555 1_555 yes
S2 C23 C28 C27 177.14(18) 1_555 1_555 1_555 1_555 yes
S2 C23 C28 C29 -0.57(10) 1_555 1_555 1_555 1_555 yes
C24 C23 C28 C27 -3.20(14) 1_555 1_555 1_555 1_555 yes
C24 C23 C28 C29 179.1(2) 1_555 1_555 1_555 1_555 yes
C29 C17 C12 C13 49.5(6) 1_555 1_555 1_555 1_555 yes
C29 C17 C12 C11 -129.9(6) 1_555 1_555 1_555 1_555 yes
O2 C10 C9 C8 179.4(2) 1_555 1_555 1_555 1_555 yes
O2 C10 C11 C12 0.47(12) 1_555 1_555 1_555 1_555 yes
O2 C10 C11 C6 -178.23(18) 1_555 1_555 1_555 1_555 yes
C11 C10 C9 C8 -0.43(13) 1_555 1_555 1_555 1_555 yes
C9 C10 C11 C12 -179.7(2) 1_555 1_555 1_555 1_555 yes
C9 C10 C11 C6 1.65(13) 1_555 1_555 1_555 1_555 yes
C10 C9 C8 C7 -0.58(14) 1_555 1_555 1_555 1_555 yes
C9 C8 C7 C6 0.29(13) 1_555 1_555 1_555 1_555 yes
C8 C7 C6 S1 -172.37(17) 1_555 1_555 1_555 1_555 yes
C8 C7 C6 C11 1.06(13) 1_555 1_555 1_555 1_555 yes
C3 C4 C5 S1 -178.30(17) 1_555 1_555 1_555 1_555 yes
C5 C4 C3 C2 0.01(13) 1_555 1_555 1_555 1_555 yes
C3 C4 C5 C13 0.60(13) 1_555 1_555 1_555 1_555 yes
C4 C3 C2 C1 -0.85(13) 1_555 1_555 1_555 1_555 yes
C3 C2 C1 O1 -179.6(2) 1_555 1_555 1_555 1_555 yes
C3 C2 C1 C13 1.11(13) 1_555 1_555 1_555 1_555 yes
O1 C1 C13 C12 -3.92(11) 1_555 1_555 1_555 1_555 yes
O1 C1 C13 C5 -179.87(18) 1_555 1_555 1_555 1_555 yes
C2 C1 C13 C12 175.45(19) 1_555 1_555 1_555 1_555 yes
C2 C1 C13 C5 -0.50(12) 1_555 1_555 1_555 1_555 yes
C17 C12 C13 C1 39.06(13) 1_555 1_555 1_555 1_555 yes
C17 C12 C13 C5 -145.18(18) 1_555 1_555 1_555 1_555 yes
C17 C12 C11 C10 -30.61(14) 1_555 1_555 1_555 1_555 yes
C17 C12 C11 C6 148.04(19) 1_555 1_555 1_555 1_555 yes
C13 C12 C11 C10 149.93(18) 1_555 1_555 1_555 1_555 yes
C11 C12 C13 C1 -141.45(17) 1_555 1_555 1_555 1_555 yes
C13 C12 C11 C6 -31.42(12) 1_555 1_555 1_555 1_555 yes
C11 C12 C13 C5 34.32(12) 1_555 1_555 1_555 1_555 yes
S1 C6 C11 C10 171.21(16) 1_555 1_555 1_555 1_555 yes
S1 C6 C11 C12 -7.52(9) 1_555 1_555 1_555 1_555 yes
C7 C6 C11 C10 -2.01(13) 1_555 1_555 1_555 1_555 yes
C7 C6 C11 C12 179.3(2) 1_555 1_555 1_555 1_555 yes
S1 C5 C13 C1 178.52(16) 1_555 1_555 1_555 1_555 yes
S1 C5 C13 C12 2.57(9) 1_555 1_555 1_555 1_555 yes
C4 C5 C13 C1 -0.35(13) 1_555 1_555 1_555 1_555 yes
C4 C5 C13 C12 -176.3(2) 1_555 1_555 1_555 1_555 yes
#BEGIN Loops that were not found in dictionaries:
loop_
_atom_site_anharm_gc_c_label
_atom_site_anharm_gc_c_111
_atom_site_anharm_gc_c_222
_atom_site_anharm_gc_c_333
_atom_site_anharm_gc_c_112
_atom_site_anharm_gc_c_122
_atom_site_anharm_gc_c_113
_atom_site_anharm_gc_c_133
_atom_site_anharm_gc_c_223
_atom_site_anharm_gc_c_233
_atom_site_anharm_gc_c_123
Cl1A 0.00006(3) 0.000102(17) 0.000008(5) 0.000007(13) 0.000004(11) 0.000022(10)
0.000004(5) -0.000016(6) -0.000002(4) -0.000004(5)
Cl2A 0.00007(4) -0.000025(16) 0.000019(5) -0.000015(16) 0.000053(12)
-0.000005(12) 0.000020(6) 0.000005(6) 0.000001(4) -0.000010(6)
Cl3A 0.00003(4) 0.000024(16) -0.000005(6) -0.000010(15) 0.000066(11)
-0.000023(12) 0.000004(7) 0.000025(6) -0.000011(4) 0.000012(6)
Cl4A -0.00013(3) 0.000027(17) 0.000013(5) -0.000014(14) 0.000041(12)
-0.000037(11) -0.000010(6) 0.000005(6) -0.000002(4) -0.000017(5)
Cl5A -0.00008(4) 0.000063(14) 0.000010(6) 0.000008(14) 0.000047(11)
-0.000052(12) -0.000020(6) -0.000019(6) 0.000000(4) 0.000017(5)
Cl6A -0.00004(4) -0.000038(19) 0.000004(5) 0.000035(16) 0.000030(13)
-0.000023(12) 0.000006(6) 0.000024(7) 0.000017(4) 0.000012(6)
Cl1B 0.00034(5) 0.000030(18) -0.000028(6) 0.000027(18) -0.000002(13)
-0.000001(14) -0.000018(7) -0.000018(6) 0.000024(4) -0.000010(6)
Cl2B 0.00199(9) -0.00001(2) 0.000004(6) 0.00053(3) 0.000113(18) 0.00000(2)
0.000048(8) 0.000000(7) -0.000001(5) -0.000027(8)
Cl3B 0.00026(5) 0.00021(3) 0.000064(9) 0.00015(2) 0.00023(2) 0.000039(19)
0.000079(11) 0.000004(11) -0.000001(7) -0.000036(10)
Cl4B 0.00010(6) -0.00001(3) -0.000042(10) -0.00008(2) 0.000092(18) 0.000050(18)
-0.000031(10) -0.000003(10) 0.000014(7) 0.000003(9)
Cl5B 0.00018(5) 0.00001(2) -0.000049(7) 0.00009(2) 0.000053(15) -0.000052(17)
-0.000046(9) -0.000038(8) -0.000016(5) -0.000030(8)
Cl6B 0.00043(5) 0.00009(2) -0.000065(8) -0.00010(2) 0.000056(15) -0.000204(15)
0.000121(8) 0.000020(8) -0.000014(6) 0.000056(7)
Cl1 -0.00016(8) -0.00014(4) -0.000034(13) -0.00024(3) -0.00017(2) -0.00003(3)
-0.000017(14) -0.000111(13) -0.000039(9) -0.000038(12)
Cl2 -0.00141(11) -0.00044(5) -0.000226(19) 0.00020(5) -0.00016(4) 0.00041(3)
0.000122(19) -0.00006(2) -0.000308(15) -0.000372(18)
Cl3 -0.00030(6) 0.00027(4) -0.000002(9) 0.00009(3) 0.00002(2) -0.000031(18)
0.000012(10) 0.000087(12) 0.000058(7) 0.000055(10)
Cl4 -0.0052(3) 0.00298(14) 0.000016(14) 0.00480(16) -0.00369(13) 0.00003(5)
0.000126(19) -0.00012(3) -0.000002(13) 0.00021(3)
loop_
_atom_site_anharm_gc_d_label
_atom_site_anharm_gc_d_1111
_atom_site_anharm_gc_d_2222
_atom_site_anharm_gc_d_3333
_atom_site_anharm_gc_d_1112
_atom_site_anharm_gc_d_1222
_atom_site_anharm_gc_d_1113
_atom_site_anharm_gc_d_1333
_atom_site_anharm_gc_d_2223
_atom_site_anharm_gc_d_2333
_atom_site_anharm_gc_d_1122
_atom_site_anharm_gc_d_1133
_atom_site_anharm_gc_d_2233
_atom_site_anharm_gc_d_1123
_atom_site_anharm_gc_d_1223
_atom_site_anharm_gc_d_1233
Cl1A -0.000048(18) -0.000024(7) -0.0000083(14) 0.000012(7) 0.000000(5)
-0.000011(5) -0.0000020(15) -0.000002(2) 0.0000000(10) -0.000003(4)
-0.000006(2) 0.0000023(11) 0.000002(2) 0.0000038(16) 0.0000020(12)
Cl2A -0.00005(2) -0.000028(7) -0.0000062(17) 0.000008(9) 0.000005(5)
-0.000013(7) -0.0000021(19) 0.000001(2) -0.0000007(12) -0.000010(5)
-0.000006(3) -0.0000025(12) -0.000001(3) -0.0000040(18) 0.0000000(13)
Cl3A -0.00004(2) -0.000024(7) -0.0000051(17) 0.000004(8) -0.000002(5)
-0.000003(7) -0.0000010(19) 0.000001(2) 0.0000020(12) -0.000002(4) 0.000000(3)
0.0000025(12) 0.000000(3) 0.0000031(18) 0.0000011(14)
Cl4A -0.00007(2) -0.000016(8) -0.0000063(14) 0.000012(8) 0.000004(5)
0.000002(6) -0.0000004(16) 0.000000(2) 0.0000002(10) -0.000003(4) -0.000002(3)
0.0000000(11) 0.000005(2) 0.0000011(17) 0.0000018(12)
Cl5A -0.00007(2) -0.000030(6) -0.0000095(17) 0.000000(8) 0.000003(4)
-0.000014(6) -0.0000047(18) -0.000001(2) -0.0000004(11) -0.000010(4)
-0.000010(3) -0.0000018(12) 0.000001(2) -0.0000006(17) 0.0000008(13)
Cl6A -0.00001(2) -0.000031(9) -0.0000081(15) 0.000023(9) -0.000003(6)
-0.000009(7) -0.0000040(18) 0.000002(3) 0.0000005(11) 0.000004(5) -0.000009(3)
0.0000005(13) 0.000007(3) 0.000003(2) 0.0000040(14)
Cl1B -0.00002(3) -0.000019(8) 0.0000004(18) -0.000001(10) 0.000002(6)
-0.000006(8) 0.000002(2) -0.000005(3) -0.0000018(13) -0.000009(5) 0.000000(3)
0.0000023(13) 0.000000(3) -0.000002(2) 0.0000010(15)
Cl2B 0.00027(5) 0.000007(9) -0.0000048(18) 0.000030(18) 0.000005(7)
0.000001(13) -0.000003(2) -0.000004(3) 0.0000025(13) 0.000004(8) 0.000004(4)
0.0000020(14) -0.000004(4) -0.000004(2) 0.0000006(17)
Cl3B -0.00003(3) 0.000040(15) 0.000009(3) 0.000032(13) 0.000030(9) 0.000006(11)
0.000010(3) -0.000007(5) -0.000001(2) 0.000026(8) 0.000014(5) 0.000004(2)
0.000004(5) -0.000001(3) 0.000005(2)
Cl4B 0.00013(4) 0.000101(13) 0.000032(4) -0.000012(14) -0.000012(8)
-0.000015(11) 0.000005(4) -0.000007(5) -0.000007(2) 0.000038(7) 0.000023(5)
0.000022(2) 0.000000(4) 0.000007(3) -0.000006(2)
Cl5B 0.00005(3) 0.000008(10) 0.000001(2) 0.000036(12) 0.000013(7) 0.000000(10)
0.000002(3) 0.000008(3) 0.0000063(16) 0.000009(6) 0.000004(4) 0.0000081(16)
0.000012(4) 0.000005(2) 0.0000075(19)
Cl6B 0.00007(3) 0.000012(10) 0.000008(3) 0.000001(11) 0.000007(6) -0.000037(8)
-0.000009(2) 0.000005(3) 0.0000014(17) 0.000016(6) 0.000009(3) 0.0000047(17)
0.000011(3) -0.000002(2) -0.0000047(17)
Cl1 0.00003(5) 0.000046(17) 0.000017(4) 0.000018(18) -0.000014(11) 0.000004(15)
0.000009(5) -0.000014(6) 0.000000(3) 0.000011(9) 0.000016(7) 0.000001(3)
0.000012(6) -0.000007(4) 0.000001(3)
Cl2 0.00010(6) -0.00001(2) -0.000003(6) -0.00007(3) 0.000042(16) -0.00004(2)
0.000013(6) 0.000002(9) 0.000003(4) 0.000010(15) 0.000027(9) 0.000023(5)
0.000019(8) 0.000002(6) -0.000012(5)
Cl3 0.00000(3) 0.000131(19) -0.000001(3) 0.000053(14) 0.000033(11)
-0.000021(10) -0.000007(3) 0.000028(6) 0.000008(2) 0.000037(8) -0.000005(4)
0.000024(3) 0.000012(4) 0.000009(4) 0.000006(2)
Cl4 0.00246(17) 0.00155(8) 0.000017(4) -0.00187(10) -0.00143(6) 0.00006(4)
0.000011(5) 0.000073(18) 0.000005(3) 0.00161(7) 0.000038(11) 0.000050(5)
-0.00002(2) -0.000007(16) -0.000027(6)
#END Loops that were not found in dictionaries
