#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205629.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_7205629
loop_
_publ_author_name
'Leśniewska, Barbara'
'Danylyuk, Oksana'
'Suwinska, Kinga'
'Wojciechowski, Tomasz'
'Coleman, Anthony W.'
_publ_section_title
;
 Supramolecular versatility in the solid-state complexes of
 para-sulphonatocalix[4]arene with phenanthroline
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3265
_journal_paper_doi               10.1039/c0ce00515k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C82 H62.5 N9 O32.8 S4'
_chemical_formula_weight         1827.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.677(2)
_cell_angle_beta                 115.325(2)
_cell_angle_gamma                105.537(2)
_cell_formula_units_Z            2
_cell_length_a                   16.5101(5)
_cell_length_b                   17.2117(8)
_cell_length_c                   18.3538(9)
_cell_measurement_reflns_used    8013
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.75
_cell_volume                     4325.9(3)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9927
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1893
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         9927
_refine_ls_number_restraints     632
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.1051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0768P)²+21.2166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2496
_reflns_number_gt                7209
_reflns_number_total             9927
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0ce00515k.txt
_cod_data_source_block           phen_sobota
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1B S 0.07469(16) 0.30989(14) 0.73420(13) 0.0524(6) Uani 1 1 d . . .
S1C S 0.29038(16) 0.00310(14) 0.76651(13) 0.0512(6) Uani 1 1 d . . .
S1A S 0.20577(16) 0.54219(14) 1.13952(15) 0.0591(6) Uani 1 1 d . . .
O2A O 0.2773(5) 0.5734(4) 1.2274(4) 0.100(3) Uani 1 1 d . . .
O3A O 0.2480(6) 0.5567(4) 1.0867(5) 0.104(3) Uani 1 1 d . . .
O4A O 0.1289(4) 0.5730(3) 1.1224(4) 0.0607(16) Uani 1 1 d . . .
S1D S 0.54653(15) 0.29470(15) 1.21300(14) 0.0571(6) Uani 1 1 d . . .
O1C O 0.0530(3) 0.0125(3) 0.9308(3) 0.0458(13) Uani 1 1 d . . .
H1C H 0.0863 0.0254 0.9836 0.069 Uiso 1 1 calc R . .
O1A O 0.0314(4) 0.1704(3) 1.0528(3) 0.0518(14) Uani 1 1 d . . .
H1A H -0.0073 0.1493 1.0005 0.078 Uiso 1 1 calc R . .
O1D O 0.1416(4) 0.0822(3) 1.0951(4) 0.0504(14) Uani 1 1 d . . .
H1D H 0.1061 0.1105 1.0881 0.076 Uiso 1 1 calc R . .
O1B O -0.1015(4) 0.0735(4) 0.8752(4) 0.0623(16) Uani 1 1 d . . .
H1B H -0.0778 0.0362 0.8846 0.093 Uiso 1 1 calc R . .
O2C O 0.2312(4) -0.0588(4) 0.6845(3) 0.0643(16) Uani 1 1 d . . .
O4C O 0.3727(4) -0.0150(4) 0.8207(4) 0.0640(16) Uani 1 1 d . . .
C1B C -0.0421(5) 0.2119(4) 0.8692(4) 0.0372(18) Uani 1 1 d . . .
C5C C 0.2018(5) 0.0067(4) 0.9408(4) 0.0350(17) Uani 1 1 d . . .
N1Y N 0.9657(5) 0.4688(4) 0.3652(4) 0.0471(16) Uani 1 1 d . . .
O3C O 0.3198(4) 0.0900(4) 0.7621(4) 0.0645(16) Uani 1 1 d . . .
N2Y N 1.1322(5) 0.5084(4) 0.5159(4) 0.0491(17) Uani 1 1 d . . .
H2Y H 1.1194 0.5470 0.4912 0.059 Uiso 1 1 calc R . .
C1D C 0.2867(5) 0.1012(5) 1.0910(4) 0.0375(18) Uani 1 1 d . . .
O3D O 0.5700(4) 0.2739(4) 1.1466(4) 0.0596(15) Uani 1 1 d . . .
C3B C 0.0260(5) 0.2387(5) 0.7786(4) 0.0370(18) Uani 1 1 d . . .
C6D C 0.2344(5) 0.1351(5) 1.1193(5) 0.043(2) Uani 1 1 d . . .
C6B C -0.0554(5) 0.1263(5) 0.8435(5) 0.0406(19) Uani 1 1 d . . .
C2D C 0.3808(5) 0.1532(5) 1.1166(4) 0.0414(19) Uani 1 1 d . . .
H2D H 0.4173 0.1326 1.0959 0.050 Uiso 1 1 calc R . .
C7C C 0.2466(5) 0.0122(5) 1.0335(4) 0.0381(18) Uani 1 1 d . . .
H7C1 H 0.1971 -0.0242 1.0435 0.046 Uiso 1 1 calc R . .
H7C2 H 0.2991 -0.0100 1.0480 0.046 Uiso 1 1 calc R . .
C3D C 0.4213(6) 0.2335(5) 1.1709(4) 0.047(2) Uani 1 1 d . . .
C2C C 0.1238(5) -0.0025(5) 0.7699(5) 0.0439(19) Uani 1 1 d . . .
H2C H 0.0972 -0.0072 0.7114 0.053 Uiso 1 1 calc R . .
O2B O 0.0852(4) 0.3931(3) 0.7780(4) 0.0639(16) Uani 1 1 d . . .
C6A C 0.0723(5) 0.2557(5) 1.0720(4) 0.0398(19) Uani 1 1 d . . .
C6C C 0.1099(5) 0.0088(5) 0.8954(5) 0.0428(19) Uani 1 1 d . . .
C1A C 0.1605(5) 0.3006(5) 1.1464(5) 0.0406(19) Uani 1 1 d . . .
O4B O 0.0060(5) 0.2829(4) 0.6460(4) 0.082(2) Uani 1 1 d . . .
C4D C 0.3678(5) 0.2662(5) 1.1985(5) 0.049(2) Uani 1 1 d . . .
H4D H 0.3968 0.3224 1.2356 0.058 Uiso 1 1 calc R . .
C2A C 0.1993(5) 0.3874(5) 1.1670(5) 0.046(2) Uani 1 1 d . . .
H2A H 0.2587 0.4187 1.2177 0.055 Uiso 1 1 calc R . .
C3C C 0.2168(5) -0.0015(5) 0.8147(5) 0.0434(19) Uani 1 1 d . . .
O3B O 0.1667(4) 0.3047(4) 0.7511(4) 0.0714(18) Uani 1 1 d . . .
C1Y C 0.9805(5) 0.4055(5) 0.4006(5) 0.0411(19) Uani 1 1 d . . .
C1C C 0.0693(5) 0.0035(4) 0.8093(5) 0.0388(18) Uani 1 1 d . . .
C5Y C 0.8850(6) 0.4468(6) 0.2928(5) 0.050(2) Uani 1 1 d . . .
H5Y H 0.8742 0.4897 0.2671 0.060 Uiso 1 1 calc R . .
C7B C -0.0308(5) 0.0061(5) 0.7631(5) 0.0452(19) Uani 1 1 d . . .
H7B1 H -0.0571 -0.0153 0.7013 0.054 Uiso 1 1 calc R . .
H7B2 H -0.0744 -0.0309 0.7783 0.054 Uiso 1 1 calc R . .
C3A C 0.1528(6) 0.4301(5) 1.1146(5) 0.045(2) Uani 1 1 d . . .
C7A C -0.0657(5) 0.2473(5) 0.9346(4) 0.0416(19) Uani 1 1 d . . .
H7A1 H -0.1009 0.2849 0.9147 0.050 Uiso 1 1 calc R . .
H7A2 H -0.1081 0.2004 0.9424 0.050 Uiso 1 1 calc R . .
C2Y C 0.9168(6) 0.3215(5) 0.3624(5) 0.049(2) Uani 1 1 d . . .
C4A C 0.0671(5) 0.3840(5) 1.0404(5) 0.0434(19) Uani 1 1 d . . .
H4A H 0.0362 0.4130 1.0041 0.052 Uiso 1 1 calc R . .
C4B C 0.0134(5) 0.1545(5) 0.7553(4) 0.045(2) Uani 1 1 d . . .
H4B H 0.0327 0.1358 0.7162 0.054 Uiso 1 1 calc R . .
O4D O 0.5595(4) 0.3827(4) 1.2389(4) 0.0795(19) Uani 1 1 d . . .
O2D O 0.5959(4) 0.2687(5) 1.2852(4) 0.097(2) Uani 1 1 d . . .
C6Y C 1.0682(5) 0.4278(5) 0.4785(5) 0.0421(19) Uani 1 1 d . . .
C4C C 0.2548(5) 0.0026(5) 0.8994(5) 0.0440(19) Uani 1 1 d . . .
H4C H 0.3180 0.0027 0.9297 0.053 Uiso 1 1 calc R . .
C2B C -0.0016(5) 0.2665(5) 0.8342(4) 0.0380(18) Uani 1 1 d . . .
H2B H 0.0068 0.3245 0.8497 0.046 Uiso 1 1 calc R . .
C5B C -0.0266(5) 0.0961(5) 0.7868(5) 0.0406(19) Uani 1 1 d . . .
C12Y C 1.1730(7) 0.3917(7) 0.5936(6) 0.066(3) Uani 1 1 d . . .
H12Y H 1.1881 0.3511 0.6213 0.080 Uiso 1 1 calc R . .
C5D C 0.2728(5) 0.2188(5) 1.1730(4) 0.0411(19) Uani 1 1 d . . .
C7D C 0.2147(6) 0.2545(5) 1.2030(5) 0.049(2) Uani 1 1 d . . .
H7D1 H 0.2586 0.2944 1.2609 0.059 Uiso 1 1 calc R . .
H7D2 H 0.1673 0.2076 1.2062 0.059 Uiso 1 1 calc R . .
C7Y C 1.0870(6) 0.3661(5) 0.5170(5) 0.045(2) Uani 1 1 d . . .
C3Y C 0.8313(6) 0.3019(6) 0.2865(5) 0.062(2) Uani 1 1 d . . .
H3Y H 0.7853 0.2456 0.2594 0.074 Uiso 1 1 calc R . .
C11Y C 1.2353(7) 0.4738(7) 0.6290(6) 0.073(3) Uani 1 1 d . . .
H11Y H 1.2934 0.4910 0.6813 0.087 Uiso 1 1 calc R . .
C10Y C 1.2123(7) 0.5316(6) 0.5873(6) 0.063(2) Uani 1 1 d . . .
H10Y H 1.2555 0.5890 0.6109 0.076 Uiso 1 1 calc R . .
C9Y C 0.9404(7) 0.2596(6) 0.4031(6) 0.068(3) Uani 1 1 d . . .
H9Y H 0.8980 0.2019 0.3768 0.082 Uiso 1 1 calc R . .
C4Y C 0.8150(6) 0.3658(6) 0.2516(5) 0.058(2) Uani 1 1 d . . .
H4Y H 0.7572 0.3545 0.2007 0.070 Uiso 1 1 calc R . .
C8Y C 1.0216(7) 0.2815(6) 0.4781(6) 0.061(2) Uani 1 1 d . . .
H8Y H 1.0347 0.2396 0.5046 0.073 Uiso 1 1 calc R . .
C6Z C 0.0774(7) 0.3844(6) 0.2750(6) 0.055(2) Uani 1 1 d . . .
C1Z C -0.0100(7) 0.3557(6) 0.1979(6) 0.053(2) Uani 1 1 d . . .
N2Z N 0.1326(6) 0.4684(5) 0.3110(5) 0.067(2) Uani 1 1 d . . .
H2Z H 0.1110 0.5037 0.2857 0.080 Uiso 1 1 calc R . .
N1Z N -0.0347(6) 0.4130(5) 0.1590(6) 0.070(2) Uani 1 1 d . . .
C2Z C -0.0652(7) 0.2694(6) 0.1662(6) 0.064(3) Uani 1 1 d . . .
C7Z C 0.1098(8) 0.3272(7) 0.3180(6) 0.066(3) Uani 1 1 d . . .
C11Z C 0.2519(8) 0.4470(9) 0.4259(7) 0.080(3) Uani 1 1 d . . .
H11Z H 0.3118 0.4693 0.4772 0.096 Uiso 1 1 calc R . .
C5Z C -0.1160(9) 0.3830(8) 0.0848(8) 0.078(3) Uani 1 1 d . . .
H5Z H -0.1343 0.4218 0.0556 0.093 Uiso 1 1 calc R . .
C3Z C -0.1480(9) 0.2419(8) 0.0905(8) 0.092(4) Uani 1 1 d . . .
H3Z H -0.1868 0.1832 0.0672 0.111 Uiso 1 1 calc R . .
C8Z C 0.0504(10) 0.2410(7) 0.2830(8) 0.083(3) Uani 1 1 d . . .
H8Z H 0.0696 0.2018 0.3113 0.100 Uiso 1 1 calc R . .
C9Z C -0.0335(9) 0.2133(6) 0.2099(8) 0.076(3) Uani 1 1 d . . .
H9Z H -0.0724 0.1546 0.1871 0.091 Uiso 1 1 calc R . .
C12Z C 0.1988(10) 0.3615(9) 0.3944(8) 0.090(3) Uani 1 1 d . . .
H12Z H 0.2223 0.3249 0.4244 0.108 Uiso 1 1 calc R . .
C4Z C -0.1770(8) 0.2958(8) 0.0471(8) 0.086(3) Uani 1 1 d . . .
H4Z H -0.2350 0.2761 -0.0057 0.103 Uiso 1 1 calc R . .
C10Z C 0.2173(8) 0.5005(8) 0.3821(7) 0.082(3) Uani 1 1 d . . .
H10Z H 0.2538 0.5597 0.4028 0.098 Uiso 1 1 calc R . .
C5A C 0.0248(5) 0.2964(5) 1.0175(4) 0.0380(18) Uani 1 1 d . . .
O1W O 0.0991(5) 0.5999(4) 0.2603(4) 0.0747(18) Uani 1 1 d . . .
O2W O 0.5118(5) 0.2144(5) 0.8760(5) 0.083(2) Uani 1 1 d D . .
H2W1 H 0.457(4) 0.183(7) 0.864(8) 0.124 Uiso 1 1 d D . .
H2W2 H 0.542(8) 0.183(7) 0.892(8) 0.124 Uiso 1 1 d D . .
O3W O 0.5751(5) 0.0935(5) 0.9356(5) 0.097(2) Uani 1 1 d . . .
O4W O 0.2292(5) 0.1957(4) 0.6876(5) 0.090(2) Uani 1 1 d . . .
O5W O -0.1373(6) 0.3467(5) 0.5330(5) 0.101(2) Uani 1 1 d . . .
O6W O 0.1030(7) 0.1058(5) 0.5168(6) 0.127(3) Uani 1 1 d . . .
O7W O 0.5445(6) 0.3073(5) 0.7715(5) 0.117(3) Uani 1 1 d . . .
O8W O 0.3798(7) -0.1434(5) 0.9009(5) 0.115(3) Uani 1 1 d . . .
O9W O 0.7197(6) 0.2029(5) 0.3869(6) 0.126(3) Uani 1 1 d . . .
O10W O 0.3684(6) 0.3080(6) 0.6637(6) 0.130(3) Uani 1 1 d . . .
O11W O 0.0960(7) -0.0512(5) 0.5338(5) 0.138(4) Uani 1 1 d . . .
N1X N 0.5575(5) 0.3604(4) 1.0003(4) 0.0558(18) Uani 1 1 d D . .
H1X H 0.5270 0.3091 0.9640 0.067 Uiso 1 1 calc R . .
N2X N 0.3714(5) 0.2684(4) 0.9472(4) 0.0501(17) Uani 1 1 d D . .
C1X C 0.5108(5) 0.3937(5) 1.0332(4) 0.047(2) Uani 1 1 d D . .
C2X C 0.5585(6) 0.4720(5) 1.0924(5) 0.053(2) Uani 1 1 d D . .
C3X C 0.6565(6) 0.5164(6) 1.1162(6) 0.067(3) Uani 1 1 d D . .
H3X H 0.6914 0.5712 1.1566 0.081 Uiso 1 1 calc R . .
C4X C 0.6993(6) 0.4799(6) 1.0809(6) 0.073(3) Uani 1 1 d D . .
H4X H 0.7654 0.5082 1.0981 0.088 Uiso 1 1 calc R . .
C5X C 0.6485(6) 0.4030(6) 1.0210(5) 0.064(2) Uani 1 1 d D . .
H5X H 0.6779 0.3794 0.9937 0.077 Uiso 1 1 calc R . .
C6X C 0.4118(5) 0.3436(5) 1.0055(4) 0.0427(19) Uani 1 1 d D . .
C7X C 0.3633(6) 0.3791(5) 1.0399(5) 0.051(2) Uani 1 1 d D . .
C8X C 0.4138(7) 0.4608(6) 1.1000(5) 0.066(3) Uani 1 1 d D . .
H8X H 0.3813 0.4845 1.1236 0.079 Uiso 1 1 calc R . .
C9X C 0.5079(7) 0.5066(6) 1.1250(5) 0.067(3) Uani 1 1 d D . .
H9X H 0.5394 0.5618 1.1644 0.080 Uiso 1 1 calc R . .
C10X C 0.2797(6) 0.2231(5) 0.9236(5) 0.056(2) Uani 1 1 d D . .
H10X H 0.2493 0.1687 0.8829 0.067 Uiso 1 1 calc R . .
C11X C 0.2270(6) 0.2516(6) 0.9557(5) 0.057(2) Uani 1 1 d D . .
H11X H 0.1626 0.2165 0.9379 0.068 Uiso 1 1 calc R . .
C12X C 0.2673(6) 0.3287(6) 1.0118(5) 0.059(2) Uani 1 1 d D . .
H12X H 0.2308 0.3492 1.0325 0.071 Uiso 1 1 calc R . .
O12W O -0.1636(14) 0.1458(9) 0.5581(10) 0.101(5) Uani 0.638(8) 1 d P A 1
N1Q N -0.245(2) 0.1292(9) 0.660(2) 0.075(5) Uani 0.638(8) 1 d PDU A 1
H1Q H -0.2244 0.1183 0.6241 0.090 Uiso 0.638(8) 1 calc PR A 1
N2Q N -0.251(2) -0.0287(9) 0.6014(16) 0.072(4) Uani 0.638(8) 1 d PDU A 1
C1Q C -0.2831(17) 0.0650(8) 0.6841(12) 0.067(4) Uani 0.638(8) 1 d PDU A 1
C2Q C -0.3209(19) 0.0801(11) 0.7363(15) 0.092(6) Uani 0.638(8) 1 d PDU A 1
C3Q C -0.313(4) 0.1641(13) 0.766(3) 0.116(9) Uani 0.638(8) 1 d PDU A 1
H3Q H -0.3384 0.1764 0.8025 0.139 Uiso 0.638(8) 1 calc PR A 1
C4Q C -0.2704(19) 0.2267(11) 0.7433(15) 0.113(7) Uani 0.638(8) 1 d PDU A 1
H4Q H -0.2640 0.2832 0.7642 0.136 Uiso 0.638(8) 1 calc PR A 1
C5Q C -0.2360(16) 0.2078(10) 0.6892(13) 0.101(6) Uani 0.638(8) 1 d PDU A 1
H5Q H -0.2060 0.2515 0.6726 0.121 Uiso 0.638(8) 1 calc PR A 1
C6Q C -0.2897(10) -0.0185(8) 0.6501(8) 0.065(3) Uani 0.638(8) 1 d PDU A 1
C7Q C -0.3379(12) -0.0868(9) 0.6701(9) 0.075(4) Uani 0.638(8) 1 d PDU A 1
C8Q C -0.3791(16) -0.0696(12) 0.7203(13) 0.098(6) Uani 0.638(8) 1 d PDU A 1
H8Q H -0.4154 -0.1153 0.7305 0.118 Uiso 0.638(8) 1 calc PR A 1
C9Q C -0.3687(12) 0.0110(11) 0.7552(9) 0.095(5) Uani 0.638(8) 1 d PDU A 1
H9Q H -0.3936 0.0207 0.7922 0.114 Uiso 0.638(8) 1 calc PR A 1
C10Q C -0.2578(11) -0.1066(9) 0.5696(9) 0.086(4) Uani 0.638(8) 1 d PDU A 1
H10Q H -0.2273 -0.1143 0.5368 0.103 Uiso 0.638(8) 1 calc PR A 1
C11Q C -0.3082(14) -0.1768(10) 0.5828(11) 0.092(5) Uani 0.638(8) 1 d PDU A 1
H11Q H -0.3152 -0.2317 0.5560 0.110 Uiso 0.638(8) 1 calc PR A 1
C12Q C -0.347(3) -0.1676(12) 0.633(2) 0.100(6) Uani 0.638(8) 1 d PDU A 1
H12Q H -0.3799 -0.2155 0.6429 0.120 Uiso 0.638(8) 1 calc PR A 1
O12A O 0.2569(16) 0.2105(13) 0.4894(12) 0.101(7) Uani 0.362(8) 1 d P A 2
O12B O -0.352(3) -0.1925(18) 0.606(3) 0.101(12) Uani 0.362(8) 1 d P A 2
N1Q1 N -0.3681(16) -0.0593(11) 0.6834(15) 0.057(5) Uani 0.362(8) 1 d PDU A 2
H1Q1 H -0.3515 -0.0931 0.6564 0.069 Uiso 0.362(8) 1 calc PR A 2
N2Q1 N -0.261(3) 0.0000(14) 0.611(3) 0.063(7) Uani 0.362(8) 1 d PDU A 2
C1Q1 C -0.3320(16) 0.0252(11) 0.6965(14) 0.060(5) Uani 0.362(8) 1 d PDU A 2
C2Q1 C -0.350(3) 0.0803(12) 0.745(2) 0.056(6) Uani 0.362(8) 1 d PDU A 2
C3Q1 C -0.4120(15) 0.0446(13) 0.7753(13) 0.063(5) Uani 0.362(8) 1 d PDU A 2
H3Q1 H -0.4279 0.0802 0.8074 0.076 Uiso 0.362(8) 1 calc PR A 2
C4Q1 C -0.4486(17) -0.0402(13) 0.7590(14) 0.070(6) Uani 0.362(8) 1 d PDU A 2
H4Q1 H -0.4887 -0.0639 0.7810 0.084 Uiso 0.362(8) 1 calc PR A 2
C5Q1 C -0.428(2) -0.0921(14) 0.7106(17) 0.065(7) Uani 0.362(8) 1 d PDU A 2
H5Q1 H -0.4568 -0.1518 0.6966 0.078 Uiso 0.362(8) 1 calc PR A 2
C6Q1 C -0.278(3) 0.0561(12) 0.656(2) 0.057(6) Uani 0.362(8) 1 d PDU A 2
C7Q1 C -0.240(5) 0.1446(14) 0.670(4) 0.060(8) Uani 0.362(8) 1 d PDU A 2
C8Q1 C -0.262(3) 0.1985(14) 0.719(2) 0.068(7) Uani 0.362(8) 1 d PDU A 2
H8Q1 H -0.2383 0.2576 0.7268 0.082 Uiso 0.362(8) 1 calc PR A 2
C9Q1 C -0.315(5) 0.1679(14) 0.755(4) 0.061(7) Uani 0.362(8) 1 d PDU A 2
H9Q1 H -0.3280 0.2057 0.7877 0.073 Uiso 0.362(8) 1 calc PR A 2
C101 C -0.2139(15) 0.0301(13) 0.5717(14) 0.065(6) Uani 0.362(8) 1 d PDU A 2
H101 H -0.2009 -0.0084 0.5394 0.079 Uiso 0.362(8) 1 calc PR A 2
C111 C -0.183(3) 0.1149(15) 0.575(2) 0.065(7) Uani 0.362(8) 1 d PDU A 2
H111 H -0.1528 0.1322 0.5434 0.078 Uiso 0.362(8) 1 calc PR A 2
C121 C -0.1948(15) 0.1722(13) 0.6238(14) 0.065(6) Uani 0.362(8) 1 d PDU A 2
H121 H -0.1732 0.2302 0.6269 0.078 Uiso 0.362(8) 1 calc PR A 2
N1R N 0.487(2) -0.1030(15) 0.453(2) 0.064(6) Uani 0.50 1 d PDU B -1
H1R H 0.4546 -0.1334 0.4734 0.076 Uiso 0.50 1 calc PR B -1
N2R N 0.4176(16) -0.0350(12) 0.5456(16) 0.059(5) Uani 0.50 1 d PDU B -1
C1R C 0.509(3) -0.0182(16) 0.474(3) 0.058(5) Uani 0.50 1 d PDU B -1
C2R C 0.558(2) 0.0297(14) 0.442(2) 0.064(5) Uani 0.50 1 d PDU B -1
C3R C 0.589(2) -0.0111(16) 0.3909(18) 0.069(6) Uani 0.50 1 d PDU B -1
H3R H 0.6261 0.0209 0.3704 0.083 Uiso 0.50 1 calc PR B -1
C4R C 0.565(2) -0.0962(17) 0.372(2) 0.076(7) Uani 0.50 1 d PDU B -1
H4R H 0.5840 -0.1243 0.3376 0.091 Uiso 0.50 1 calc PR B -1
C5R C 0.5125(19) -0.1414(17) 0.404(2) 0.072(7) Uani 0.50 1 d PDU B -1
H5R H 0.4945 -0.2011 0.3895 0.086 Uiso 0.50 1 calc PR B -1
C6R C 0.472(3) 0.0171(15) 0.524(3) 0.058(5) Uani 0.50 1 d PDU B -1
C7R C 0.493(3) 0.1055(16) 0.542(3) 0.056(5) Uani 0.50 1 d PDU B -1
C8R C 0.5511(12) 0.1545(12) 0.5148(10) 0.066(4) Uani 0.50 1 d PDU B -1
H8R H 0.5694 0.2143 0.5312 0.080 Uiso 0.50 1 calc PR B -1
C9R C 0.5820(12) 0.1183(11) 0.4654(10) 0.067(4) Uani 0.50 1 d PDU B -1
H9R H 0.6201 0.1528 0.4470 0.080 Uiso 0.50 1 calc PR B -1
C10R C 0.384(2) -0.0010(17) 0.5920(17) 0.068(6) Uani 0.50 1 d PDU B -1
H10R H 0.3445 -0.0370 0.6082 0.081 Uiso 0.50 1 calc PR B -1
C11R C 0.4054(18) 0.0861(17) 0.6170(17) 0.066(6) Uani 0.50 1 d PDU B -1
H11R H 0.3834 0.1088 0.6521 0.079 Uiso 0.50 1 calc PR B -1
C12R C 0.4570(16) 0.1377(16) 0.5915(18) 0.060(5) Uani 0.50 1 d PDU B -1
H12R H 0.4695 0.1966 0.6071 0.072 Uiso 0.50 1 calc PR B -1
O17W O 0.3831(14) -0.2240(11) 0.4932(11) 0.132(6) Uani 0.50 1 d P C -1
O14W O 0.4130(11) -0.3473(10) 0.5619(8) 0.120(6) Uani 0.572(10) 1 d P D 1
O16W O 0.4237(12) 0.3881(10) 1.4153(10) 0.133(6) Uani 0.572(10) 1 d P D 1
O15W O 0.4183(11) 0.5456(11) 1.3699(9) 0.121(6) Uani 0.572(10) 1 d P D 1
O13W O 1.4397(11) 0.4773(9) 0.6519(9) 0.110(5) Uani 0.572(10) 1 d P D 1
O14A O 0.479(2) -0.3452(13) 0.5231(15) 0.153(11) Uani 0.428(10) 1 d P D 2
O13A O 1.4206(17) 0.3852(12) 0.5663(11) 0.123(8) Uani 0.428(10) 1 d P D 2
O15A O 0.4132(15) 0.6456(15) 1.3917(11) 0.136(9) Uani 0.428(10) 1 d P D 2
O18W O 0.4572(14) 0.5567(10) 0.6226(11) 0.103(7) Uani 0.428(10) 1 d P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4B S1B O3B 113.4(4) . . ?
O4B S1B O2B 112.3(4) . . ?
O3B S1B O2B 112.2(4) . . ?
O4B S1B C3B 106.4(4) . . ?
O3B S1B C3B 106.6(3) . . ?
O2B S1B C3B 105.4(3) . . ?
O2C S1C O4C 112.8(4) . . ?
O2C S1C O3C 112.7(4) . . ?
O4C S1C O3C 111.4(4) . . ?
O2C S1C C3C 106.3(4) . . ?
O4C S1C C3C 107.3(4) . . ?
O3C S1C C3C 105.8(3) . . ?
O3A S1A O2A 111.8(5) . . ?
O3A S1A O4A 113.1(4) . . ?
O2A S1A O4A 112.1(4) . . ?
O3A S1A C3A 106.4(4) . . ?
O2A S1A C3A 106.6(4) . . ?
O4A S1A C3A 106.4(4) . . ?
O2D S1D O4D 110.7(5) . . ?
O2D S1D O3D 113.1(4) . . ?
O4D S1D O3D 113.5(4) . . ?
O2D S1D C3D 104.7(4) . . ?
O4D S1D C3D 107.2(4) . . ?
O3D S1D C3D 106.9(4) . . ?
C6C O1C H1C 109.5 . . ?
C6A O1A H1A 109.5 . . ?
C6D O1D H1D 109.5 . . ?
C6B O1B H1B 109.5 . . ?
C2B C1B C6B 117.7(7) . . ?
C2B C1B C7A 119.3(6) . . ?
C6B C1B C7A 123.0(6) . . ?
C4C C5C C6C 118.2(7) . . ?
C4C C5C C7C 119.3(6) . . ?
C6C C5C C7C 122.5(6) . . ?
C5Y N1Y C1Y 116.6(7) . . ?
C10Y N2Y C6Y 122.6(7) . . ?
C10Y N2Y H2Y 118.7 . . ?
C6Y N2Y H2Y 118.7 . . ?
C6D C1D C2D 117.6(7) . . ?
C6D C1D C7C 123.5(7) . . ?
C2D C1D C7C 118.9(6) . . ?
C2B C3B C4B 119.5(7) . . ?
C2B C3B S1B 120.0(6) . . ?
C4B C3B S1B 120.4(6) . . ?
C1D C6D O1D 117.1(7) . . ?
C1D C6D C5D 122.9(7) . . ?
O1D C6D C5D 120.0(7) . . ?
O1B C6B C1B 115.7(7) . . ?
O1B C6B C5B 122.5(6) . . ?
C1B C6B C5B 121.8(7) . . ?
C3D C2D C1D 121.0(7) . . ?
C3D C2D H2D 119.5 . . ?
C1D C2D H2D 119.5 . . ?
C1D C7C C5C 112.8(6) . . ?
C1D C7C H7C1 109.0 . . ?
C5C C7C H7C1 109.0 . . ?
C1D C7C H7C2 109.0 . . ?
C5C C7C H7C2 109.0 . . ?
H7C1 C7C H7C2 107.8 . . ?
C2D C3D C4D 120.4(7) . . ?
C2D C3D S1D 120.3(6) . . ?
C4D C3D S1D 119.1(6) . . ?
C1C C2C C3C 121.0(7) . . ?
C1C C2C H2C 119.5 . . ?
C3C C2C H2C 119.5 . . ?
O1A C6A C5A 119.1(7) . . ?
O1A C6A C1A 119.3(7) . . ?
C5A C6A C1A 121.7(8) . . ?
O1C C6C C5C 122.2(7) . . ?
O1C C6C C1C 116.0(7) . . ?
C5C C6C C1C 121.7(7) . . ?
C2A C1A C6A 118.8(7) . . ?
C2A C1A C7D 120.2(7) . . ?
C6A C1A C7D 121.0(7) . . ?
C5D C4D C3D 121.3(8) . . ?
C5D C4D H4D 119.3 . . ?
C3D C4D H4D 119.3 . . ?
C1A C2A C3A 120.9(7) . . ?
C1A C2A H2A 119.5 . . ?
C3A C2A H2A 119.5 . . ?
C4C C3C C2C 119.7(7) . . ?
C4C C3C S1C 119.8(6) . . ?
C2C C3C S1C 120.3(6) . . ?
N1Y C1Y C2Y 123.0(7) . . ?
N1Y C1Y C6Y 117.4(7) . . ?
C2Y C1Y C6Y 119.5(7) . . ?
C2C C1C C6C 118.2(7) . . ?
C2C C1C C7B 122.4(7) . . ?
C6C C1C C7B 119.4(7) . . ?
N1Y C5Y C4Y 124.9(7) . . ?
N1Y C5Y H5Y 117.6 . . ?
C4Y C5Y H5Y 117.6 . . ?
C5B C7B C1C 110.3(6) . . ?
C5B C7B H7B1 109.6 . . ?
C1C C7B H7B1 109.6 . . ?
C5B C7B H7B2 109.6 . . ?
C1C C7B H7B2 109.6 . . ?
H7B1 C7B H7B2 108.1 . . ?
C4A C3A C2A 119.0(8) . . ?
C4A C3A S1A 120.2(6) . . ?
C2A C3A S1A 120.7(6) . . ?
C5A C7A C1B 110.6(6) . . ?
C5A C7A H7A1 109.5 . . ?
C1B C7A H7A1 109.5 . . ?
C5A C7A H7A2 109.5 . . ?
C1B C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 108.1 . . ?
C1Y C2Y C3Y 118.1(7) . . ?
C1Y C2Y C9Y 118.8(7) . . ?
C3Y C2Y C9Y 123.2(8) . . ?
C3A C4A C5A 122.0(7) . . ?
C3A C4A H4A 119.0 . . ?
C5A C4A H4A 119.0 . . ?
C3B C4B C5B 122.5(7) . . ?
C3B C4B H4B 118.8 . . ?
C5B C4B H4B 118.8 . . ?
N2Y C6Y C7Y 119.4(7) . . ?
N2Y C6Y C1Y 120.8(7) . . ?
C7Y C6Y C1Y 119.8(7) . . ?
C3C C4C C5C 121.1(7) . . ?
C3C C4C H4C 119.4 . . ?
C5C C4C H4C 119.4 . . ?
C3B C2B C1B 121.6(7) . . ?
C3B C2B H2B 119.2 . . ?
C1B C2B H2B 119.2 . . ?
C4B C5B C6B 116.9(7) . . ?
C4B C5B C7B 119.1(7) . . ?
C6B C5B C7B 123.9(7) . . ?
C11Y C12Y C7Y 121.1(9) . . ?
C11Y C12Y H12Y 119.5 . . ?
C7Y C12Y H12Y 119.5 . . ?
C4D C5D C6D 116.7(7) . . ?
C4D C5D C7D 121.3(7) . . ?
C6D C5D C7D 122.0(7) . . ?
C5D C7D C1A 114.0(6) . . ?
C5D C7D H7D1 108.7 . . ?
C1A C7D H7D1 108.7 . . ?
C5D C7D H7D2 108.7 . . ?
C1A C7D H7D2 108.7 . . ?
H7D1 C7D H7D2 107.6 . . ?
C6Y C7Y C12Y 117.4(8) . . ?
C6Y C7Y C8Y 120.2(8) . . ?
C12Y C7Y C8Y 122.5(8) . . ?
C4Y C3Y C2Y 119.1(8) . . ?
C4Y C3Y H3Y 120.4 . . ?
C2Y C3Y H3Y 120.4 . . ?
C12Y C11Y C10Y 118.4(9) . . ?
C12Y C11Y H11Y 120.8 . . ?
C10Y C11Y H11Y 120.8 . . ?
N2Y C10Y C11Y 121.0(9) . . ?
N2Y C10Y H10Y 119.5 . . ?
C11Y C10Y H10Y 119.5 . . ?
C8Y C9Y C2Y 121.5(8) . . ?
C8Y C9Y H9Y 119.3 . . ?
C2Y C9Y H9Y 119.3 . . ?
C3Y C4Y C5Y 118.3(8) . . ?
C3Y C4Y H4Y 120.9 . . ?
C5Y C4Y H4Y 120.9 . . ?
C9Y C8Y C7Y 120.2(8) . . ?
C9Y C8Y H8Y 119.9 . . ?
C7Y C8Y H8Y 119.9 . . ?
N2Z C6Z C1Z 120.4(8) . . ?
N2Z C6Z C7Z 118.1(9) . . ?
C1Z C6Z C7Z 121.5(9) . . ?
N1Z C1Z C2Z 124.0(9) . . ?
N1Z C1Z C6Z 118.4(9) . . ?
C2Z C1Z C6Z 117.6(9) . . ?
C10Z N2Z C6Z 124.2(9) . . ?
C10Z N2Z H2Z 117.9 . . ?
C6Z N2Z H2Z 117.9 . . ?
C5Z N1Z C1Z 116.6(9) . . ?
C3Z C2Z C1Z 117.2(10) . . ?
C3Z C2Z C9Z 122.2(11) . . ?
C1Z C2Z C9Z 120.6(10) . . ?
C8Z C7Z C12Z 124.2(11) . . ?
C8Z C7Z C6Z 118.1(10) . . ?
C12Z C7Z C6Z 117.7(10) . . ?
C12Z C11Z C10Z 119.4(11) . . ?
C12Z C11Z H11Z 120.3 . . ?
C10Z C11Z H11Z 120.3 . . ?
N1Z C5Z C4Z 123.4(10) . . ?
N1Z C5Z H5Z 118.3 . . ?
C4Z C5Z H5Z 118.3 . . ?
C2Z C3Z C4Z 122.1(12) . . ?
C2Z C3Z H3Z 118.9 . . ?
C4Z C3Z H3Z 118.9 . . ?
C9Z C8Z C7Z 120.6(11) . . ?
C9Z C8Z H8Z 119.7 . . ?
C7Z C8Z H8Z 119.7 . . ?
C8Z C9Z C2Z 121.6(10) . . ?
C8Z C9Z H9Z 119.2 . . ?
C2Z C9Z H9Z 119.2 . . ?
C11Z C12Z C7Z 120.9(11) . . ?
C11Z C12Z H12Z 119.5 . . ?
C7Z C12Z H12Z 119.5 . . ?
C3Z C4Z C5Z 116.6(12) . . ?
C3Z C4Z H4Z 121.7 . . ?
C5Z C4Z H4Z 121.7 . . ?
N2Z C10Z C11Z 119.6(11) . . ?
N2Z C10Z H10Z 120.2 . . ?
C11Z C10Z H10Z 120.2 . . ?
C4A C5A C6A 117.6(7) . . ?
C4A C5A C7A 120.9(7) . . ?
C6A C5A C7A 121.4(7) . . ?
H2W1 O2W H2W2 100(10) . . ?
C5X N1X C1X 121.9(7) . . ?
C5X N1X H1X 119.0 . . ?
C1X N1X H1X 119.0 . . ?
C6X N2X C10X 116.3(7) . . ?
N1X C1X C2X 119.7(7) . . ?
N1X C1X C6X 117.9(7) . . ?
C2X C1X C6X 122.3(7) . . ?
C1X C2X C9X 119.0(8) . . ?
C1X C2X C3X 118.2(8) . . ?
C9X C2X C3X 122.7(8) . . ?
C4X C3X C2X 119.3(8) . . ?
C4X C3X H3X 120.4 . . ?
C2X C3X H3X 120.4 . . ?
C3X C4X C5X 120.4(8) . . ?
C3X C4X H4X 119.8 . . ?
C5X C4X H4X 119.8 . . ?
N1X C5X C4X 120.2(9) . . ?
N1X C5X H5X 119.9 . . ?
C4X C5X H5X 119.9 . . ?
N2X C6X C7X 124.6(7) . . ?
N2X C6X C1X 117.9(7) . . ?
C7X C6X C1X 117.5(7) . . ?
C12X C7X C6X 116.1(7) . . ?
C12X C7X C8X 124.8(8) . . ?
C6X C7X C8X 119.1(7) . . ?
C9X C8X C7X 121.9(8) . . ?
C9X C8X H8X 119.1 . . ?
C7X C8X H8X 119.1 . . ?
C8X C9X C2X 120.2(8) . . ?
C8X C9X H9X 119.9 . . ?
C2X C9X H9X 119.9 . . ?
N2X C10X C11X 123.3(8) . . ?
N2X C10X H10X 118.3 . . ?
C11X C10X H10X 118.3 . . ?
C12X C11X C10X 119.7(8) . . ?
C12X C11X H11X 120.1 . . ?
C10X C11X H11X 120.1 . . ?
C11X C12X C7X 119.9(8) . . ?
C11X C12X H12X 120.0 . . ?
C7X C12X H12X 120.0 . . ?
C5Q N1Q C1Q 122.6(15) . . ?
C5Q N1Q H1Q 118.7 . . ?
C1Q N1Q H1Q 118.7 . . ?
C6Q N2Q C10Q 118.2(14) . . ?
N1Q C1Q C2Q 119.2(13) . . ?
N1Q C1Q C6Q 119.3(13) . . ?
C2Q C1Q C6Q 121.3(13) . . ?
C1Q C2Q C3Q 118.1(15) . . ?
C1Q C2Q C9Q 118.9(15) . . ?
C3Q C2Q C9Q 123.0(16) . . ?
C4Q C3Q C2Q 120.3(17) . . ?
C4Q C3Q H3Q 119.9 . . ?
C2Q C3Q H3Q 119.9 . . ?
C3Q C4Q C5Q 119.3(15) . . ?
C3Q C4Q H4Q 120.3 . . ?
C5Q C4Q H4Q 120.3 . . ?
N1Q C5Q C4Q 120.4(16) . . ?
N1Q C5Q H5Q 119.8 . . ?
C4Q C5Q H5Q 119.8 . . ?
N2Q C6Q C7Q 122.8(12) . . ?
N2Q C6Q C1Q 118.5(12) . . ?
C7Q C6Q C1Q 118.7(12) . . ?
C12Q C7Q C8Q 124.3(15) . . ?
C12Q C7Q C6Q 117.2(14) . . ?
C8Q C7Q C6Q 118.3(14) . . ?
C9Q C8Q C7Q 122.1(16) . . ?
C9Q C8Q H8Q 118.9 . . ?
C7Q C8Q H8Q 118.9 . . ?
C8Q C9Q C2Q 120.5(15) . . ?
C8Q C9Q H9Q 119.8 . . ?
C2Q C9Q H9Q 119.8 . . ?
N2Q C10Q C11Q 122.0(14) . . ?
N2Q C10Q H10Q 119.0 . . ?
C11Q C10Q H10Q 119.0 . . ?
C12Q C11Q C10Q 120.6(15) . . ?
C12Q C11Q H11Q 119.7 . . ?
C10Q C11Q H11Q 119.7 . . ?
C11Q C12Q C7Q 119.0(17) . . ?
C11Q C12Q H12Q 120.5 . . ?
C7Q C12Q H12Q 120.5 . . ?
C5Q1 N1Q1 C1Q1 121.3(17) . . ?
C5Q1 N1Q1 H1Q1 119.4 . . ?
C1Q1 N1Q1 H1Q1 119.4 . . ?
C6Q1 N2Q1 C101 116.4(17) . . ?
N1Q1 C1Q1 C2Q1 120.7(15) . . ?
N1Q1 C1Q1 C6Q1 118.8(15) . . ?
C2Q1 C1Q1 C6Q1 120.5(15) . . ?
C1Q1 C2Q1 C3Q1 117.2(16) . . ?
C1Q1 C2Q1 C9Q1 119.8(17) . . ?
C3Q1 C2Q1 C9Q1 122.7(16) . . ?
C4Q1 C3Q1 C2Q1 120.1(17) . . ?
C4Q1 C3Q1 H3Q1 120.0 . . ?
C2Q1 C3Q1 H3Q1 120.0 . . ?
C3Q1 C4Q1 C5Q1 120.2(18) . . ?
C3Q1 C4Q1 H4Q1 119.9 . . ?
C5Q1 C4Q1 H4Q1 119.9 . . ?
N1Q1 C5Q1 C4Q1 120.3(19) . . ?
N1Q1 C5Q1 H5Q1 119.9 . . ?
C4Q1 C5Q1 H5Q1 119.9 . . ?
N2Q1 C6Q1 C7Q1 123.4(16) . . ?
N2Q1 C6Q1 C1Q1 117.7(16) . . ?
C7Q1 C6Q1 C1Q1 118.8(14) . . ?
C121 C7Q1 C8Q1 123.3(18) . . ?
C121 C7Q1 C6Q1 117.4(16) . . ?
C8Q1 C7Q1 C6Q1 118.7(16) . . ?
C9Q1 C8Q1 C7Q1 121.6(18) . . ?
C9Q1 C8Q1 H8Q1 119.2 . . ?
C7Q1 C8Q1 H8Q1 119.2 . . ?
C8Q1 C9Q1 C2Q1 120.6(19) . . ?
C8Q1 C9Q1 H9Q1 119.7 . . ?
C2Q1 C9Q1 H9Q1 119.7 . . ?
N2Q1 C101 C111 123.3(18) . . ?
N2Q1 C101 H101 118.4 . . ?
C111 C101 H101 118.4 . . ?
C121 C111 C101 120.5(18) . . ?
C121 C111 H111 119.8 . . ?
C101 C111 H111 119.8 . . ?
C111 C121 C7Q1 118.5(17) . . ?
C111 C121 H121 120.8 . . ?
C7Q1 C121 H121 120.8 . . ?
C5R N1R C1R 122.3(16) . . ?
C5R N1R H1R 118.9 . . ?
C1R N1R H1R 118.9 . . ?
C6R N2R C10R 117.6(16) . . ?
N1R C1R C2R 119.3(15) . . ?
N1R C1R C6R 118.1(12) . . ?
C2R C1R C6R 122.5(13) . . ?
C1R C2R C9R 118.7(17) . . ?
C1R C2R C3R 118.5(15) . . ?
C9R C2R C3R 122.6(17) . . ?
C4R C3R C2R 119.4(17) . . ?
C4R C3R H3R 120.3 . . ?
C2R C3R H3R 120.3 . . ?
C3R C4R C5R 119.7(18) . . ?
C3R C4R H4R 120.2 . . ?
C5R C4R H4R 120.2 . . ?
N1R C5R C4R 120.8(17) . . ?
N1R C5R H5R 119.6 . . ?
C4R C5R H5R 119.6 . . ?
N2R C6R C7R 124.5(14) . . ?
N2R C6R C1R 118.5(13) . . ?
C7R C6R C1R 116.9(12) . . ?
C12R C7R C8R 125.2(17) . . ?
C12R C7R C6R 115.4(14) . . ?
C8R C7R C6R 119.3(15) . . ?
C9R C8R C7R 121.8(16) . . ?
C9R C8R H8R 119.1 . . ?
C7R C8R H8R 119.1 . . ?
C8R C9R C2R 120.3(16) . . ?
C8R C9R H9R 119.8 . . ?
C2R C9R H9R 119.8 . . ?
N2R C10R C11R 121.7(17) . . ?
N2R C10R H10R 119.2 . . ?
C11R C10R H10R 119.2 . . ?
C12R C11R C10R 120.2(17) . . ?
C12R C11R H11R 119.9 . . ?
C10R C11R H11R 119.9 . . ?
C11R C12R C7R 120.5(16) . . ?
C11R C12R H12R 119.8 . . ?
C7R C12R H12R 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1B O4B 1.429(6) . ?
S1B O3B 1.446(6) . ?
S1B O2B 1.459(6) . ?
S1B C3B 1.774(7) . ?
S1C O2C 1.434(6) . ?
S1C O4C 1.448(6) . ?
S1C O3C 1.469(6) . ?
S1C C3C 1.777(8) . ?
S1A O3A 1.431(7) . ?
S1A O2A 1.434(7) . ?
S1A O4A 1.436(6) . ?
S1A C3A 1.784(8) . ?
S1D O2D 1.439(6) . ?
S1D O4D 1.444(6) . ?
S1D O3D 1.454(6) . ?
S1D C3D 1.789(8) . ?
O1C C6C 1.359(8) . ?
O1C H1C 0.8400 . ?
O1A C6A 1.359(9) . ?
O1A H1A 0.8400 . ?
O1D C6D 1.386(9) . ?
O1D H1D 0.8400 . ?
O1B C6B 1.383(9) . ?
O1B H1B 0.8400 . ?
C1B C2B 1.398(10) . ?
C1B C6B 1.404(10) . ?
C1B C7A 1.509(10) . ?
C5C C4C 1.390(10) . ?
C5C C6C 1.397(10) . ?
C5C C7C 1.513(9) . ?
N1Y C5Y 1.322(10) . ?
N1Y C1Y 1.375(9) . ?
N2Y C10Y 1.305(10) . ?
N2Y C6Y 1.349(9) . ?
N2Y H2Y 0.8800 . ?
C1D C6D 1.385(10) . ?
C1D C2D 1.393(10) . ?
C1D C7C 1.506(10) . ?
C3B C2B 1.358(10) . ?
C3B C4B 1.379(10) . ?
C6D C5D 1.412(11) . ?
C6B C5B 1.405(10) . ?
C2D C3D 1.367(10) . ?
C2D H2D 0.9500 . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C3D C4D 1.385(10) . ?
C2C C1C 1.388(10) . ?
C2C C3C 1.391(10) . ?
C2C H2C 0.9500 . ?
C6A C5A 1.392(10) . ?
C6A C1A 1.400(10) . ?
C6C C1C 1.406(10) . ?
C1A C2A 1.376(11) . ?
C1A C7D 1.532(10) . ?
C4D C5D 1.385(10) . ?
C4D H4D 0.9500 . ?
C2A C3A 1.392(11) . ?
C2A H2A 0.9500 . ?
C3C C4C 1.387(10) . ?
C1Y C2Y 1.391(11) . ?
C1Y C6Y 1.433(10) . ?
C1C C7B 1.519(10) . ?
C5Y C4Y 1.386(11) . ?
C5Y H5Y 0.9500 . ?
C7B C5B 1.518(10) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C3A C4A 1.382(10) . ?
C7A C5A 1.501(10) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C2Y C3Y 1.402(11) . ?
C2Y C9Y 1.436(12) . ?
C4A C5A 1.389(10) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.387(10) . ?
C4B H4B 0.9500 . ?
C6Y C7Y 1.392(10) . ?
C4C H4C 0.9500 . ?
C2B H2B 0.9500 . ?
C12Y C11Y 1.360(13) . ?
C12Y C7Y 1.400(11) . ?
C12Y H12Y 0.9500 . ?
C5D C7D 1.506(10) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C7Y C8Y 1.407(11) . ?
C3Y C4Y 1.385(12) . ?
C3Y H3Y 0.9500 . ?
C11Y C10Y 1.380(13) . ?
C11Y H11Y 0.9500 . ?
C10Y H10Y 0.9500 . ?
C9Y C8Y 1.352(12) . ?
C9Y H9Y 0.9500 . ?
C4Y H4Y 0.9500 . ?
C8Y H8Y 0.9500 . ?
C6Z N2Z 1.359(11) . ?
C6Z C1Z 1.410(12) . ?
C6Z C7Z 1.426(13) . ?
C1Z N1Z 1.354(11) . ?
C1Z C2Z 1.391(12) . ?
N2Z C10Z 1.330(12) . ?
N2Z H2Z 0.8800 . ?
N1Z C5Z 1.333(12) . ?
C2Z C3Z 1.361(14) . ?
C2Z C9Z 1.413(14) . ?
C7Z C8Z 1.404(14) . ?
C7Z C12Z 1.413(15) . ?
C11Z C12Z 1.373(15) . ?
C11Z C10Z 1.392(14) . ?
C11Z H11Z 0.9500 . ?
C5Z C4Z 1.424(15) . ?
C5Z H5Z 0.9500 . ?
C3Z C4Z 1.364(15) . ?
C3Z H3Z 0.9500 . ?
C8Z C9Z 1.345(14) . ?
C8Z H8Z 0.9500 . ?
C9Z H9Z 0.9500 . ?
C12Z H12Z 0.9500 . ?
C4Z H4Z 0.9500 . ?
C10Z H10Z 0.9500 . ?
O2W H2W1 0.83(2) . ?
O2W H2W2 0.83(2) . ?
N1X C5X 1.332(9) . ?
N1X C1X 1.349(9) . ?
N1X H1X 0.8800 . ?
N2X C6X 1.333(9) . ?
N2X C10X 1.339(9) . ?
C1X C2X 1.369(10) . ?
C1X C6X 1.440(9) . ?
C2X C9X 1.413(11) . ?
C2X C3X 1.423(11) . ?
C3X C4X 1.349(11) . ?
C3X H3X 0.9500 . ?
C4X C5X 1.357(11) . ?
C4X H4X 0.9500 . ?
C5X H5X 0.9500 . ?
C6X C7X 1.410(10) . ?
C7X C12X 1.400(11) . ?
C7X C8X 1.416(11) . ?
C8X C9X 1.368(11) . ?
C8X H8X 0.9500 . ?
C9X H9X 0.9500 . ?
C10X C11X 1.387(10) . ?
C10X H10X 0.9500 . ?
C11X C12X 1.340(11) . ?
C11X H11X 0.9500 . ?
C12X H12X 0.9500 . ?
N1Q C5Q 1.323(14) . ?
N1Q C1Q 1.351(15) . ?
N1Q H1Q 0.8800 . ?
N2Q C6Q 1.320(14) . ?
N2Q C10Q 1.333(14) . ?
C1Q C2Q 1.378(15) . ?
C1Q C6Q 1.432(13) . ?
C2Q C3Q 1.418(17) . ?
C2Q C9Q 1.418(17) . ?
C3Q C4Q 1.350(18) . ?
C3Q H3Q 0.9500 . ?
C4Q C5Q 1.376(17) . ?
C4Q H4Q 0.9500 . ?
C5Q H5Q 0.9500 . ?
C6Q C7Q 1.424(15) . ?
C7Q C12Q 1.394(17) . ?
C7Q C8Q 1.400(16) . ?
C8Q C9Q 1.368(16) . ?
C8Q H8Q 0.9500 . ?
C9Q H9Q 0.9500 . ?
C10Q C11Q 1.391(16) . ?
C10Q H10Q 0.9500 . ?
C11Q C12Q 1.336(18) . ?
C11Q H11Q 0.9500 . ?
C12Q H12Q 0.9500 . ?
N1Q1 C5Q1 1.323(17) . ?
N1Q1 C1Q1 1.356(16) . ?
N1Q1 H1Q1 0.8800 . ?
N2Q1 C6Q1 1.332(16) . ?
N2Q1 C101 1.342(17) . ?
C1Q1 C2Q1 1.380(16) . ?
C1Q1 C6Q1 1.433(15) . ?
C2Q1 C3Q1 1.412(18) . ?
C2Q1 C9Q1 1.413(19) . ?
C3Q1 C4Q1 1.351(18) . ?
C3Q1 H3Q1 0.9500 . ?
C4Q1 C5Q1 1.372(18) . ?
C4Q1 H4Q1 0.9500 . ?
C5Q1 H5Q1 0.9500 . ?
C6Q1 C7Q1 1.419(17) . ?
C7Q1 C121 1.404(18) . ?
C7Q1 C8Q1 1.414(18) . ?
C8Q1 C9Q1 1.357(18) . ?
C8Q1 H8Q1 0.9500 . ?
C9Q1 H9Q1 0.9500 . ?
C101 C111 1.392(18) . ?
C101 H101 0.9500 . ?
C111 C121 1.337(19) . ?
C111 H111 0.9500 . ?
C121 H121 0.9500 . ?
N1R C5R 1.317(16) . ?
N1R C1R 1.356(15) . ?
N1R H1R 0.8800 . ?
N2R C6R 1.325(15) . ?
N2R C10R 1.344(16) . ?
C1R C2R 1.377(16) . ?
C1R C6R 1.440(13) . ?
C2R C9R 1.412(18) . ?
C2R C3R 1.422(17) . ?
C3R C4R 1.357(18) . ?
C3R H3R 0.9500 . ?
C4R C5R 1.373(17) . ?
C4R H4R 0.9500 . ?
C5R H5R 0.9500 . ?
C6R C7R 1.421(16) . ?
C7R C12R 1.400(17) . ?
C7R C8R 1.413(17) . ?
C8R C9R 1.367(15) . ?
C8R H8R 0.9500 . ?
C9R H9R 0.9500 . ?
C10R C11R 1.397(17) . ?
C10R H10R 0.9500 . ?
C11R C12R 1.339(17) . ?
C11R H11R 0.9500 . ?
C12R H12R 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1C H1C O1D 0.84 1.81 2.620(7) 160.2 .
O1A H1A O1B 0.84 2.09 2.915(8) 168.2 .
O1D H1D O1A 0.84 1.79 2.615(7) 167.7 .
O1B H1B O1C 0.84 2.14 2.861(7) 144.5 .
N2Y H2Y O5W 0.88 1.92 2.766(9) 160.0 2_666
N2Z H2Z O1W 0.88 1.82 2.678(10) 162.9 .
O2W H2W1 O3C 0.83(2) 2.17(7) 2.889(9) 145(12) .
O2W H2W2 O3W 0.83(2) 1.95(5) 2.737(10) 161(13) .
N1X H1X O2W 0.88 1.99 2.805(10) 153.1 .
N1Q H1Q O12W 0.88 1.91 2.74(2) 155.5 .
N1Q1 H1Q1 O12B 0.88 1.81 2.64(3) 157.0 .
N1R H1R O17W 0.88 1.87 2.73(3) 163.3 .
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
O4B S1B C3B C2B -112.9(6) . . . . ?
O3B S1B C3B C2B 125.9(6) . . . . ?
O2B S1B C3B C2B 6.5(7) . . . . ?
O4B S1B C3B C4B 65.3(7) . . . . ?
O3B S1B C3B C4B -56.0(7) . . . . ?
O2B S1B C3B C4B -175.4(6) . . . . ?
C2D C1D C6D O1D -178.6(6) . . . . ?
C7C C1D C6D O1D 2.4(10) . . . . ?
C2D C1D C6D C5D -0.8(10) . . . . ?
C7C C1D C6D C5D -179.8(6) . . . . ?
C2B C1B C6B O1B -175.9(6) . . . . ?
C7A C1B C6B O1B 6.6(10) . . . . ?
C2B C1B C6B C5B 2.0(10) . . . . ?
C7A C1B C6B C5B -175.5(6) . . . . ?
C6D C1D C2D C3D 3.2(10) . . . . ?
C7C C1D C2D C3D -177.8(6) . . . . ?
C6D C1D C7C C5C 92.3(8) . . . . ?
C2D C1D C7C C5C -86.7(8) . . . . ?
C4C C5C C7C C1D 99.3(8) . . . . ?
C6C C5C C7C C1D -78.3(8) . . . . ?
C1D C2D C3D C4D -3.3(11) . . . . ?
C1D C2D C3D S1D 172.5(5) . . . . ?
O2D S1D C3D C2D -84.4(7) . . . . ?
O4D S1D C3D C2D 157.9(6) . . . . ?
O3D S1D C3D C2D 35.8(7) . . . . ?
O2D S1D C3D C4D 91.4(7) . . . . ?
O4D S1D C3D C4D -26.3(7) . . . . ?
O3D S1D C3D C4D -148.4(6) . . . . ?
C4C C5C C6C O1C 179.8(7) . . . . ?
C7C C5C C6C O1C -2.7(10) . . . . ?
C4C C5C C6C C1C 2.5(10) . . . . ?
C7C C5C C6C C1C -179.9(7) . . . . ?
O1A C6A C1A C2A -177.4(6) . . . . ?
C5A C6A C1A C2A 1.9(11) . . . . ?
O1A C6A C1A C7D 4.3(10) . . . . ?
C5A C6A C1A C7D -176.5(6) . . . . ?
C2D C3D C4D C5D 1.0(11) . . . . ?
S1D C3D C4D C5D -174.8(6) . . . . ?
C6A C1A C2A C3A -0.8(10) . . . . ?
C7D C1A C2A C3A 177.6(7) . . . . ?
C1C C2C C3C C4C 2.1(11) . . . . ?
C1C C2C C3C S1C -172.7(6) . . . . ?
O2C S1C C3C C4C 138.1(6) . . . . ?
O4C S1C C3C C4C 17.2(7) . . . . ?
O3C S1C C3C C4C -101.9(6) . . . . ?
O2C S1C C3C C2C -47.0(7) . . . . ?
O4C S1C C3C C2C -168.0(6) . . . . ?
O3C S1C C3C C2C 73.0(7) . . . . ?
C5Y N1Y C1Y C2Y 2.0(10) . . . . ?
C5Y N1Y C1Y C6Y 179.2(6) . . . . ?
C3C C2C C1C C6C -1.3(11) . . . . ?
C3C C2C C1C C7B 177.6(7) . . . . ?
O1C C6C C1C C2C -178.5(6) . . . . ?
C5C C6C C1C C2C -1.1(10) . . . . ?
O1C C6C C1C C7B 2.6(10) . . . . ?
C5C C6C C1C C7B -180.0(6) . . . . ?
C1Y N1Y C5Y C4Y 1.0(11) . . . . ?
C2C C1C C7B C5B -102.4(8) . . . . ?
C6C C1C C7B C5B 76.4(8) . . . . ?
C1A C2A C3A C4A -0.8(11) . . . . ?
C1A C2A C3A S1A -177.5(5) . . . . ?
O3A S1A C3A C4A -75.4(7) . . . . ?
O2A S1A C3A C4A 165.2(6) . . . . ?
O4A S1A C3A C4A 45.4(7) . . . . ?
O3A S1A C3A C2A 101.2(7) . . . . ?
O2A S1A C3A C2A -18.2(7) . . . . ?
O4A S1A C3A C2A -137.9(6) . . . . ?
C2B C1B C7A C5A -73.3(8) . . . . ?
C6B C1B C7A C5A 104.1(8) . . . . ?
N1Y C1Y C2Y C3Y -3.3(11) . . . . ?
C6Y C1Y C2Y C3Y 179.6(7) . . . . ?
N1Y C1Y C2Y C9Y 177.9(7) . . . . ?
C6Y C1Y C2Y C9Y 0.8(11) . . . . ?
C2A C3A C4A C5A 1.5(11) . . . . ?
S1A C3A C4A C5A 178.2(6) . . . . ?
C2B C3B C4B C5B -0.3(11) . . . . ?
S1B C3B C4B C5B -178.4(6) . . . . ?
C10Y N2Y C6Y C7Y 0.5(11) . . . . ?
C10Y N2Y C6Y C1Y 179.2(7) . . . . ?
N1Y C1Y C6Y N2Y 1.4(10) . . . . ?
C2Y C1Y C6Y N2Y 178.7(7) . . . . ?
N1Y C1Y C6Y C7Y -179.9(7) . . . . ?
C2Y C1Y C6Y C7Y -2.6(10) . . . . ?
C2C C3C C4C C5C -0.6(11) . . . . ?
S1C C3C C4C C5C 174.3(6) . . . . ?
C6C C5C C4C C3C -1.7(11) . . . . ?
C7C C5C C4C C3C -179.3(7) . . . . ?
C4B C3B C2B C1B 0.5(11) . . . . ?
S1B C3B C2B C1B 178.6(5) . . . . ?
C6B C1B C2B C3B -1.4(10) . . . . ?
C7A C1B C2B C3B 176.3(6) . . . . ?
C3B C4B C5B C6B 0.9(10) . . . . ?
C3B C4B C5B C7B -175.3(7) . . . . ?
O1B C6B C5B C4B 176.0(6) . . . . ?
C1B C6B C5B C4B -1.8(10) . . . . ?
O1B C6B C5B C7B -8.1(11) . . . . ?
C1B C6B C5B C7B 174.2(6) . . . . ?
C1C C7B C5B C4B 72.8(8) . . . . ?
C1C C7B C5B C6B -103.1(8) . . . . ?
C3D C4D C5D C6D 1.3(11) . . . . ?
C3D C4D C5D C7D 180.0(7) . . . . ?
C1D C6D C5D C4D -1.3(10) . . . . ?
O1D C6D C5D C4D 176.4(6) . . . . ?
C1D C6D C5D C7D 180.0(6) . . . . ?
O1D C6D C5D C7D -2.3(10) . . . . ?
C4D C5D C7D C1A 89.3(9) . . . . ?
C6D C5D C7D C1A -92.1(9) . . . . ?
C2A C1A C7D C5D -97.4(8) . . . . ?
C6A C1A C7D C5D 81.0(9) . . . . ?
N2Y C6Y C7Y C12Y -0.3(11) . . . . ?
C1Y C6Y C7Y C12Y -179.1(7) . . . . ?
N2Y C6Y C7Y C8Y -179.0(7) . . . . ?
C1Y C6Y C7Y C8Y 2.2(11) . . . . ?
C11Y C12Y C7Y C6Y 0.3(12) . . . . ?
C11Y C12Y C7Y C8Y 179.1(8) . . . . ?
C1Y C2Y C3Y C4Y 1.6(12) . . . . ?
C9Y C2Y C3Y C4Y -179.6(8) . . . . ?
C7Y C12Y C11Y C10Y -0.5(14) . . . . ?
C6Y N2Y C10Y C11Y -0.7(12) . . . . ?
C12Y C11Y C10Y N2Y 0.7(14) . . . . ?
C1Y C2Y C9Y C8Y 1.5(13) . . . . ?
C3Y C2Y C9Y C8Y -177.3(9) . . . . ?
C2Y C3Y C4Y C5Y 1.0(12) . . . . ?
N1Y C5Y C4Y C3Y -2.5(12) . . . . ?
C2Y C9Y C8Y C7Y -1.9(14) . . . . ?
C6Y C7Y C8Y C9Y 0.0(12) . . . . ?
C12Y C7Y C8Y C9Y -178.6(8) . . . . ?
N2Z C6Z C1Z N1Z 3.3(11) . . . . ?
C7Z C6Z C1Z N1Z -177.6(7) . . . . ?
N2Z C6Z C1Z C2Z -177.4(7) . . . . ?
C7Z C6Z C1Z C2Z 1.8(11) . . . . ?
C1Z C6Z N2Z C10Z -177.8(8) . . . . ?
C7Z C6Z N2Z C10Z 3.1(12) . . . . ?
C2Z C1Z N1Z C5Z -1.6(12) . . . . ?
C6Z C1Z N1Z C5Z 177.7(7) . . . . ?
N1Z C1Z C2Z C3Z 1.2(13) . . . . ?
C6Z C1Z C2Z C3Z -178.1(8) . . . . ?
N1Z C1Z C2Z C9Z 178.8(8) . . . . ?
C6Z C1Z C2Z C9Z -0.5(12) . . . . ?
N2Z C6Z C7Z C8Z 176.9(8) . . . . ?
C1Z C6Z C7Z C8Z -2.3(12) . . . . ?
N2Z C6Z C7Z C12Z -1.6(12) . . . . ?
C1Z C6Z C7Z C12Z 179.2(8) . . . . ?
C1Z N1Z C5Z C4Z 1.3(13) . . . . ?
C1Z C2Z C3Z C4Z -0.4(14) . . . . ?
C9Z C2Z C3Z C4Z -177.9(9) . . . . ?
C12Z C7Z C8Z C9Z 180.0(9) . . . . ?
C6Z C7Z C8Z C9Z 1.6(14) . . . . ?
C7Z C8Z C9Z C2Z -0.5(15) . . . . ?
C3Z C2Z C9Z C8Z 177.3(10) . . . . ?
C1Z C2Z C9Z C8Z -0.1(14) . . . . ?
C10Z C11Z C12Z C7Z 0.3(15) . . . . ?
C8Z C7Z C12Z C11Z -178.3(9) . . . . ?
C6Z C7Z C12Z C11Z 0.1(14) . . . . ?
C2Z C3Z C4Z C5Z 0.1(15) . . . . ?
N1Z C5Z C4Z C3Z -0.6(14) . . . . ?
C6Z N2Z C10Z C11Z -2.7(14) . . . . ?
C12Z C11Z C10Z N2Z 1.0(14) . . . . ?
C3A C4A C5A C6A -0.4(11) . . . . ?
C3A C4A C5A C7A -177.0(7) . . . . ?
O1A C6A C5A C4A 178.0(6) . . . . ?
C1A C6A C5A C4A -1.3(10) . . . . ?
O1A C6A C5A C7A -5.5(10) . . . . ?
C1A C6A C5A C7A 175.2(6) . . . . ?
C1B C7A C5A C4A 97.4(8) . . . . ?
C1B C7A C5A C6A -79.0(8) . . . . ?
C5X N1X C1X C2X -2.7(11) . . . . ?
C5X N1X C1X C6X 178.6(7) . . . . ?
N1X C1X C2X C9X 178.8(7) . . . . ?
C6X C1X C2X C9X -2.6(12) . . . . ?
N1X C1X C2X C3X 0.9(11) . . . . ?
C6X C1X C2X C3X 179.5(7) . . . . ?
C1X C2X C3X C4X -0.8(13) . . . . ?
C9X C2X C3X C4X -178.6(8) . . . . ?
C2X C3X C4X C5X 2.4(14) . . . . ?
C1X N1X C5X C4X 4.4(13) . . . . ?
C3X C4X C5X N1X -4.2(14) . . . . ?
C10X N2X C6X C7X -3.2(11) . . . . ?
C10X N2X C6X C1X 179.2(7) . . . . ?
N1X C1X C6X N2X -1.9(10) . . . . ?
C2X C1X C6X N2X 179.5(7) . . . . ?
N1X C1X C6X C7X -179.6(7) . . . . ?
C2X C1X C6X C7X 1.7(11) . . . . ?
N2X C6X C7X C12X 2.5(11) . . . . ?
C1X C6X C7X C12X -179.9(7) . . . . ?
N2X C6X C7X C8X -178.3(8) . . . . ?
C1X C6X C7X C8X -0.7(11) . . . . ?
C12X C7X C8X C9X 179.7(9) . . . . ?
C6X C7X C8X C9X 0.6(13) . . . . ?
C7X C8X C9X C2X -1.5(14) . . . . ?
C1X C2X C9X C8X 2.4(13) . . . . ?
C3X C2X C9X C8X -179.7(9) . . . . ?
C6X N2X C10X C11X 1.1(11) . . . . ?
N2X C10X C11X C12X 1.5(13) . . . . ?
C10X C11X C12X C7X -2.1(13) . . . . ?
C6X C7X C12X C11X 0.2(12) . . . . ?
C8X C7X C12X C11X -178.9(8) . . . . ?
C5Q N1Q C1Q C2Q 4(5) . . . . ?
C5Q N1Q C1Q C6Q -180(2) . . . . ?
N1Q C1Q C2Q C3Q -3(5) . . . . ?
C6Q C1Q C2Q C3Q -179(3) . . . . ?
N1Q C1Q C2Q C9Q 175(3) . . . . ?
C6Q C1Q C2Q C9Q -1(4) . . . . ?
C1Q C2Q C3Q C4Q 0(7) . . . . ?
C9Q C2Q C3Q C4Q -177(4) . . . . ?
C2Q C3Q C4Q C5Q 1(7) . . . . ?
C1Q N1Q C5Q C4Q -3(5) . . . . ?
C3Q C4Q C5Q N1Q 0(5) . . . . ?
C10Q N2Q C6Q C7Q 0(3) . . . . ?
C10Q N2Q C6Q C1Q -180(2) . . . . ?
N1Q C1Q C6Q N2Q 5(3) . . . . ?
C2Q C1Q C6Q N2Q -179(3) . . . . ?
N1Q C1Q C6Q C7Q -175(2) . . . . ?
C2Q C1Q C6Q C7Q 1(3) . . . . ?
N2Q C6Q C7Q C12Q -3(3) . . . . ?
C1Q C6Q C7Q C12Q 177(2) . . . . ?
N2Q C6Q C7Q C8Q -178(2) . . . . ?
C1Q C6Q C7Q C8Q 2(2) . . . . ?
C12Q C7Q C8Q C9Q -180(3) . . . . ?
C6Q C7Q C8Q C9Q -5(3) . . . . ?
C7Q C8Q C9Q C2Q 5(3) . . . . ?
C1Q C2Q C9Q C8Q -2(4) . . . . ?
C3Q C2Q C9Q C8Q 176(4) . . . . ?
C6Q N2Q C10Q C11Q 3(3) . . . . ?
N2Q C10Q C11Q C12Q -4(3) . . . . ?
C10Q C11Q C12Q C7Q 2(4) . . . . ?
C8Q C7Q C12Q C11Q 177(2) . . . . ?
C6Q C7Q C12Q C11Q 2(4) . . . . ?
C5Q1 N1Q1 C1Q1 C2Q1 6(4) . . . . ?
C5Q1 N1Q1 C1Q1 C6Q1 -172(3) . . . . ?
N1Q1 C1Q1 C2Q1 C3Q1 -4(5) . . . . ?
C6Q1 C1Q1 C2Q1 C3Q1 174(3) . . . . ?
N1Q1 C1Q1 C2Q1 C9Q1 -178(5) . . . . ?
C6Q1 C1Q1 C2Q1 C9Q1 0(6) . . . . ?
C1Q1 C2Q1 C3Q1 C4Q1 2(5) . . . . ?
C9Q1 C2Q1 C3Q1 C4Q1 176(5) . . . . ?
C2Q1 C3Q1 C4Q1 C5Q1 -2(4) . . . . ?
C1Q1 N1Q1 C5Q1 C4Q1 -5(4) . . . . ?
C3Q1 C4Q1 C5Q1 N1Q1 4(4) . . . . ?
C101 N2Q1 C6Q1 C7Q1 -7(8) . . . . ?
C101 N2Q1 C6Q1 C1Q1 178(3) . . . . ?
N1Q1 C1Q1 C6Q1 N2Q1 -4(5) . . . . ?
C2Q1 C1Q1 C6Q1 N2Q1 179(4) . . . . ?
N1Q1 C1Q1 C6Q1 C7Q1 -180(5) . . . . ?
C2Q1 C1Q1 C6Q1 C7Q1 3(6) . . . . ?
N2Q1 C6Q1 C7Q1 C121 10(9) . . . . ?
C1Q1 C6Q1 C7Q1 C121 -175(4) . . . . ?
N2Q1 C6Q1 C7Q1 C8Q1 -179(5) . . . . ?
C1Q1 C6Q1 C7Q1 C8Q1 -4(8) . . . . ?
C121 C7Q1 C8Q1 C9Q1 173(6) . . . . ?
C6Q1 C7Q1 C8Q1 C9Q1 2(9) . . . . ?
C7Q1 C8Q1 C9Q1 C2Q1 0(10) . . . . ?
C1Q1 C2Q1 C9Q1 C8Q1 -1(9) . . . . ?
C3Q1 C2Q1 C9Q1 C8Q1 -175(5) . . . . ?
C6Q1 N2Q1 C101 C111 0(6) . . . . ?
N2Q1 C101 C111 C121 4(5) . . . . ?
C101 C111 C121 C7Q1 -1(6) . . . . ?
C8Q1 C7Q1 C121 C111 -176(5) . . . . ?
C6Q1 C7Q1 C121 C111 -6(8) . . . . ?
C5R N1R C1R C2R 1(5) . . . . ?
C5R N1R C1R C6R 176(2) . . . . ?
N1R C1R C2R C9R -178(3) . . . . ?
C6R C1R C2R C9R 7(4) . . . . ?
N1R C1R C2R C3R -4(5) . . . . ?
C6R C1R C2R C3R -178(2) . . . . ?
C1R C2R C3R C4R 4(4) . . . . ?
C9R C2R C3R C4R 178(3) . . . . ?
C2R C3R C4R C5R -1(4) . . . . ?
C1R N1R C5R C4R 1(4) . . . . ?
C3R C4R C5R N1R -1(4) . . . . ?
C10R N2R C6R C7R -4(5) . . . . ?
C10R N2R C6R C1R -179.7(17) . . . . ?
N1R C1R C6R N2R -2(3) . . . . ?
C2R C1R C6R N2R 173(5) . . . . ?
N1R C1R C6R C7R -177(5) . . . . ?
C2R C1R C6R C7R -3(3) . . . . ?
N2R C6R C7R C12R 5(5) . . . . ?
C1R C6R C7R C12R -179(2) . . . . ?
N2R C6R C7R C8R -179(4) . . . . ?
C1R C6R C7R C8R -3(4) . . . . ?
C12R C7R C8R C9R -179(3) . . . . ?
C6R C7R C8R C9R 6(4) . . . . ?
C7R C8R C9R C2R -1(3) . . . . ?
C1R C2R C9R C8R -5(4) . . . . ?
C3R C2R C9R C8R -179(2) . . . . ?
C6R N2R C10R C11R 0(4) . . . . ?
N2R C10R C11R C12R 3(3) . . . . ?
C10R C11R C12R C7R -2(3) . . . . ?
C8R C7R C12R C11R -177(3) . . . . ?
C6R C7R C12R C11R -2(4) . . . . ?
