#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/96/7219656.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_7219656
loop_
_publ_author_name
'Kirby, Isabelle L.'
'Pitak, Mateusz B.'
'Wilson, Claire'
'Gale, Philip A.'
'Coles, Simon J.'
_publ_section_title
;
 Electron density distribution studies as a tool to explore the behaviour
 of thiourea-based anion receptors
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2815
_journal_paper_doi               10.1039/C5CE00213C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '2(C13 H10 N4 O4 S), C8 H20 N, Cl'
_chemical_formula_sum            'C34 H40 Cl N9 O8 S2'
_chemical_formula_weight         802.32
_chemical_name_common            ' 1,3-bis(4-nitrophenyl)thiourea TEA CL'
_chemical_name_systematic
;
 1,3-bis(4-nitrophenyl)thiourea TEA CL
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '02-Sep-09 T16:23:58-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2015-01-08 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                113.0610(10)
_cell_angle_beta                 103.685(3)
_cell_angle_gamma                101.701(2)
_cell_formula_units_Z            2
_cell_length_a                   8.968(2)
_cell_length_b                   15.649(4)
_cell_length_c                   15.899(4)
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.9
_cell_measurement_theta_min      2.6
_cell_volume                     1882.6(8)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.9640
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55445
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        60.176
_diffrn_reflns_theta_max         60.32
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.556
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1446
_refine_ls_number_reflns         35331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.04
_refine_ls_R_Fsqd_factor         0.054
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s²(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                50856
_reflns_number_total             55445
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce00213c2.cif
_cod_data_source_block           CP**
_cod_depositor_comments
'Adding full bibliography for 7219650--7219659.cif.'
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219656
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-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
CL(1) H(6A) Z CL(1) H(7A) Y
S(2) C(20) X S(2) C(26) Y
S(1) C(7) X S(1) C(13) Y
O(5) N(5) X O(5) O(6) Y
O(6) N(5) -X O(6) O(5) Y
O(7) N(8) X O(7) O(8) Y
O(8) N(8) -X O(8) O(7) Y
O(1) N(1) X O(1) O(2) Y
O(2) N(1) -X O(2) O(1) Y
O(3) N(4) X O(3) O(4) Y
O(4) N(4) -X O(4) O(3) Y
N(9) C(91) Z N(9) C(93) Y
N(5) C(14) Z N(5) O(6) Y
N(6) C(17) X N(6) C(20) Y
N(7) C(21) X N(7) C(20) Y
N(8) C(24) Z N(8) O(8) Y
N(1) C(1) Z N(1) O(2) Y
N(2) C(4) X N(2) C(7) Y
N(3) C(8) X N(3) C(7) Y
N(4) C(11) Z N(4) O(4) Y
C(91) N(9) Z C(91) H(91A) Y
C(92) C(91) Z C(92) H(92A) Y
C(93) N(9) Z C(93) H(93A) Y
C(94) C(93) Z C(94) H(94A) Y
C(95) N(9) Z C(95) H(95A) Y
C(96) C(95) Z C(96) H(96A) Y
C(97) N(9) Z C(97) H(97A) Y
C(98) C(97) Z C(98) H(98A) Y
C(14) C(15) X C(14) C(19) Y
C(15) C(16) X C(15) C(14) Y
C(16) C(17) X C(16) C(15) Y
C(17) C(18) X C(17) C(16) Y
C(18) C(19) X C(18) C(17) Y
C(19) C(14) X C(19) C(18) Y
C(20) S(2) Z C(20) N(7) Y
C(21) C(22) X C(21) C(26) Y
C(22) C(23) X C(22) C(21) Y
C(23) C(24) X C(23) C(22) Y
C(24) C(25) X C(24) C(23) Y
C(25) C(24) X C(25) C(26) Y
C(26) C(21) X C(26) C(25) Y
C(1) C(6) X C(1) C(2) Y
C(2) C(3) X C(2) C(1) Y
C(3) C(4) X C(3) C(2) Y
C(4) C(3) X C(4) C(5) Y
C(5) C(6) X C(5) C(4) Y
C(6) C(1) X C(6) C(5) Y
C(7) S(1) Z C(7) N(3) Y
C(8) C(9) X C(8) C(13) Y
C(9) C(10) X C(9) C(8) Y
C(10) C(11) X C(10) C(9) Y
C(11) C(12) X C(11) C(10) Y
C(12) C(13) X C(12) C(11) Y
C(13) C(8) Z C(13) C(12) Y
H(91A) C(91) Z H(91A) H(91B) Y
H(91B) C(91) Z H(91B) H(91A) Y
H(92A) C(92) Z H(92A) H(92B) Y
H(92B) C(92) Z H(92B) H(92C) Y
H(92C) C(92) Z H(92C) H(92A) Y
H(93A) C(93) Z H(93A) H(93B) Y
H(93B) C(93) Z H(93B) H(93A) Y
H(94A) C(94) Z H(94A) H(94B) Y
H(94B) C(94) Z H(94B) H(94C) Y
H(94C) C(94) Z H(94C) H(94A) Y
H(95A) C(95) Z H(95A) H(95B) Y
H(95B) C(95) Z H(95B) H(95A) Y
H(96A) C(96) Z H(96A) H(96B) Y
H(96B) C(96) Z H(96B) H(96C) Y
H(96C) C(96) Z H(96C) H(96A) Y
H(97A) C(97) Z H(97A) H(97B) Y
H(97B) C(97) Z H(97B) H(97A) Y
H(98A) C(98) Z H(98A) H(98B) Y
H(98B) C(98) Z H(98B) H(98C) Y
H(98C) C(98) Z H(98C) H(98A) Y
H(15) C(15) Z H(15) C(16) Y
H(16) C(16) Z H(16) C(17) Y
H(18) C(18) Z H(18) C(19) Y
H(19) C(19) Z H(19) C(14) Y
H(22) C(22) Z H(22) C(23) Y
H(23) C(23) Z H(23) C(24) Y
H(25) C(25) Z H(25) C(26) Y
H(26) C(26) Z H(26) C(21) Y
H(6A) N(6) Z H(6A) C(20) Y
H(7A) N(7) Z H(7A) C(20) Y
H(2) C(2) Z H(2) C(3) Y
H(3) C(3) Z H(3) C(4) Y
H(5) C(5) Z H(5) C(6) Y
H(6) C(6) Z H(6) C(1) Y
H(9) C(9) Z H(9) C(10) Y
H(10) C(10) Z H(10) C(11) Y
H(12) C(12) Z H(12) C(13) Y
H(13) C(13) Z H(13) C(8) Y
H(2A) N(2) Z H(2A) C(7) Y
H(3A) N(3) Z H(3A) C(7) 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
CL(1) 7.31(9) 0 -0.07(3) 0.00(3) 0.07(3) 0.01(3) 0.19(3) 0.06(3) -0.06(3)
0.00(3) -0.13(2) 0.06(2) 0.04(2) 0.07(2) 0.04(2) 0.02(2) -0.02(2) 0.09(2)
-0.10(2) 0.03(2) -0.05(2) -0.09(2) 0.01(2) -0.06(2) -0.03(2) -0.11(2) 1.019549
1 1 1 1 1 4 4.2587714285714 4 4.2587714285714 4 4.2587714285714 4
4.2587714285714 4 4.2587714285714
S(2) 6.13(10) 0 0.06(4) -0.05(4) 0.01(4) -0.09(4) -0.02(4) 0.02(4) -0.04(4)
0.10(4) -0.08(3) 0.16(3) 0.02(3) 0.04(3) -0.11(3) 0.07(3) -0.01(3) -0.02(3)
0.00(3) -0.02(2) 0.04(2) 0.04(2) 0.15(2) 0.03(2) -0.02(2) -0.04(2) 1.036473
1.036473 1.036473 1.036473 1.036473 1.036473 4 3.8512666666667 4
3.8512666666667 4 3.8512666666667 4 3.8512666666667 4 3.8512666666667
S(1) 4.76(9) 0 0.03(3) 0.20(3) -0.26(4) -0.02(4) 0.13(3) -0.06(4) -0.14(3)
-0.15(3) -0.59(3) 0.07(3) 0.45(3) 0.14(3) 0.11(3) 0.05(2) 0.00(2) 0.16(3)
0.01(3) -0.17(3) -0.07(3) 0.01(3) -0.11(2) 0.02(2) -0.002(19) -0.014(19)
1.166623 1.166623 1.166623 1.166623 1.166623 1.166623 4 3.8512666666667 4
3.8512666666667 4 3.8512666666667 4 3.8512666666667 4 3.8512666666667
O(5) 6.24(4) 0 -0.02(2) -0.023(19) 0.01(2) -0.05(2) -0.01(2) 0.00(2) -0.14(2)
-0.028(19) 0.090(18) 0.068(18) 0.008(16) -0.057(16) -0.105(17) 0.045(15)
0.080(14) 0.04(2) 0.01(2) 0.01(2) 0.03(2) -0.03(2) -0.06(2) -0.008(19)
0.056(18) 0.048(18) 0.996212 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(6) 6.2387 0 -0.0236 -0.0233 0.0054 -0.0489 -0.0072 0.0042 -0.1432 -0.0283
0.0901 0.0677 0.0083 -0.0566 -0.1045 0.0453 0.0797 0.0402 0.0096 0.0083 0.0294
-0.0254 -0.0606 -0.0082 0.0559 0.0481 0.996212 1 1 1 1 1 2 4.466 2 4.466 2
4.466 3 4.466 4 4.466
O(7) 6.32(4) 0 -0.04(2) 0.049(19) 0.07(2) -0.03(2) 0.03(2) -0.03(2) -0.14(2)
0.045(19) -0.03(2) 0.135(19) 0.044(18) -0.010(16) 0.042(17) 0.110(14) 0.065(14)
0.04(3) -0.04(2) 0.04(2) -0.03(2) -0.06(2) -0.016(19) 0.004(19) 0.031(17)
-0.026(17) 0.996212 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(8) 6.3163 0 -0.0371 0.0489 0.074 -0.0303 0.0304 -0.0285 -0.137 0.0452 -0.0311
0.1351 0.0441 -0.0097 0.0417 0.11 0.0653 0.0391 -0.0381 0.0354 -0.0284 -0.0614
-0.0159 0.0043 0.0308 -0.0255 0.996212 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3
4.466 4 4.466
O(1) 6.25(4) 0 -0.03(2) 0.00(2) 0.01(3) -0.03(3) 0.01(3) 0.03(3) -0.15(2)
0.04(2) 0.11(2) 0.11(2) -0.18(2) 0.027(19) -0.006(19) 0.070(16) 0.054(16)
-0.01(3) -0.09(3) 0.04(3) -0.07(3) -0.03(3) 0.06(2) 0.00(2) 0.031(19) 0.044(19)
0.996212 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(2) 6.2538 0 -0.031 0.001 0.0088 -0.0278 0.0109 0.0277 -0.148 0.0358 0.113
0.1056 -0.1848 0.0273 -0.0061 0.0701 0.0536 -0.0063 -0.0877 0.039 -0.0684
-0.0295 0.0637 0.0028 0.0306 0.0443 0.996212 1 1 1 1 1 2 4.466 2 4.466 2 4.466
3 4.466 4 4.466
O(3) 6.19(4) 0 -0.01(2) 0.03(2) 0.06(3) -0.14(3) 0.09(3) -0.06(3) -0.12(2)
-0.01(2) -0.06(2) 0.04(2) -0.07(2) 0.027(19) 0.023(19) 0.008(16) 0.097(16)
-0.05(3) 0.01(3) -0.02(3) 0.00(3) 0.02(3) -0.08(2) 0.01(2) 0.032(19) 0.039(19)
0.996212 1 1 1 1 1 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
O(4) 6.1921 0 -0.0095 0.0308 0.0606 -0.1427 0.0863 -0.0569 -0.12 -0.0092
-0.0618 0.0438 -0.0685 0.027 0.0225 0.0079 0.0966 -0.049 0.0064 -0.0227 -0.0007
0.0189 -0.0839 0.0075 0.0323 0.0388 0.996212 1 1 1 1 1 2 4.466 2 4.466 2 4.466
3 4.466 4 4.466
N(9) 5.18(6) 0 -0.06(3) -0.05(3) 0.05(3) -0.02(2) 0.00(2) 0.00(2) -0.06(2)
0.00(2) 0.10(2) 0.008(19) 0.018(19) -0.10(2) -0.06(2) 0.02(2) -0.13(2) 0.00(3)
0.01(2) 0.02(2) 0.01(2) 0.01(2) 0.07(2) 0.06(2) -0.04(2) -0.04(2) 0.99681 1 1 1
1 1 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(5) 5.21(7) 0 0 0 0.05(3) 0.06(2) 0 0 -0.19(3) 0 0.19(2) 0 0 0.20(3) 0 0 0
0.03(3) 0 0 0.02(3) 0 0 0 0.05(3) 0 0.991497 1 1 1 1 1 2 3.83936 2 3.83936 2
3.83936 3 3.83936 4 3.83936
N(6) 5.42(7) 0 -0.02(3) -0.02(3) 0.01(3) -0.05(2) 0.00(2) -0.07(2) -0.04(2)
0.05(2) 0.03(2) -0.01(2) 0.06(2) -0.01(2) -0.02(2) 0.209(18) 0.045(18) 0.05(3)
-0.05(3) -0.02(3) 0.02(3) -0.02(3) -0.05(2) -0.10(2) -0.01(2) -0.05(2) 1.000747
1 1 1 1 1 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(7) 5.33(7) 0 0.00(3) 0.00(3) 0.01(3) 0.00(2) -0.01(2) 0.05(2) -0.02(2)
0.07(2) 0.00(2) 0.04(2) 0.04(2) 0.01(2) -0.05(2) 0.168(18) 0.066(18) 0.01(3)
-0.04(2) 0.03(3) 0.00(3) 0.05(3) -0.01(2) 0.05(2) -0.02(2) -0.02(2) 1.000747 1
1 1 1 1 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(8) 5.11(7) 0 0 0 -0.01(3) 0.02(2) 0 0 -0.19(3) 0 0.18(2) 0 0 0.11(2) 0 0 0
0.10(3) 0 0 0.05(3) 0 0 0 0.06(3) 0 0.991497 1 1 1 1 1 2 3.83936 2 3.83936 2
3.83936 3 3.83936 4 3.83936
N(1) 5.13(7) 0 0 0 0.02(3) 0.07(3) 0 0 -0.18(3) 0 0.12(3) 0 0 0.26(3) 0 0 0
0.11(3) 0 0 0.02(3) 0 0 0 0.07(3) 0 0.991497 1 1 1 1 1 2 3.83936 2 3.83936 2
3.83936 3 3.83936 4 3.83936
N(2) 5.25(7) 0 -0.03(3) 0.03(3) -0.01(3) -0.01(3) -0.02(2) 0.06(3) 0.01(2)
-0.05(2) 0.07(2) 0.00(2) 0.00(2) -0.04(2) -0.06(2) 0.12(2) -0.014(19) 0.10(3)
0.01(3) -0.02(3) -0.06(3) 0.06(3) -0.02(3) 0.02(3) 0.05(2) -0.05(2) 1.000747 1
1 1 1 1 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(3) 5.17(7) 0 -0.11(3) 0.02(3) 0.04(3) 0.02(3) 0.04(3) -0.03(3) 0.03(2)
0.01(2) -0.02(2) 0.03(2) 0.08(2) -0.02(2) 0.07(2) 0.12(2) 0.03(2) 0.10(3)
-0.03(3) 0.00(3) 0.08(3) -0.01(3) 0.03(3) 0.02(3) -0.07(2) -0.03(2) 1.000747 1
1 1 1 1 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(4) 5.29(7) 0 0 0 0.05(3) 0.07(3) 0 0 -0.22(3) 0 0.19(3) 0 0 0.16(3) 0 0 0
0.01(3) 0 0 0.06(3) 0 0 0 0.06(3) 0 0.991497 1 1 1 1 1 2 3.83936 2 3.83936 2
3.83936 3 3.83936 4 3.83936
C(91) 4.13(10) 0 0.05(4) 0.05(4) -0.14(4) -0.20(3) -0.03(3) -0.03(3) -0.01(3)
0.03(3) 0.25(4) -0.03(3) 0.01(4) -0.11(4) -0.07(4) 0.02(4) -0.24(4) 0 0 0 0 0 0
0 0 0 0.995518 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(92) 4.31(12) 0 0.15(5) 0.01(4) -0.08(4) -0.11(4) 0.00(4) 0.08(3) 0.03(4)
-0.01(4) 0.09(4) 0.10(4) 0.02(3) -0.02(4) 0.04(4) -0.11(4) -0.11(4) 0 0 0 0 0 0
0 0 0 0.994059 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(93) 4.40(11) 0 -0.08(4) 0.11(4) -0.18(4) -0.13(4) 0.04(4) -0.01(3) -0.06(4)
-0.03(4) 0.28(4) 0.03(4) -0.06(4) 0.09(4) 0.08(4) -0.01(4) -0.12(4) 0 0 0 0 0 0
0 0 0 0.995518 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(94) 3.95(15) 0 -0.18(6) -0.03(6) 0.01(5) 0.16(5) 0.10(5) 0.10(5) -0.11(5)
0.11(6) 0.07(6) 0.13(5) 0.14(5) -0.23(5) -0.08(5) -0.06(5) -0.08(6) 0 0 0 0 0 0
0 0 0 0.994059 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(95) 3.83(10) 0 -0.04(4) 0.05(4) -0.06(3) -0.12(3) 0.00(3) 0.02(3) -0.03(4)
0.04(3) 0.17(4) -0.01(3) -0.04(3) 0.03(3) 0.03(3) -0.06(4) -0.05(4) 0 0 0 0 0 0
0 0 0 0.995518 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(96) 4.59(12) 0 0.03(5) -0.04(4) 0.07(4) -0.11(3) 0.15(3) 0.09(3) 0.04(4)
0.08(3) 0.16(4) 0.02(4) 0.02(3) 0.04(4) -0.05(4) 0.00(4) -0.21(4) 0 0 0 0 0 0 0
0 0 0.994059 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(97) 4.21(10) 0 -0.04(4) -0.02(4) -0.04(4) -0.05(4) 0.00(3) -0.08(3) 0.12(4)
0.03(4) 0.17(4) 0.03(4) -0.03(3) 0.05(4) 0.05(4) -0.05(4) -0.18(4) 0 0 0 0 0 0
0 0 0 0.995518 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(98) 4.58(14) 0 0.00(6) -0.14(6) -0.08(5) -0.03(5) 0.12(5) 0.00(5) -0.01(5)
0.00(5) 0.30(5) 0.00(5) 0.18(5) 0.03(5) 0.03(5) 0.10(5) -0.13(5) 0 0 0 0 0 0 0
0 0 0.994059 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(14) 4.07(8) 0 0.08(4) 0.15(4) -0.04(3) -0.09(3) -0.08(3) 0.00(3) 0.10(3)
-0.05(3) -0.01(3) -0.06(3) -0.03(3) -0.02(3) 0.02(3) 0.19(3) 0.14(3) 0 0 0 0 0
0 0 0 0 1.027293 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(15) 3.88(9) 0 0.03(4) -0.03(4) 0.02(3) -0.23(3) -0.07(3) 0.04(3) 0.12(3)
0.05(3) -0.01(4) 0.00(3) 0.07(4) 0.02(3) -0.01(3) 0.22(3) 0.06(3) 0 0 0 0 0 0 0
0 0 1.027293 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(16) 3.82(9) 0 -0.01(4) -0.05(4) 0.04(3) -0.13(3) 0.02(3) 0.02(3) -0.05(3)
-0.06(3) -0.01(4) 0.07(3) -0.03(3) -0.01(3) -0.01(3) 0.21(3) 0.06(3) 0 0 0 0 0
0 0 0 0 1.027293 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(17) 3.96(9) 0 0.01(4) 0.12(3) -0.04(3) -0.12(3) 0.05(3) -0.05(3) 0.01(3)
-0.07(3) -0.03(3) 0.04(3) 0.04(3) -0.01(3) -0.04(3) 0.29(3) -0.04(3) 0 0 0 0 0
0 0 0 0 1.027293 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(18) 4.31(9) 0 0.04(4) 0.00(4) -0.09(3) -0.19(3) 0.02(3) -0.07(3) -0.09(3)
0.00(3) -0.04(4) 0.04(3) -0.01(3) -0.02(3) 0.05(3) 0.33(3) 0.01(3) 0 0 0 0 0 0
0 0 0 1.027293 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(19) 4.05(9) 0 -0.04(4) 0.06(4) -0.05(3) -0.23(3) 0.03(3) -0.03(3) 0.07(3)
0.03(3) -0.02(4) 0.05(3) 0.16(3) 0.00(3) 0.00(3) 0.18(3) 0.01(3) 0 0 0 0 0 0 0
0 0 1.027293 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(20) 3.97(8) 0 -0.03(3) -0.02(3) 0.09(3) 0.15(3) 0.00(3) 0.04(3) -0.15(3)
-0.08(3) 0.15(3) 0.00(3) -0.02(3) 0.19(3) 0.00(3) 0.01(3) 0.07(3) 0 0 0 0 0 0 0
0 0 1.021332 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(21) 3.96(8) 0 -0.03(4) 0.04(4) 0.07(3) -0.16(3) -0.08(3) 0.14(3) 0.02(3)
-0.03(3) 0.01(3) 0.07(3) 0.04(3) -0.02(3) -0.03(3) 0.28(3) -0.07(3) 0 0 0 0 0 0
0 0 0 1.028967 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(22) 4.11(9) 0 0.08(4) -0.08(4) 0.00(3) -0.25(3) 0.01(3) 0.04(3) 0.05(3)
0.02(3) 0.08(4) 0.03(3) 0.10(4) 0.02(3) -0.05(3) 0.26(3) 0.05(3) 0 0 0 0 0 0 0
0 0 1.028967 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(23) 3.99(9) 0 -0.05(4) 0.01(4) 0.05(4) -0.24(3) 0.09(3) -0.03(3) -0.01(3)
0.00(3) 0.03(4) 0.12(4) 0.06(3) -0.08(4) 0.05(3) 0.21(3) -0.07(3) 0 0 0 0 0 0 0
0 0 1.028967 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(24) 3.90(8) 0 -0.04(4) 0.16(4) -0.09(3) -0.14(3) 0.02(3) -0.01(3) -0.02(3)
-0.15(3) 0.02(3) 0.06(3) -0.06(3) -0.07(3) 0.01(3) 0.25(3) 0.03(3) 0 0 0 0 0 0
0 0 0 1.028967 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(25) 4.25(9) 0 0.03(4) -0.01(4) -0.06(3) -0.25(3) 0.04(3) 0.04(3) -0.04(3)
-0.01(3) 0.04(4) -0.01(4) 0.02(3) -0.04(3) 0.01(3) 0.33(3) -0.03(3) 0 0 0 0 0 0
0 0 0 1.028967 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(26) 3.91(9) 0 -0.07(4) 0.01(4) 0.02(3) -0.18(3) -0.07(3) 0.05(3) 0.00(3)
0.00(3) 0.05(4) 0.03(4) 0.11(3) -0.01(3) 0.01(3) 0.18(3) -0.08(3) 0 0 0 0 0 0 0
0 0 1.028967 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(1) 4.14(9) 0 0.11(4) 0.15(4) 0.01(3) -0.14(3) 0.05(3) -0.05(3) 0.05(3)
-0.16(3) 0.04(4) 0.08(3) 0.05(3) 0.06(3) 0.08(3) 0.18(3) 0.07(3) 0 0 0 0 0 0 0
0 0 1.031438 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(2) 4.11(9) 0 0.06(4) 0.01(4) -0.05(4) -0.28(3) 0.04(3) -0.18(3) -0.02(3)
0.06(3) 0.03(4) 0.07(3) 0.02(3) 0.05(3) -0.08(3) 0.32(3) 0.03(3) 0 0 0 0 0 0 0
0 0 1.031438 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(3) 3.80(9) 0 -0.03(4) -0.07(4) -0.02(4) -0.21(3) 0.03(3) -0.04(3) 0.03(3)
0.00(3) 0.06(3) 0.02(3) -0.02(3) -0.04(3) 0.05(3) 0.26(3) 0.10(3) 0 0 0 0 0 0 0
0 0 1.031438 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(4) 3.86(8) 0 -0.04(4) 0.06(4) 0.02(3) -0.24(3) 0.00(3) -0.02(3) 0.07(3)
-0.01(3) 0.00(3) 0.04(3) 0.10(3) -0.04(3) 0.01(3) 0.32(3) 0.06(3) 0 0 0 0 0 0 0
0 0 1.031438 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(5) 3.88(9) 0 0.04(4) 0.05(4) -0.04(4) -0.24(4) 0.00(3) 0.00(3) -0.03(3)
0.10(3) -0.03(4) 0.10(3) 0.04(3) 0.02(3) -0.01(3) 0.21(3) -0.04(3) 0 0 0 0 0 0
0 0 0 1.031438 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(6) 4.25(9) 0 -0.07(4) 0.08(4) 0.02(4) -0.29(4) 0.06(3) 0.03(3) -0.02(3)
-0.01(3) 0.06(4) 0.01(4) 0.08(3) 0.10(4) -0.04(4) 0.28(3) 0.03(3) 0 0 0 0 0 0 0
0 0 1.031438 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(7) 4.06(8) 0 -0.01(3) -0.09(3) 0.13(3) 0.15(3) -0.17(3) -0.01(3) -0.13(3)
0.02(3) 0.19(3) 0.05(3) -0.03(3) 0.16(3) -0.03(3) -0.03(3) -0.09(3) 0 0 0 0 0 0
0 0 0 1.021332 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(8) 4.19(8) 0 0.04(4) -0.04(4) 0.03(3) -0.24(3) 0.05(3) -0.02(3) 0.03(3)
-0.02(3) 0.03(3) 0.02(3) 0.10(3) 0.04(3) 0.00(3) 0.27(3) 0.00(3) 0 0 0 0 0 0 0
0 0 1.033685 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(9) 4.10(9) 0 -0.01(4) -0.04(4) -0.02(3) -0.17(3) 0.03(3) -0.04(3) -0.02(3)
0.07(3) -0.02(3) 0.11(3) -0.03(3) -0.02(3) 0.02(3) 0.09(3) -0.04(3) 0 0 0 0 0 0
0 0 0 1.033685 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(10) 3.85(9) 0 -0.05(4) 0.04(4) 0.01(3) -0.28(3) -0.05(3) 0.01(3) -0.02(3)
-0.03(3) -0.06(4) -0.01(3) 0.10(3) 0.05(3) -0.02(3) 0.26(3) 0.06(3) 0 0 0 0 0 0
0 0 0 1.033685 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(11) 3.97(9) 0 0.08(4) 0.19(4) -0.05(3) -0.11(3) -0.09(3) -0.02(3) 0.04(3)
-0.11(3) 0.08(4) 0.08(3) -0.02(3) -0.06(3) -0.05(3) 0.15(3) -0.04(3) 0 0 0 0 0
0 0 0 0 1.033685 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(12) 4.03(9) 0 0.03(4) 0.00(4) -0.06(4) -0.22(4) -0.04(3) 0.14(3) -0.05(3)
0.12(3) -0.07(4) 0.07(4) 0.01(4) -0.09(4) 0.00(4) 0.22(3) 0.05(3) 0 0 0 0 0 0 0
0 0 1.033685 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(13) 4.04(9) 0 -0.02(4) 0.05(4) 0.09(4) 0.15(3) -0.03(3) -0.06(3) -0.20(3)
-0.01(3) 0.07(4) -0.03(3) 0.02(3) 0.18(3) 0.06(3) 0.01(3) -0.01(3) 0 0 0 0 0 0
0 0 0 1.033685 1 1 1 1 1 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
H(91A) 0.88(6) 0 0 0 -0.02(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
H(91B) 0.88(6) 0 0 0 0.10(4) 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
H(92A) 0.95(6) 0 0 0 0.12(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
H(92B) 0.90(7) 0 0 0 0.08(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
H(92C) 0.93(7) 0 0 0 0.02(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
H(93A) 0.81(6) 0 0 0 0.05(4) 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
H(93B) 0.86(6) 0 0 0 0.13(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
H(94A) 1.03(9) 0 0 0 0.28(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
H(94B) 0.84(8) 0 0 0 0.07(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
H(94C) 1.09(9) 0 0 0 0.11(7) 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
H(95A) 0.89(6) 0 0 0 0.19(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
H(95B) 0.85(6) 0 0 0 0.16(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
H(96A) 0.91(6) 0 0 0 0.04(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
H(96B) 0.84(6) 0 0 0 0.06(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
H(96C) 0.97(7) 0 0 0 0.05(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
H(97A) 0.93(6) 0 0 0 0.12(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
H(97B) 0.97(6) 0 0 0 0.19(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
H(98A) 0.62(8) 0 0 0 0.04(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
H(98B) 0.62(8) 0 0 0 0.01(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
H(98C) 0.95(8) 0 0 0 0.05(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
H(15) 0.92(6) 0 0 0 0.12(4) 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
H(16) 0.92(6) 0 0 0 0.13(4) 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
H(18) 0.79(6) 0 0 0 0.06(4) 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
H(19) 0.96(6) 0 0 0 0.08(4) 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
H(22) 0.82(6) 0 0 0 0.18(4) 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
H(23) 0.76(6) 0 0 0 0.18(4) 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
H(25) 0.99(6) 0 0 0 0.10(4) 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
H(26) 0.70(6) 0 0 0 0.15(4) 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
H(6A) 0.63(5) 0 0 0 0.16(4) 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
H(7A) 0.91(5) 0 0 0 0.18(4) 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
H(2) 0.81(6) 0 0 0 0.22(4) 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
H(3) 0.75(5) 0 0 0 0.08(4) 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
H(5) 0.74(6) 0 0 0 0.23(4) 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
H(6) 0.83(6) 0 0 0 0.13(4) 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
H(9) 0.92(6) 0 0 0 0.06(4) 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
H(10) 0.83(6) 0 0 0 0.12(4) 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
H(12) 0.77(6) 0 0 0 0.18(4) 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
H(13) 0.87(6) 0 0 0 0.23(4) 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
H(2A) 0.87(5) 0 0 0 0.21(4) 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
H(3A) 0.73(5) 0 0 0 0.21(4) 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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
CL(1) 0.600441(12) 0.504774(7) 0.776586(8) 0.017 1 2
S(2) 1.203166(13) 0.499949(7) 0.779942(9) 0.017 1 2
S(1) 0.25038(3) 0.531945(11) 0.455483(10) 0.025 1 2
O(5) 1.39635(8) 1.01327(4) 0.92368(6) 0.028 1 2
O(6) 1.21394(13) 1.04199(4) 0.98942(5) 0.031 1 2
O(7) 0.87107(11) 0.00634(5) 0.42044(6) 0.034 1 2
O(8) 0.67305(10) -0.04211(4) 0.46487(5) 0.028 1 2
O(1) 0.51510(12) 1.04451(5) 0.72885(7) 0.033 1 2
O(2) 0.70924(14) 1.06833(5) 0.85460(6) 0.036 1 2
O(3) -0.07505(14) 0.01057(5) 0.22712(6) 0.039 1 2
O(4) 0.12313(12) -0.01743(5) 0.30765(6) 0.033 1 2
N(9) 0.62615(6) 0.71960(3) 1.11349(3) 0.015 1 2
N(5) 1.27662(7) 0.98573(3) 0.94333(3) 0.021 1 2
N(6) 0.96763(5) 0.58123(3) 0.79925(3) 0.016 1 2
N(7) 0.87863(5) 0.41606(3) 0.72217(3) 0.015 1 2
N(8) 0.78458(6) 0.02264(3) 0.47058(3) 0.021 1 2
N(1) 0.59459(8) 1.01422(4) 0.77806(4) 0.024 1 2
N(2) 0.43438(7) 0.60553(3) 0.64443(3) 0.018 1 2
N(3) 0.34283(7) 0.44055(3) 0.56065(3) 0.018 1 2
N(4) 0.05431(7) 0.03864(4) 0.29373(3) 0.023 1 2
C(91) 0.67086(8) 0.78806(3) 1.22115(3) 0.021 1 2
C(92) 0.67355(9) 0.73868(4) 1.28595(4) 0.023 1 2
C(93) 0.74759(8) 0.66601(4) 1.09705(4) 0.023 1 2
C(94) 0.92265(12) 0.73218(12) 1.13258(9) 0.041 1 2
C(95) 0.62407(8) 0.78402(3) 1.06327(3) 0.021 1 2
C(96) 0.58235(8) 0.72994(4) 0.95393(3) 0.021 1 2
C(97) 0.46219(8) 0.64024(4) 1.07275(4) 0.023 1 2
C(98) 0.31845(12) 0.67655(12) 1.07586(9) 0.04 1 2
C(14) 1.20265(6) 0.88083(3) 0.90919(3) 0.017 1 2
C(15) 1.06434(7) 0.84815(3) 0.92852(4) 0.019 1 2
C(16) 0.99301(6) 0.74789(3) 0.89258(4) 0.018 1 2
C(17) 1.05687(5) 0.68025(3) 0.83725(3) 0.014 1 2
C(18) 1.19600(6) 0.71512(3) 0.81872(4) 0.017 1 2
C(19) 1.26980(6) 0.81600(3) 0.85600(4) 0.018 1 2
C(20) 1.01191(5) 0.49933(3) 0.76519(3) 0.013 1 2
C(21) 0.86398(5) 0.31932(3) 0.66150(3) 0.014 1 2
C(22) 0.74057(6) 0.24346(3) 0.65532(4) 0.019 1 2
C(23) 0.71384(7) 0.14551(3) 0.59374(4) 0.02 1 2
C(24) 0.81273(6) 0.12459(3) 0.53820(3) 0.017 1 2
C(25) 0.93435(6) 0.19845(3) 0.54223(4) 0.019 1 2
C(26) 0.95912(6) 0.29613(3) 0.60315(3) 0.018 1 2
C(1) 0.55055(7) 0.90806(3) 0.74253(3) 0.018 1 2
C(2) 0.65802(6) 0.87053(3) 0.78351(3) 0.018 1 2
C(3) 0.61613(6) 0.76926(3) 0.74733(3) 0.017 1 2
C(4) 0.46769(6) 0.70579(3) 0.67207(3) 0.016 1 2
C(5) 0.35899(7) 0.74544(4) 0.63356(4) 0.019 1 2
C(6) 0.40188(7) 0.84685(4) 0.66862(4) 0.02 1 2
C(7) 0.34174(6) 0.52566(3) 0.55588(3) 0.017 1 2
C(8) 0.26876(6) 0.34300(3) 0.48816(3) 0.016 1 2
C(9) 0.34689(6) 0.27650(3) 0.49788(3) 0.017 1 2
C(10) 0.27771(6) 0.17663(3) 0.43440(3) 0.018 1 2
C(11) 0.12954(6) 0.14376(3) 0.35999(3) 0.018 1 2
C(12) 0.05070(7) 0.20797(4) 0.34762(4) 0.02 1 2
C(13) 0.11970(6) 0.30803(4) 0.41190(4) 0.019 1 2
H(91A) 0.790178 0.839426 1.239887 0.042 1 2
H(91B) 0.580863 0.825826 1.223876 0.044 1 2
H(92A) 0.724449 0.794644 1.359314 0.053 1 2
H(92B) 0.757527 0.699868 1.285882 0.05 1 2
H(92C) 0.557175 0.688353 1.265608 0.052 1 2
H(93A) 0.693692 0.616439 1.018725 0.042 1 2
H(93B) 0.737863 0.621823 1.135543 0.045 1 2
H(94A) 0.994948 0.686355 1.117025 0.079 1 2
H(94B) 0.960236 0.777644 1.208771 0.061 1 2
H(94C) 0.94041 0.783595 1.105037 0.065 1 2
H(95A) 0.7483 0.835308 1.095752 0.044 1 2
H(95B) 0.539314 0.822002 1.084501 0.044 1 2
H(96A) 0.598572 0.78441 0.930047 0.054 1 2
H(96B) 0.466317 0.674859 0.91854 0.044 1 2
H(96C) 0.664781 0.694177 0.931659 0.048 1 2
H(97A) 0.449284 0.592163 0.997939 0.041 1 2
H(97B) 0.481844 0.59577 1.110121 0.045 1 2
H(98A) 0.212546 0.61958 1.059407 0.077 1 2
H(98B) 0.310847 0.717428 1.036331 0.059 1 2
H(98C) 0.331065 0.730094 1.145719 0.065 1 2
H(15) 1.019508 0.902501 0.97203 0.042 1 2
H(16) 0.884237 0.717892 0.904172 0.039 1 2
H(18) 1.245269 0.665605 0.773044 0.037 1 2
H(19) 1.378433 0.842093 0.842249 0.039 1 2
H(22) 0.661203 0.25783 0.697223 0.043 1 2
H(23) 0.619113 0.088488 0.591516 0.045 1 2
H(25) 1.004811 0.179371 0.4952 0.043 1 2
H(26) 1.045387 0.355521 0.603028 0.041 1 2
H(6A) 0.848963 0.567283 0.791504 0.036 1 2
H(7A) 0.775328 0.427485 0.730899 0.036 1 2
H(2) 0.769826 0.921468 0.84309 0.036 1 2
H(3) 0.701273 0.738175 0.775022 0.033 1 2
H(5) 0.241923 0.700486 0.576258 0.037 1 2
H(6) 0.311918 0.873776 0.638369 0.039 1 2
H(9) 0.464255 0.303674 0.554732 0.036 1 2
H(10) 0.339989 0.126197 0.442187 0.038 1 2
H(12) -0.063743 0.180844 0.288401 0.043 1 2
H(13) 0.061353 0.358629 0.400181 0.04 1 2
H(2A) 0.49973 0.590301 0.694485 0.041 1 2
H(3A) 0.422742 0.445148 0.620127 0.04 1 2
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
_geom_angle_publ_flag
O(5) N(5) O(6) 123.63(7) 1_555 1_555 1_555 yes
O(5) N(5) C(14) 118.52(5) 1_555 1_555 1_555 yes
O(6) N(5) C(14) 117.84(6) 1_555 1_555 1_555 yes
C(17) N(6) C(20) 130.53(4) 1_555 1_555 1_555 yes
C(17) N(6) H(6A) 114.93(4) 1_555 1_555 1_555 yes
C(20) N(6) H(6A) 114.40(4) 1_555 1_555 1_555 yes
C(20) N(7) C(21) 128.62(4) 1_555 1_555 1_555 yes
C(20) N(7) H(7A) 115.07(3) 1_555 1_555 1_555 yes
C(21) N(7) H(7A) 116.06(4) 1_555 1_555 1_555 yes
O(7) N(8) O(8) 123.50(6) 1_555 1_555 1_555 yes
O(7) N(8) C(24) 118.24(5) 1_555 1_555 1_555 yes
O(8) N(8) C(24) 118.23(5) 1_555 1_555 1_555 yes
O(1) N(1) O(2) 123.49(8) 1_555 1_555 1_555 yes
O(1) N(1) C(1) 117.92(6) 1_555 1_555 1_555 yes
O(2) N(1) C(1) 118.58(6) 1_555 1_555 1_555 yes
C(4) N(2) C(7) 129.61(4) 1_555 1_555 1_555 yes
C(4) N(2) H(2A) 114.58(4) 1_555 1_555 1_555 yes
C(7) N(2) H(2A) 115.29(4) 1_555 1_555 1_555 yes
C(7) N(3) C(8) 129.87(4) 1_555 1_555 1_555 yes
C(7) N(3) H(3A) 118.28(4) 1_555 1_555 1_555 yes
C(8) N(3) H(3A) 110.89(4) 1_555 1_555 1_555 yes
O(3) N(4) O(4) 123.27(7) 1_555 1_555 1_555 yes
O(3) N(4) C(11) 118.41(6) 1_555 1_555 1_555 yes
O(4) N(4) C(11) 118.32(6) 1_555 1_555 1_555 yes
C(92) C(91) H(91A) 112.14(5) 1_555 1_555 1_555 yes
C(92) C(91) H(91B) 110.96(5) 1_555 1_555 1_555 yes
H(91A) C(91) H(91B) 110.06(4) 1_555 1_555 1_555 yes
C(91) C(92) H(92A) 107.66(5) 1_555 1_555 1_555 yes
C(91) C(92) H(92B) 114.73(5) 1_555 1_555 1_555 yes
C(91) C(92) H(92C) 110.76(5) 1_555 1_555 1_555 yes
H(92A) C(92) H(92B) 100.11(5) 1_555 1_555 1_555 yes
H(92A) C(92) H(92C) 115.98(6) 1_555 1_555 1_555 yes
H(92B) C(92) H(92C) 107.40(5) 1_555 1_555 1_555 yes
C(94) C(93) H(93A) 115.40(7) 1_555 1_555 1_555 yes
C(94) C(93) H(93B) 110.41(8) 1_555 1_555 1_555 yes
H(93A) C(93) H(93B) 108.19(5) 1_555 1_555 1_555 yes
C(93) C(94) H(94A) 107.76(12) 1_555 1_555 1_555 yes
C(93) C(94) H(94B) 108.40(9) 1_555 1_555 1_555 yes
C(93) C(94) H(94C) 115.23(9) 1_555 1_555 1_555 yes
H(94A) C(94) H(94B) 110.49(11) 1_555 1_555 1_555 yes
H(94A) C(94) H(94C) 111.81(11) 1_555 1_555 1_555 yes
H(94B) C(94) H(94C) 103.03(14) 1_555 1_555 1_555 yes
C(96) C(95) H(95A) 108.35(5) 1_555 1_555 1_555 yes
C(96) C(95) H(95B) 113.43(5) 1_555 1_555 1_555 yes
H(95A) C(95) H(95B) 111.06(4) 1_555 1_555 1_555 yes
C(95) C(96) H(96A) 106.48(4) 1_555 1_555 1_555 yes
C(95) C(96) H(96B) 112.06(5) 1_555 1_555 1_555 yes
C(95) C(96) H(96C) 114.77(5) 1_555 1_555 1_555 yes
H(96A) C(96) H(96B) 115.43(5) 1_555 1_555 1_555 yes
H(96A) C(96) H(96C) 101.97(5) 1_555 1_555 1_555 yes
H(96B) C(96) H(96C) 105.95(5) 1_555 1_555 1_555 yes
C(98) C(97) H(97A) 111.37(7) 1_555 1_555 1_555 yes
C(98) C(97) H(97B) 116.39(7) 1_555 1_555 1_555 yes
H(97A) C(97) H(97B) 103.40(5) 1_555 1_555 1_555 yes
C(97) C(98) H(98A) 111.52(13) 1_555 1_555 1_555 yes
C(97) C(98) H(98B) 109.38(7) 1_555 1_555 1_555 yes
C(97) C(98) H(98C) 114.52(9) 1_555 1_555 1_555 yes
H(98A) C(98) H(98B) 118.18(10) 1_555 1_555 1_555 yes
H(98A) C(98) H(98C) 101.99(8) 1_555 1_555 1_555 yes
H(98B) C(98) H(98C) 100.79(14) 1_555 1_555 1_555 yes
N(5) C(14) C(15) 119.27(4) 1_555 1_555 1_555 yes
N(5) C(14) C(19) 118.85(4) 1_555 1_555 1_555 yes
C(15) C(14) C(19) 121.86(4) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 118.25(4) 1_555 1_555 1_555 yes
C(14) C(15) H(15) 118.38(4) 1_555 1_555 1_555 yes
C(16) C(15) H(15) 123.36(5) 1_555 1_555 1_555 yes
C(15) C(16) C(17) 121.22(4) 1_555 1_555 1_555 yes
C(15) C(16) H(16) 121.72(4) 1_555 1_555 1_555 yes
C(17) C(16) H(16) 117.04(4) 1_555 1_555 1_555 yes
N(6) C(17) C(16) 115.78(4) 1_555 1_555 1_555 yes
N(6) C(17) C(18) 124.72(3) 1_555 1_555 1_555 yes
C(16) C(17) C(18) 119.35(3) 1_555 1_555 1_555 yes
C(17) C(18) C(19) 119.68(4) 1_555 1_555 1_555 yes
C(17) C(18) H(18) 121.82(4) 1_555 1_555 1_555 yes
C(19) C(18) H(18) 118.43(4) 1_555 1_555 1_555 yes
C(14) C(19) C(18) 119.61(4) 1_555 1_555 1_555 yes
C(14) C(19) H(19) 121.38(4) 1_555 1_555 1_555 yes
C(18) C(19) H(19) 119.00(4) 1_555 1_555 1_555 yes
S(2) C(20) N(6) 124.89(3) 1_555 1_555 1_555 yes
S(2) C(20) N(7) 124.59(3) 1_555 1_555 1_555 yes
N(6) C(20) N(7) 110.41(4) 1_555 1_555 1_555 yes
N(7) C(21) C(22) 117.43(4) 1_555 1_555 1_555 yes
N(7) C(21) C(26) 122.93(4) 1_555 1_555 1_555 yes
C(22) C(21) C(26) 119.51(3) 1_555 1_555 1_555 yes
C(21) C(22) C(23) 120.98(4) 1_555 1_555 1_555 yes
C(21) C(22) H(22) 122.25(4) 1_555 1_555 1_555 yes
C(23) C(22) H(22) 116.76(4) 1_555 1_555 1_555 yes
C(22) C(23) C(24) 118.20(4) 1_555 1_555 1_555 yes
C(22) C(23) H(23) 119.30(5) 1_555 1_555 1_555 yes
C(24) C(23) H(23) 122.49(4) 1_555 1_555 1_555 yes
N(8) C(24) C(23) 119.55(4) 1_555 1_555 1_555 yes
N(8) C(24) C(25) 118.55(4) 1_555 1_555 1_555 yes
C(23) C(24) C(25) 121.85(4) 1_555 1_555 1_555 yes
C(24) C(25) C(26) 119.58(4) 1_555 1_555 1_555 yes
C(24) C(25) H(25) 119.64(4) 1_555 1_555 1_555 yes
C(26) C(25) H(25) 120.70(4) 1_555 1_555 1_555 yes
C(21) C(26) C(25) 119.84(4) 1_555 1_555 1_555 yes
C(21) C(26) H(26) 118.74(4) 1_555 1_555 1_555 yes
C(25) C(26) H(26) 121.29(4) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 119.18(5) 1_555 1_555 1_555 yes
N(1) C(1) C(6) 119.23(5) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 121.58(4) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 118.50(4) 1_555 1_555 1_555 yes
C(1) C(2) H(2) 118.72(4) 1_555 1_555 1_555 yes
C(3) C(2) H(2) 122.78(4) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 121.07(4) 1_555 1_555 1_555 yes
C(2) C(3) H(3) 119.76(4) 1_555 1_555 1_555 yes
C(4) C(3) H(3) 119.12(4) 1_555 1_555 1_555 yes
N(2) C(4) C(3) 116.31(4) 1_555 1_555 1_555 yes
N(2) C(4) C(5) 124.11(4) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119.46(4) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 119.55(5) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 123.02(4) 1_555 1_555 1_555 yes
C(6) C(5) H(5) 117.43(4) 1_555 1_555 1_555 yes
C(1) C(6) C(5) 119.80(4) 1_555 1_555 1_555 yes
C(1) C(6) H(6) 123.52(5) 1_555 1_555 1_555 yes
C(5) C(6) H(6) 116.59(5) 1_555 1_555 1_555 yes
S(1) C(7) N(2) 124.74(3) 1_555 1_555 1_555 yes
S(1) C(7) N(3) 124.90(3) 1_555 1_555 1_555 yes
N(2) C(7) N(3) 110.27(4) 1_555 1_555 1_555 yes
N(3) C(8) C(9) 116.05(4) 1_555 1_555 1_555 yes
N(3) C(8) C(13) 124.34(4) 1_555 1_555 1_555 yes
C(9) C(8) C(13) 119.49(4) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 120.95(4) 1_555 1_555 1_555 yes
C(8) C(9) H(9) 119.61(4) 1_555 1_555 1_555 yes
C(10) C(9) H(9) 119.42(4) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 118.46(4) 1_555 1_555 1_555 yes
C(9) C(10) H(10) 120.20(4) 1_555 1_555 1_555 yes
C(11) C(10) H(10) 121.32(4) 1_555 1_555 1_555 yes
N(4) C(11) C(10) 118.94(5) 1_555 1_555 1_555 yes
N(4) C(11) C(12) 119.19(5) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 121.87(4) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 119.55(5) 1_555 1_555 1_555 yes
C(11) C(12) H(12) 120.60(4) 1_555 1_555 1_555 yes
C(13) C(12) H(12) 119.85(5) 1_555 1_555 1_555 yes
C(8) C(13) C(12) 119.66(5) 1_555 1_555 1_555 yes
C(8) C(13) H(13) 120.66(4) 1_555 1_555 1_555 yes
C(12) C(13) H(13) 119.59(5) 1_555 1_555 1_555 yes
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
_geom_bond_publ_flag
S(2) C(20) 1.6727(4) 1_555 1_555 yes
S(1) C(7) 1.6631(4) 1_555 1_555 yes
O(5) N(5) 1.2300(9) 1_555 1_555 yes
O(6) N(5) 1.2322(8) 1_555 1_555 yes
O(7) N(8) 1.2312(9) 1_555 1_555 yes
O(8) N(8) 1.2285(8) 1_555 1_555 yes
O(1) N(1) 1.2284(9) 1_555 1_555 yes
O(2) N(1) 1.2258(10) 1_555 1_555 yes
O(3) N(4) 1.2280(10) 1_555 1_555 yes
O(4) N(4) 1.2276(9) 1_555 1_555 yes
N(5) C(14) 1.4558(6) 1_555 1_555 yes
N(6) C(17) 1.3934(5) 1_555 1_555 yes
N(6) C(20) 1.3631(5) 1_555 1_555 yes
N(6) H(6A) 1.0090(4) 1_555 1_555 yes
N(7) C(20) 1.3704(5) 1_555 1_555 yes
N(7) C(21) 1.3981(5) 1_555 1_555 yes
N(7) H(7A) 1.0090(4) 1_555 1_555 yes
N(8) C(24) 1.4593(6) 1_555 1_555 yes
N(1) C(1) 1.4588(7) 1_555 1_555 yes
N(2) C(4) 1.3970(6) 1_555 1_555 yes
N(2) C(7) 1.3716(6) 1_555 1_555 yes
N(2) H(2A) 1.0090(5) 1_555 1_555 yes
N(3) C(7) 1.3652(6) 1_555 1_555 yes
N(3) C(8) 1.3958(6) 1_555 1_555 yes
N(3) H(3A) 1.0090(5) 1_555 1_555 yes
N(4) C(11) 1.4584(7) 1_555 1_555 yes
C(91) C(92) 1.5096(7) 1_555 1_555 yes
C(91) H(91A) 1.0920(7) 1_555 1_555 yes
C(91) H(91B) 1.0920(6) 1_555 1_555 yes
C(92) H(92A) 1.0590(5) 1_555 1_555 yes
C(92) H(92B) 1.0590(7) 1_555 1_555 yes
C(92) H(92C) 1.0590(7) 1_555 1_555 yes
C(93) C(94) 1.5228(13) 1_555 1_555 yes
C(93) H(93A) 1.0920(6) 1_555 1_555 yes
C(93) H(93B) 1.0920(6) 1_555 1_555 yes
C(94) H(94A) 1.0590(14) 1_555 1_555 yes
C(94) H(94B) 1.0590(12) 1_555 1_555 yes
C(94) H(94C) 1.0590(18) 1_555 1_555 yes
C(95) C(96) 1.5130(7) 1_555 1_555 yes
C(95) H(95A) 1.0920(6) 1_555 1_555 yes
C(95) H(95B) 1.0920(6) 1_555 1_555 yes
C(96) H(96A) 1.0590(5) 1_555 1_555 yes
C(96) H(96B) 1.0590(6) 1_555 1_555 yes
C(96) H(96C) 1.0590(7) 1_555 1_555 yes
C(97) C(98) 1.5140(13) 1_555 1_555 yes
C(97) H(97A) 1.0920(6) 1_555 1_555 yes
C(97) H(97B) 1.0920(6) 1_555 1_555 yes
C(98) H(98A) 1.0590(13) 1_555 1_555 yes
C(98) H(98B) 1.0590(15) 1_555 1_555 yes
C(98) H(98C) 1.0590(13) 1_555 1_555 yes
C(14) C(15) 1.3931(7) 1_555 1_555 yes
C(14) C(19) 1.3870(6) 1_555 1_555 yes
C(15) C(16) 1.3840(6) 1_555 1_555 yes
C(15) H(15) 1.0830(4) 1_555 1_555 yes
C(16) C(17) 1.4061(5) 1_555 1_555 yes
C(16) H(16) 1.0830(5) 1_555 1_555 yes
C(17) C(18) 1.4018(6) 1_555 1_555 yes
C(18) C(19) 1.3924(6) 1_555 1_555 yes
C(18) H(18) 1.0830(4) 1_555 1_555 yes
C(19) H(19) 1.0830(5) 1_555 1_555 yes
C(21) C(22) 1.4029(5) 1_555 1_555 yes
C(21) C(26) 1.3988(6) 1_555 1_555 yes
C(22) C(23) 1.3892(6) 1_555 1_555 yes
C(22) H(22) 1.0830(5) 1_555 1_555 yes
C(23) C(24) 1.3910(7) 1_555 1_555 yes
C(23) H(23) 1.0830(4) 1_555 1_555 yes
C(24) C(25) 1.3882(6) 1_555 1_555 yes
C(25) C(26) 1.3873(6) 1_555 1_555 yes
C(25) H(25) 1.0830(5) 1_555 1_555 yes
C(26) H(26) 1.0830(4) 1_555 1_555 yes
C(1) C(2) 1.3894(7) 1_555 1_555 yes
C(1) C(6) 1.3910(8) 1_555 1_555 yes
C(2) C(3) 1.3877(6) 1_555 1_555 yes
C(2) H(2) 1.0830(5) 1_555 1_555 yes
C(3) C(4) 1.4033(6) 1_555 1_555 yes
C(3) H(3) 1.0830(4) 1_555 1_555 yes
C(4) C(5) 1.4038(6) 1_555 1_555 yes
C(5) C(6) 1.3911(7) 1_555 1_555 yes
C(5) H(5) 1.0830(5) 1_555 1_555 yes
C(6) H(6) 1.0830(5) 1_555 1_555 yes
C(8) C(9) 1.4029(6) 1_555 1_555 yes
C(8) C(13) 1.4047(7) 1_555 1_555 yes
C(9) C(10) 1.3859(6) 1_555 1_555 yes
C(9) H(9) 1.0830(5) 1_555 1_555 yes
C(10) C(11) 1.3900(7) 1_555 1_555 yes
C(10) H(10) 1.0830(5) 1_555 1_555 yes
C(11) C(12) 1.3877(7) 1_555 1_555 yes
C(12) C(13) 1.3904(7) 1_555 1_555 yes
C(12) H(12) 1.0830(5) 1_555 1_555 yes
C(13) H(13) 1.0830(5) 1_555 1_555 yes
