#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:05:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179651 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510462.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_4510462
loop_
_publ_author_name
'Li, Ya-Nan'
'Huo, Li-Hua'
'Deng, Zhao-Peng'
'Zou, Xin'
'Zhu, Zhi-Biao'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Solvent Effect on the Supramolecular Patterns and Luminescent Properties
 of Organic Salts Comprising Naphthalene-1,5-disulfonic Acid and
 Triphenylmethylamine
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2381
_journal_paper_doi               10.1021/cg5001057
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2(C19 H17 N), 2(C19 H18 N), C10 H6 O6 S2'
_chemical_formula_sum            'C86 H76 N4 O6 S2'
_chemical_formula_weight         1325.63
_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                96.200(4)
_cell_angle_beta                 91.847(4)
_cell_angle_gamma                109.329(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5015(7)
_cell_length_b                   16.4403(7)
_cell_length_c                   19.6538(9)
_cell_measurement_reflns_used    4069
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.13
_cell_volume                     3477.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20771
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.9706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         15875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+1.0862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                10440
_reflns_number_total             15875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5001057_si_002.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 4510452--4510462.cif.'
_cod_database_code               4510462
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
S1 S 0.28168(5) -0.02777(4) 0.48494(3) 0.04163(15) Uani 1 1 d .
S2 S 0.78825(5) -0.02009(4) 0.00423(3) 0.03839(14) Uani 1 1 d .
O1 O 0.33101(15) 0.01985(12) 0.55197(10) 0.0558(5) Uani 1 1 d .
O2 O 0.31970(17) 0.02368(11) 0.42919(10) 0.0589(5) Uani 1 1 d .
O3 O 0.30159(16) -0.11080(11) 0.47389(11) 0.0605(5) Uani 1 1 d .
O4 O 0.83520(16) 0.03081(11) 0.07030(9) 0.0539(5) Uani 1 1 d .
O5 O 0.82538(14) 0.02947(11) -0.05304(9) 0.0488(4) Uani 1 1 d .
O6 O 0.81232(15) -0.10176(11) -0.00427(10) 0.0548(5) Uani 1 1 d .
N1 N 0.45633(17) 0.20043(10) 0.44670(8) 0.0314(4) Uani 1 1 d .
H1N1 H 0.3780 0.1732 0.4442 0.047 Uiso 1 1 d R
H1N2 H 0.4946 0.1636 0.4401 0.047 Uiso 1 1 d R
N2 N 0.52293(17) 0.17293(12) 0.58147(9) 0.0375(4) Uani 1 1 d .
H2N1 H 0.5319 0.2057 0.5494 0.056 Uiso 1 1 d R
H2N2 H 0.5736 0.1445 0.5776 0.056 Uiso 1 1 d R
H2N3 H 0.4485 0.1370 0.5782 0.056 Uiso 1 1 d R
N3 N 0.94545(15) 0.21200(10) 0.09489(7) 0.0264(3) Uani 1 1 d .
H3N1 H 0.9890 0.1784 0.0949 0.040 Uiso 1 1 d R
H3N2 H 0.8683 0.1812 0.0896 0.040 Uiso 1 1 d R
N4 N 1.02519(16) 0.17694(11) -0.04023(9) 0.0334(4) Uani 1 1 d .
H4N1 H 1.0389 0.2093 -0.0014 0.050 Uiso 1 1 d R
H4N2 H 0.9492 0.1437 -0.0451 0.050 Uiso 1 1 d R
H4N3 H 1.0722 0.1457 -0.0416 0.050 Uiso 1 1 d R
C1 C 0.0487(2) -0.13959(14) 0.48455(12) 0.0385(5) Uani 1 1 d .
H1A H 0.0851 -0.1823 0.4776 0.046 Uiso 1 1 calc R
C2 C 0.11929(19) -0.05425(13) 0.48783(11) 0.0336(5) Uani 1 1 d .
C3 C 0.06532(18) 0.01269(13) 0.49665(10) 0.0314(4) Uani 1 1 d .
C4 C 0.1344(2) 0.10241(14) 0.49930(12) 0.0377(5) Uani 1 1 d .
H4A H 0.2190 0.1196 0.4947 0.045 Uiso 1 1 calc R
C5 C 0.0792(2) 0.16337(14) 0.50832(12) 0.0413(5) Uani 1 1 d .
H5A H 0.1263 0.2218 0.5098 0.050 Uiso 1 1 calc R
C6 C 0.5568(2) -0.13674(14) -0.01278(11) 0.0370(5) Uani 1 1 d .
H6A H 0.5964 -0.1779 -0.0152 0.044 Uiso 1 1 calc R
C7 C 0.62454(19) -0.05026(13) -0.00049(10) 0.0312(4) Uani 1 1 d .
C8 C 0.56594(18) 0.01419(13) 0.00451(10) 0.0296(4) Uani 1 1 d .
C9 C 0.63231(19) 0.10479(13) 0.01815(11) 0.0360(5) Uani 1 1 d .
H9A H 0.7180 0.1240 0.0247 0.043 Uiso 1 1 calc R
C10 C 0.5728(2) 0.16351(14) 0.02177(12) 0.0404(5) Uani 1 1 d .
H10A H 0.6182 0.2225 0.0303 0.048 Uiso 1 1 calc R
C11 C 0.4829(2) 0.25904(14) 0.39528(11) 0.0386(5) Uani 1 1 d .
C12 C 0.4093(2) 0.32056(14) 0.40962(11) 0.0393(5) Uani 1 1 d .
C13 C 0.3884(3) 0.34645(18) 0.47627(13) 0.0585(7) Uani 1 1 d .
H13A H 0.4178 0.3251 0.5126 0.070 Uiso 1 1 calc R
C14 C 0.3246(3) 0.4035(2) 0.48932(16) 0.0729(9) Uani 1 1 d .
H14A H 0.3116 0.4198 0.5344 0.088 Uiso 1 1 calc R
C15 C 0.2801(3) 0.4364(2) 0.43771(16) 0.0663(8) Uani 1 1 d .
H15A H 0.2370 0.4747 0.4473 0.080 Uiso 1 1 calc R
C16 C 0.2998(3) 0.41216(19) 0.37194(15) 0.0611(7) Uani 1 1 d .
H16A H 0.2700 0.4341 0.3361 0.073 Uiso 1 1 calc R
C17 C 0.3639(3) 0.35513(17) 0.35792(13) 0.0513(6) Uani 1 1 d .
H17A H 0.3768 0.3396 0.3126 0.062 Uiso 1 1 calc R
C18 C 0.6226(2) 0.30787(15) 0.40413(11) 0.0388(5) Uani 1 1 d .
C19 C 0.6727(2) 0.39713(16) 0.40578(13) 0.0474(6) Uani 1 1 d .
H19A H 0.6203 0.4294 0.4022 0.057 Uiso 1 1 calc R
C20 C 0.7993(3) 0.43946(18) 0.41259(15) 0.0573(7) Uani 1 1 d .
H20A H 0.8310 0.4995 0.4138 0.069 Uiso 1 1 calc R
C21 C 0.8781(3) 0.3930(2) 0.41753(14) 0.0599(7) Uani 1 1 d .
H21A H 0.9632 0.4210 0.4215 0.072 Uiso 1 1 calc R
C22 C 0.8295(3) 0.3042(2) 0.41651(14) 0.0618(8) Uani 1 1 d .
H22A H 0.8823 0.2723 0.4201 0.074 Uiso 1 1 calc R
C23 C 0.7032(3) 0.26192(17) 0.41027(13) 0.0515(6) Uani 1 1 d .
H23A H 0.6720 0.2020 0.4102 0.062 Uiso 1 1 calc R
C24 C 0.4426(2) 0.20824(14) 0.32322(11) 0.0401(5) Uani 1 1 d .
C25 C 0.3203(2) 0.15539(16) 0.30868(13) 0.0505(6) Uani 1 1 d .
H25A H 0.2661 0.1480 0.3434 0.061 Uiso 1 1 calc R
C26 C 0.2779(3) 0.11364(17) 0.24333(15) 0.0598(7) Uani 1 1 d .
H26A H 0.1957 0.0784 0.2343 0.072 Uiso 1 1 calc R
C27 C 0.3573(3) 0.12413(18) 0.19154(14) 0.0609(8) Uani 1 1 d .
H27A H 0.3287 0.0966 0.1474 0.073 Uiso 1 1 calc R
C28 C 0.4777(3) 0.17487(19) 0.20520(13) 0.0589(7) Uani 1 1 d .
H28A H 0.5315 0.1811 0.1703 0.071 Uiso 1 1 calc R
C29 C 0.5212(3) 0.21737(17) 0.27056(12) 0.0486(6) Uani 1 1 d .
H29A H 0.6036 0.2522 0.2791 0.058 Uiso 1 1 calc R
C30 C 0.5493(2) 0.22870(14) 0.65082(10) 0.0340(5) Uani 1 1 d .
C31 C 0.5315(2) 0.16702(14) 0.70591(11) 0.0386(5) Uani 1 1 d .
C32 C 0.5866(3) 0.10400(19) 0.70066(15) 0.0627(8) Uani 1 1 d .
H32A H 0.6285 0.0965 0.6621 0.075 Uiso 1 1 calc R
C33 C 0.5803(4) 0.0522(2) 0.75169(19) 0.0854(11) Uani 1 1 d .
H33A H 0.6183 0.0102 0.7474 0.102 Uiso 1 1 calc R
C34 C 0.5189(3) 0.0616(2) 0.80879(17) 0.0767(10) Uani 1 1 d .
H34A H 0.5153 0.0265 0.8432 0.092 Uiso 1 1 calc R
C35 C 0.4634(3) 0.1228(2) 0.81469(14) 0.0685(9) Uani 1 1 d .
H35A H 0.4211 0.1294 0.8533 0.082 Uiso 1 1 calc R
C36 C 0.4693(3) 0.17568(18) 0.76364(13) 0.0542(7) Uani 1 1 d .
H36A H 0.4309 0.2175 0.7683 0.065 Uiso 1 1 calc R
C37 C 0.4572(2) 0.27793(15) 0.65519(11) 0.0374(5) Uani 1 1 d .
C38 C 0.3309(2) 0.23257(18) 0.64862(13) 0.0495(6) Uani 1 1 d .
H38A H 0.3029 0.1724 0.6382 0.059 Uiso 1 1 calc R
C39 C 0.2463(3) 0.2753(2) 0.65724(14) 0.0594(7) Uani 1 1 d .
H39A H 0.1622 0.2438 0.6529 0.071 Uiso 1 1 calc R
C40 C 0.2857(3) 0.3642(2) 0.67216(15) 0.0657(8) Uani 1 1 d .
H40A H 0.2287 0.3929 0.6785 0.079 Uiso 1 1 calc R
C41 C 0.4097(3) 0.4101(2) 0.67753(15) 0.0626(8) Uani 1 1 d .
H41A H 0.4368 0.4704 0.6869 0.075 Uiso 1 1 calc R
C42 C 0.4949(3) 0.36777(16) 0.66924(13) 0.0481(6) Uani 1 1 d .
H42A H 0.5787 0.4000 0.6731 0.058 Uiso 1 1 calc R
C43 C 0.6834(2) 0.28976(14) 0.65560(11) 0.0345(5) Uani 1 1 d .
C44 C 0.7409(2) 0.32093(18) 0.59852(13) 0.0557(7) Uani 1 1 d .
H44A H 0.6991 0.3027 0.5553 0.067 Uiso 1 1 calc R
C45 C 0.8609(3) 0.3794(2) 0.60528(15) 0.0712(9) Uani 1 1 d .
H45A H 0.8988 0.3997 0.5664 0.085 Uiso 1 1 calc R
C46 C 0.9242(3) 0.40737(19) 0.66808(15) 0.0621(8) Uani 1 1 d .
H46A H 1.0046 0.4463 0.6721 0.075 Uiso 1 1 calc R
C47 C 0.8676(2) 0.37735(17) 0.72493(14) 0.0556(7) Uani 1 1 d .
H47A H 0.9096 0.3963 0.7680 0.067 Uiso 1 1 calc R
C48 C 0.7492(2) 0.31934(16) 0.71870(12) 0.0474(6) Uani 1 1 d .
H48A H 0.7123 0.2994 0.7579 0.057 Uiso 1 1 calc R
C49 C 0.9693(2) 0.26732(14) 0.15968(11) 0.0365(5) Uani 1 1 d .
C50 C 1.1075(2) 0.32082(15) 0.16437(11) 0.0383(5) Uani 1 1 d .
C51 C 1.1925(2) 0.27864(17) 0.15120(13) 0.0489(6) Uani 1 1 d .
H51A H 1.1649 0.2188 0.1385 0.059 Uiso 1 1 calc R
C52 C 1.3181(3) 0.3250(2) 0.15680(15) 0.0590(7) Uani 1 1 d .
H52A H 1.3739 0.2957 0.1481 0.071 Uiso 1 1 calc R
C53 C 1.3613(3) 0.4130(2) 0.17489(15) 0.0635(8) Uani 1 1 d .
H53A H 1.4457 0.4437 0.1787 0.076 Uiso 1 1 calc R
C54 C 1.2782(3) 0.45550(19) 0.18735(15) 0.0626(8) Uani 1 1 d .
H54A H 1.3067 0.5154 0.1993 0.075 Uiso 1 1 calc R
C55 C 1.1523(2) 0.41010(16) 0.18242(13) 0.0493(6) Uani 1 1 d .
H55A H 1.0973 0.4399 0.1913 0.059 Uiso 1 1 calc R
C56 C 0.8892(2) 0.32546(14) 0.15845(11) 0.0370(5) Uani 1 1 d .
C57 C 0.8492(2) 0.34540(15) 0.09710(12) 0.0441(6) Uani 1 1 d .
H57A H 0.8700 0.3224 0.0558 0.053 Uiso 1 1 calc R
C58 C 0.7786(3) 0.39907(17) 0.09653(15) 0.0554(7) Uani 1 1 d .
H58A H 0.7527 0.4119 0.0549 0.067 Uiso 1 1 calc R
C59 C 0.7463(3) 0.43355(18) 0.15650(16) 0.0603(7) Uani 1 1 d .
H59A H 0.6983 0.4692 0.1558 0.072 Uiso 1 1 calc R
C60 C 0.7858(3) 0.41479(18) 0.21801(16) 0.0621(8) Uani 1 1 d .
H60A H 0.7652 0.4385 0.2591 0.075 Uiso 1 1 calc R
C61 C 0.8557(3) 0.36119(17) 0.21891(13) 0.0545(7) Uani 1 1 d .
H61A H 0.8811 0.3486 0.2607 0.065 Uiso 1 1 calc R
C62 C 0.9350(2) 0.21150(14) 0.21870(11) 0.0385(5) Uani 1 1 d .
C63 C 1.0169(2) 0.21681(17) 0.27309(12) 0.0477(6) Uani 1 1 d .
H63A H 1.0982 0.2538 0.2742 0.057 Uiso 1 1 calc R
C64 C 0.9788(3) 0.16723(19) 0.32627(13) 0.0585(7) Uani 1 1 d .
H64A H 1.0350 0.1711 0.3626 0.070 Uiso 1 1 calc R
C65 C 0.8602(3) 0.11301(18) 0.32588(15) 0.0627(8) Uani 1 1 d .
H65A H 0.8353 0.0806 0.3621 0.075 Uiso 1 1 calc R
C66 C 0.7775(3) 0.10616(17) 0.27219(15) 0.0610(8) Uani 1 1 d .
H66A H 0.6965 0.0689 0.2716 0.073 Uiso 1 1 calc R
C67 C 0.8150(2) 0.15503(16) 0.21858(13) 0.0504(6) Uani 1 1 d .
H67A H 0.7586 0.1498 0.1820 0.060 Uiso 1 1 calc R
C68 C 1.05219(19) 0.23386(13) -0.09801(10) 0.0314(4) Uani 1 1 d .
C69 C 1.1892(2) 0.29042(14) -0.08840(11) 0.0356(5) Uani 1 1 d .
C70 C 1.2482(3) 0.32262(19) -0.02442(14) 0.0651(8) Uani 1 1 d .
H70A H 1.2047 0.3096 0.0143 0.078 Uiso 1 1 calc R
C71 C 1.3717(3) 0.3743(2) -0.01673(17) 0.0817(11) Uani 1 1 d .
H71A H 1.4103 0.3950 0.0270 0.098 Uiso 1 1 calc R
C72 C 1.4372(3) 0.3950(2) -0.07307(17) 0.0686(8) Uani 1 1 d .
H72A H 1.5203 0.4290 -0.0678 0.082 Uiso 1 1 calc R
C73 C 1.3795(3) 0.36534(19) -0.13649(16) 0.0642(8) Uani 1 1 d .
H73A H 1.4228 0.3803 -0.1750 0.077 Uiso 1 1 calc R
C74 C 1.2567(2) 0.31296(17) -0.14450(13) 0.0519(6) Uani 1 1 d .
H74A H 1.2188 0.2925 -0.1885 0.062 Uiso 1 1 calc R
C75 C 1.0261(2) 0.17240(14) -0.16594(11) 0.0364(5) Uani 1 1 d .
C76 C 1.0716(3) 0.10455(17) -0.17205(14) 0.0586(7) Uani 1 1 d .
H76A H 1.1135 0.0943 -0.1345 0.070 Uiso 1 1 calc R
C77 C 1.0554(4) 0.0517(2) -0.23352(17) 0.0795(10) Uani 1 1 d .
H77A H 1.0868 0.0062 -0.2370 0.095 Uiso 1 1 calc R
C78 C 0.9941(3) 0.0654(2) -0.28932(16) 0.0752(10) Uani 1 1 d .
H78A H 0.9839 0.0296 -0.3307 0.090 Uiso 1 1 calc R
C79 C 0.9478(3) 0.1318(2) -0.28391(14) 0.0657(8) Uani 1 1 d .
H79A H 0.9047 0.1408 -0.3216 0.079 Uiso 1 1 calc R
C80 C 0.9643(2) 0.18620(18) -0.22258(12) 0.0509(6) Uani 1 1 d .
H80A H 0.9337 0.2321 -0.2197 0.061 Uiso 1 1 calc R
C81 C 0.9648(2) 0.28685(14) -0.09258(11) 0.0353(5) Uani 1 1 d .
C82 C 1.0085(2) 0.37718(15) -0.08507(12) 0.0457(6) Uani 1 1 d .
H82A H 1.0931 0.4068 -0.0820 0.055 Uiso 1 1 calc R
C83 C 0.9277(3) 0.42346(18) -0.08204(14) 0.0571(7) Uani 1 1 d .
H83A H 0.9583 0.4839 -0.0766 0.069 Uiso 1 1 calc R
C84 C 0.8022(3) 0.38061(19) -0.08698(13) 0.0570(7) Uani 1 1 d .
H84A H 0.7480 0.4119 -0.0858 0.068 Uiso 1 1 calc R
C85 C 0.7571(2) 0.29107(19) -0.09369(13) 0.0523(7) Uani 1 1 d .
H85A H 0.6723 0.2619 -0.0964 0.063 Uiso 1 1 calc R
C86 C 0.8379(2) 0.24459(16) -0.09643(12) 0.0434(6) Uani 1 1 d .
H86A H 0.8068 0.1842 -0.1009 0.052 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
O2 S1 O1 113.33(11) . .
O2 S1 O3 112.78(11) . .
O1 S1 O3 112.93(12) . .
O2 S1 C2 107.78(11) . .
O1 S1 C2 104.02(10) . .
O3 S1 C2 105.11(10) . .
O4 S2 O6 113.32(11) . .
O4 S2 O5 113.04(10) . .
O6 S2 O5 112.54(11) . .
O4 S2 C7 107.72(10) . .
O6 S2 C7 104.88(10) . .
O5 S2 C7 104.46(10) . .
C11 N1 H1N1 108.7 . .
C11 N1 H1N2 110.5 . .
H1N1 N1 H1N2 109.5 . .
C30 N2 H2N1 109.5 . .
C30 N2 H2N2 109.3 . .
H2N1 N2 H2N2 109.5 . .
C30 N2 H2N3 109.6 . .
H2N1 N2 H2N3 109.5 . .
H2N2 N2 H2N3 109.5 . .
C49 N3 H3N1 109.3 . .
C49 N3 H3N2 109.1 . .
H3N1 N3 H3N2 109.5 . .
C68 N4 H4N1 109.5 . .
C68 N4 H4N2 109.4 . .
H4N1 N4 H4N2 109.5 . .
C68 N4 H4N3 109.5 . .
H4N1 N4 H4N3 109.5 . .
H4N2 N4 H4N3 109.5 . .
C2 C1 C5 120.2(2) . 2_556
C2 C1 H1A 119.9 . .
C5 C1 H1A 119.9 2_556 .
C1 C2 C3 121.1(2) . .
C1 C2 S1 118.19(17) . .
C3 C2 S1 120.64(15) . .
C4 C3 C2 123.36(19) . .
C4 C3 C3 118.7(2) . 2_556
C2 C3 C3 117.9(2) . 2_556
C5 C4 C3 121.1(2) . .
C5 C4 H4A 119.4 . .
C3 C4 H4A 119.4 . .
C4 C5 C1 120.8(2) . 2_556
C4 C5 H5A 119.6 . .
C1 C5 H5A 119.6 2_556 .
C7 C6 C10 120.0(2) . 2_655
C7 C6 H6A 120.0 . .
C10 C6 H6A 120.0 2_655 .
C6 C7 C8 121.13(19) . .
C6 C7 S2 117.89(17) . .
C8 C7 S2 120.89(15) . .
C9 C8 C7 123.18(18) . .
C9 C8 C8 118.7(2) . 2_655
C7 C8 C8 118.2(2) . 2_655
C10 C9 C8 121.1(2) . .
C10 C9 H9A 119.5 . .
C8 C9 H9A 119.5 . .
C9 C10 C6 121.0(2) . 2_655
C9 C10 H10A 119.5 . .
C6 C10 H10A 119.5 2_655 .
N1 C11 C12 107.15(18) . .
N1 C11 C18 106.14(18) . .
C12 C11 C18 111.63(18) . .
N1 C11 C24 110.40(17) . .
C12 C11 C24 109.49(19) . .
C18 C11 C24 111.89(19) . .
C17 C12 C13 116.8(2) . .
C17 C12 C11 122.4(2) . .
C13 C12 C11 120.8(2) . .
C14 C13 C12 120.8(3) . .
C14 C13 H13A 119.6 . .
C12 C13 H13A 119.6 . .
C15 C14 C13 121.5(3) . .
C15 C14 H14A 119.2 . .
C13 C14 H14A 119.2 . .
C16 C15 C14 118.7(3) . .
C16 C15 H15A 120.6 . .
C14 C15 H15A 120.6 . .
C15 C16 C17 120.5(3) . .
C15 C16 H16A 119.8 . .
C17 C16 H16A 119.8 . .
C16 C17 C12 121.7(2) . .
C16 C17 H17A 119.2 . .
C12 C17 H17A 119.2 . .
C19 C18 C23 117.8(2) . .
C19 C18 C11 122.5(2) . .
C23 C18 C11 119.7(2) . .
C18 C19 C20 121.3(2) . .
C18 C19 H19A 119.3 . .
C20 C19 H19A 119.3 . .
C21 C20 C19 120.2(3) . .
C21 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
C20 C21 C22 119.1(3) . .
C20 C21 H21A 120.4 . .
C22 C21 H21A 120.4 . .
C21 C22 C23 120.8(3) . .
C21 C22 H22A 119.6 . .
C23 C22 H22A 119.6 . .
C22 C23 C18 120.7(3) . .
C22 C23 H23A 119.6 . .
C18 C23 H23A 119.6 . .
C29 C24 C25 118.2(2) . .
C29 C24 C11 122.7(2) . .
C25 C24 C11 119.0(2) . .
C26 C25 C24 120.9(3) . .
C26 C25 H25A 119.5 . .
C24 C25 H25A 119.5 . .
C27 C26 C25 120.0(3) . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C28 C27 C26 119.7(3) . .
C28 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
C27 C28 C29 120.8(3) . .
C27 C28 H28A 119.6 . .
C29 C28 H28A 119.6 . .
C24 C29 C28 120.4(3) . .
C24 C29 H29A 119.8 . .
C28 C29 H29A 119.8 . .
N2 C30 C43 108.08(17) . .
N2 C30 C37 107.41(16) . .
C43 C30 C37 112.41(18) . .
N2 C30 C31 107.16(17) . .
C43 C30 C31 110.10(17) . .
C37 C30 C31 111.43(18) . .
C32 C31 C36 117.9(2) . .
C32 C31 C30 119.4(2) . .
C36 C31 C30 122.6(2) . .
C33 C32 C31 120.8(3) . .
C33 C32 H32A 119.6 . .
C31 C32 H32A 119.6 . .
C34 C33 C32 120.8(3) . .
C34 C33 H33A 119.6 . .
C32 C33 H33A 119.6 . .
C35 C34 C33 119.3(3) . .
C35 C34 H34A 120.4 . .
C33 C34 H34A 120.4 . .
C34 C35 C36 120.5(3) . .
C34 C35 H35A 119.8 . .
C36 C35 H35A 119.8 . .
C31 C36 C35 120.8(3) . .
C31 C36 H36A 119.6 . .
C35 C36 H36A 119.6 . .
C42 C37 C38 117.5(2) . .
C42 C37 C30 122.2(2) . .
C38 C37 C30 120.2(2) . .
C39 C38 C37 121.1(3) . .
C39 C38 H38A 119.4 . .
C37 C38 H38A 119.4 . .
C40 C39 C38 120.4(3) . .
C40 C39 H39A 119.8 . .
C38 C39 H39A 119.8 . .
C41 C40 C39 119.3(3) . .
C41 C40 H40A 120.3 . .
C39 C40 H40A 120.3 . .
C40 C41 C42 120.6(3) . .
C40 C41 H41A 119.7 . .
C42 C41 H41A 119.7 . .
C41 C42 C37 121.0(3) . .
C41 C42 H42A 119.5 . .
C37 C42 H42A 119.5 . .
C44 C43 C48 117.6(2) . .
C44 C43 C30 121.97(19) . .
C48 C43 C30 120.3(2) . .
C43 C44 C45 120.3(2) . .
C43 C44 H44A 119.8 . .
C45 C44 H44A 119.8 . .
C46 C45 C44 121.0(3) . .
C46 C45 H45A 119.5 . .
C44 C45 H45A 119.5 . .
C45 C46 C47 119.1(3) . .
C45 C46 H46A 120.4 . .
C47 C46 H46A 120.4 . .
C46 C47 C48 120.3(2) . .
C46 C47 H47A 119.8 . .
C48 C47 H47A 119.8 . .
C47 C48 C43 121.7(2) . .
C47 C48 H48A 119.2 . .
C43 C48 H48A 119.2 . .
N3 C49 C56 108.04(17) . .
N3 C49 C50 105.66(17) . .
C56 C49 C50 111.54(18) . .
N3 C49 C62 109.86(17) . .
C56 C49 C62 109.46(18) . .
C50 C49 C62 112.13(18) . .
C55 C50 C51 117.9(2) . .
C55 C50 C49 122.8(2) . .
C51 C50 C49 119.3(2) . .
C52 C51 C50 120.6(2) . .
C52 C51 H51A 119.7 . .
C50 C51 H51A 119.7 . .
C53 C52 C51 121.0(3) . .
C53 C52 H52A 119.5 . .
C51 C52 H52A 119.5 . .
C52 C53 C54 119.0(3) . .
C52 C53 H53A 120.5 . .
C54 C53 H53A 120.5 . .
C53 C54 C55 120.8(3) . .
C53 C54 H54A 119.6 . .
C55 C54 H54A 119.6 . .
C50 C55 C54 120.8(3) . .
C50 C55 H55A 119.6 . .
C54 C55 H55A 119.6 . .
C57 C56 C61 117.7(2) . .
C57 C56 C49 121.2(2) . .
C61 C56 C49 121.1(2) . .
C58 C57 C56 120.8(2) . .
C58 C57 H57A 119.6 . .
C56 C57 H57A 119.6 . .
C59 C58 C57 120.8(3) . .
C59 C58 H58A 119.6 . .
C57 C58 H58A 119.6 . .
C58 C59 C60 119.2(3) . .
C58 C59 H59A 120.4 . .
C60 C59 H59A 120.4 . .
C61 C60 C59 120.3(3) . .
C61 C60 H60A 119.9 . .
C59 C60 H60A 119.9 . .
C60 C61 C56 121.3(2) . .
C60 C61 H61A 119.4 . .
C56 C61 H61A 119.4 . .
C63 C62 C67 118.1(2) . .
C63 C62 C49 123.2(2) . .
C67 C62 C49 118.7(2) . .
C62 C63 C64 120.4(3) . .
C62 C63 H63A 119.8 . .
C64 C63 H63A 119.8 . .
C65 C64 C63 120.8(3) . .
C65 C64 H64A 119.6 . .
C63 C64 H64A 119.6 . .
C64 C65 C66 119.9(3) . .
C64 C65 H65A 120.1 . .
C66 C65 H65A 120.1 . .
C65 C66 C67 119.8(3) . .
C65 C66 H66A 120.1 . .
C67 C66 H66A 120.1 . .
C62 C67 C66 121.0(3) . .
C62 C67 H67A 119.5 . .
C66 C67 H67A 119.5 . .
N4 C68 C81 106.47(16) . .
N4 C68 C69 107.73(16) . .
C81 C68 C69 113.20(17) . .
N4 C68 C75 107.02(16) . .
C81 C68 C75 111.77(17) . .
C69 C68 C75 110.30(17) . .
C70 C69 C74 117.5(2) . .
C70 C69 C68 121.7(2) . .
C74 C69 C68 120.7(2) . .
C69 C70 C71 120.9(3) . .
C69 C70 H70A 119.5 . .
C71 C70 H70A 119.5 . .
C72 C71 C70 120.5(3) . .
C72 C71 H71A 119.7 . .
C70 C71 H71A 119.7 . .
C73 C72 C71 119.2(3) . .
C73 C72 H72A 120.4 . .
C71 C72 H72A 120.4 . .
C72 C73 C74 120.5(3) . .
C72 C73 H73A 119.7 . .
C74 C73 H73A 119.7 . .
C69 C74 C73 121.2(2) . .
C69 C74 H74A 119.4 . .
C73 C74 H74A 119.4 . .
C76 C75 C80 118.5(2) . .
C76 C75 C68 119.4(2) . .
C80 C75 C68 121.9(2) . .
C75 C76 C77 120.4(3) . .
C75 C76 H76A 119.8 . .
C77 C76 H76A 119.8 . .
C78 C77 C76 120.9(3) . .
C78 C77 H77A 119.6 . .
C76 C77 H77A 119.6 . .
C79 C78 C77 119.3(3) . .
C79 C78 H78A 120.3 . .
C77 C78 H78A 120.3 . .
C78 C79 C80 120.5(3) . .
C78 C79 H79A 119.7 . .
C80 C79 H79A 119.7 . .
C75 C80 C79 120.2(3) . .
C75 C80 H80A 119.9 . .
C79 C80 H80A 119.9 . .
C86 C81 C82 118.2(2) . .
C86 C81 C68 119.91(19) . .
C82 C81 C68 121.9(2) . .
C83 C82 C81 120.8(2) . .
C83 C82 H82A 119.6 . .
C81 C82 H82A 119.6 . .
C84 C83 C82 120.3(3) . .
C84 C83 H83A 119.9 . .
C82 C83 H83A 119.9 . .
C83 C84 C85 119.8(2) . .
C83 C84 H84A 120.1 . .
C85 C84 H84A 120.1 . .
C84 C85 C86 120.0(3) . .
C84 C85 H85A 120.0 . .
C86 C85 H85A 120.0 . .
C85 C86 C81 120.9(2) . .
C85 C86 H86A 119.5 . .
C81 C86 H86A 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.4469(18) .
S1 O1 1.4510(19) .
S1 O3 1.4523(17) .
S1 C2 1.776(2) .
S2 O4 1.4487(17) .
S2 O6 1.4520(17) .
S2 O5 1.4532(17) .
S2 C7 1.778(2) .
N1 C11 1.442(3) .
N1 H1N1 0.8600 .
N1 H1N2 0.8600 .
N2 C30 1.520(3) .
N2 H2N1 0.8600 .
N2 H2N2 0.8600 .
N2 H2N3 0.8600 .
N3 C49 1.444(2) .
N3 H3N1 0.8600 .
N3 H3N2 0.8600 .
N4 C68 1.524(3) .
N4 H4N1 0.8601 .
N4 H4N2 0.8599 .
N4 H4N3 0.8599 .
C1 C2 1.362(3) .
C1 C5 1.407(3) 2_556
C1 H1A 0.9300 .
C2 C3 1.430(3) .
C3 C4 1.419(3) .
C3 C3 1.435(4) 2_556
C4 C5 1.352(3) .
C4 H4A 0.9300 .
C5 C1 1.407(3) 2_556
C5 H5A 0.9300 .
C6 C7 1.366(3) .
C6 C10 1.406(3) 2_655
C6 H6A 0.9300 .
C7 C8 1.429(3) .
C8 C9 1.422(3) .
C8 C8 1.430(4) 2_655
C9 C10 1.354(3) .
C9 H9A 0.9300 .
C10 C6 1.406(3) 2_655
C10 H10A 0.9300 .
C11 C12 1.529(3) .
C11 C18 1.535(3) .
C11 C24 1.538(3) .
C12 C17 1.384(3) .
C12 C13 1.387(3) .
C13 C14 1.378(4) .
C13 H13A 0.9300 .
C14 C15 1.361(4) .
C14 H14A 0.9300 .
C15 C16 1.360(4) .
C15 H15A 0.9300 .
C16 C17 1.383(4) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.384(3) .
C18 C23 1.386(3) .
C19 C20 1.385(4) .
C19 H19A 0.9300 .
C20 C21 1.373(4) .
C20 H20A 0.9300 .
C21 C22 1.377(4) .
C21 H21A 0.9300 .
C22 C23 1.382(4) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 C29 1.384(3) .
C24 C25 1.388(3) .
C25 C26 1.381(4) .
C25 H25A 0.9300 .
C26 C27 1.376(4) .
C26 H26A 0.9300 .
C27 C28 1.359(4) .
C27 H27A 0.9300 .
C28 C29 1.386(3) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 C43 1.530(3) .
C30 C37 1.531(3) .
C30 C31 1.535(3) .
C31 C32 1.379(3) .
C31 C36 1.380(3) .
C32 C33 1.373(4) .
C32 H32A 0.9300 .
C33 C34 1.367(5) .
C33 H33A 0.9300 .
C34 C35 1.356(4) .
C34 H34A 0.9300 .
C35 C36 1.386(4) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 C42 1.388(3) .
C37 C38 1.390(3) .
C38 C39 1.381(4) .
C38 H38A 0.9300 .
C39 C40 1.374(4) .
C39 H39A 0.9300 .
C40 C41 1.369(4) .
C40 H40A 0.9300 .
C41 C42 1.382(4) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
C43 C44 1.381(3) .
C43 C48 1.383(3) .
C44 C45 1.389(4) .
C44 H44A 0.9300 .
C45 C46 1.364(4) .
C45 H45A 0.9300 .
C46 C47 1.367(4) .
C46 H46A 0.9300 .
C47 C48 1.372(3) .
C47 H47A 0.9300 .
C48 H48A 0.9300 .
C49 C56 1.533(3) .
C49 C50 1.535(3) .
C49 C62 1.537(3) .
C50 C55 1.386(3) .
C50 C51 1.389(3) .
C51 C52 1.387(4) .
C51 H51A 0.9300 .
C52 C53 1.368(4) .
C52 H52A 0.9300 .
C53 C54 1.371(4) .
C53 H53A 0.9300 .
C54 C55 1.387(4) .
C54 H54A 0.9300 .
C55 H55A 0.9300 .
C56 C57 1.387(3) .
C56 C61 1.390(3) .
C57 C58 1.383(3) .
C57 H57A 0.9300 .
C58 C59 1.368(4) .
C58 H58A 0.9300 .
C59 C60 1.379(4) .
C59 H59A 0.9300 .
C60 C61 1.376(4) .
C60 H60A 0.9300 .
C61 H61A 0.9300 .
C62 C63 1.378(3) .
C62 C67 1.385(3) .
C63 C64 1.388(3) .
C63 H63A 0.9300 .
C64 C65 1.360(4) .
C64 H64A 0.9300 .
C65 C66 1.367(4) .
C65 H65A 0.9300 .
C66 C67 1.387(4) .
C66 H66A 0.9300 .
C67 H67A 0.9300 .
C68 C81 1.532(3) .
C68 C69 1.535(3) .
C68 C75 1.541(3) .
C69 C70 1.373(3) .
C69 C74 1.381(3) .
C70 C71 1.386(4) .
C70 H70A 0.9300 .
C71 C72 1.369(4) .
C71 H71A 0.9300 .
C72 C73 1.354(4) .
C72 H72A 0.9300 .
C73 C74 1.383(4) .
C73 H73A 0.9300 .
C74 H74A 0.9300 .
C75 C76 1.376(3) .
C75 C80 1.380(3) .
C76 C77 1.379(4) .
C76 H76A 0.9300 .
C77 C78 1.364(4) .
C77 H77A 0.9300 .
C78 C79 1.360(4) .
C78 H78A 0.9300 .
C79 C80 1.389(4) .
C79 H79A 0.9300 .
C80 H80A 0.9300 .
C81 C86 1.389(3) .
C81 C82 1.391(3) .
C82 C83 1.381(3) .
C82 H82A 0.9300 .
C83 C84 1.376(4) .
C83 H83A 0.9300 .
C84 C85 1.379(4) .
C84 H84A 0.9300 .
C85 C86 1.384(3) .
C85 H85A 0.9300 .
C86 H86A 0.9300 .
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
N1 H1N1 O2 0.86 2.31 2.785(2) 115.4 .
N2 H2N1 N1 0.86 2.15 2.857(2) 138.9 .
N2 H2N2 O3 0.86 1.97 2.751(2) 149.9 2_656
N2 H2N3 O1 0.86 1.95 2.733(2) 149.9 .
N3 H3N2 O4 0.86 2.36 2.804(2) 112.6 .
N4 H4N1 N3 0.86 2.21 2.899(2) 137.0 .
N4 H4N2 O5 0.86 1.93 2.714(2) 150.7 .
N4 H4N3 O6 0.86 1.95 2.728(2) 150.2 2_755
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_4
C5 C1 C2 C3 -1.7(3) 2_556 .
C5 C1 C2 S1 175.35(17) 2_556 .
O2 S1 C2 C1 124.83(18) . .
O1 S1 C2 C1 -114.59(18) . .
O3 S1 C2 C1 4.3(2) . .
O2 S1 C2 C3 -58.09(19) . .
O1 S1 C2 C3 62.49(19) . .
O3 S1 C2 C3 -178.60(17) . .
C1 C2 C3 C4 -179.0(2) . .
S1 C2 C3 C4 4.0(3) . .
C1 C2 C3 C3 1.2(4) . 2_556
S1 C2 C3 C3 -175.75(19) . 2_556
C2 C3 C4 C5 -179.4(2) . .
C3 C3 C4 C5 0.4(4) 2_556 .
C3 C4 C5 C1 0.1(4) . 2_556
C10 C6 C7 C8 0.9(3) 2_655 .
C10 C6 C7 S2 -175.52(17) 2_655 .
O4 S2 C7 C6 -123.27(18) . .
O6 S2 C7 C6 -2.3(2) . .
O5 S2 C7 C6 116.28(18) . .
O4 S2 C7 C8 60.25(19) . .
O6 S2 C7 C8 -178.76(17) . .
O5 S2 C7 C8 -60.20(18) . .
C6 C7 C8 C9 179.1(2) . .
S2 C7 C8 C9 -4.5(3) . .
C6 C7 C8 C8 -0.7(3) . 2_655
S2 C7 C8 C8 175.66(19) . 2_655
C7 C8 C9 C10 179.4(2) . .
C8 C8 C9 C10 -0.8(4) 2_655 .
C8 C9 C10 C6 0.6(3) . 2_655
N1 C11 C12 C17 -148.3(2) . .
C18 C11 C12 C17 95.9(3) . .
C24 C11 C12 C17 -28.6(3) . .
N1 C11 C12 C13 33.7(3) . .
C18 C11 C12 C13 -82.1(3) . .
C24 C11 C12 C13 153.4(2) . .
C17 C12 C13 C14 0.4(4) . .
C11 C12 C13 C14 178.5(3) . .
C12 C13 C14 C15 -0.1(5) . .
C13 C14 C15 C16 -0.2(5) . .
C14 C15 C16 C17 0.0(5) . .
C15 C16 C17 C12 0.3(4) . .
C13 C12 C17 C16 -0.6(4) . .
C11 C12 C17 C16 -178.6(2) . .
N1 C11 C18 C19 -133.0(2) . .
C12 C11 C18 C19 -16.6(3) . .
C24 C11 C18 C19 106.5(2) . .
N1 C11 C18 C23 47.5(3) . .
C12 C11 C18 C23 163.9(2) . .
C24 C11 C18 C23 -73.0(3) . .
C23 C18 C19 C20 0.7(4) . .
C11 C18 C19 C20 -178.8(2) . .
C18 C19 C20 C21 0.3(4) . .
C19 C20 C21 C22 -0.8(4) . .
C20 C21 C22 C23 0.3(4) . .
C21 C22 C23 C18 0.7(4) . .
C19 C18 C23 C22 -1.2(4) . .
C11 C18 C23 C22 178.3(2) . .
N1 C11 C24 C29 -127.2(2) . .
C12 C11 C24 C29 115.1(2) . .
C18 C11 C24 C29 -9.2(3) . .
N1 C11 C24 C25 57.3(3) . .
C12 C11 C24 C25 -60.5(3) . .
C18 C11 C24 C25 175.2(2) . .
C29 C24 C25 C26 -0.5(4) . .
C11 C24 C25 C26 175.2(2) . .
C24 C25 C26 C27 0.0(4) . .
C25 C26 C27 C28 0.8(4) . .
C26 C27 C28 C29 -1.0(4) . .
C25 C24 C29 C28 0.3(4) . .
C11 C24 C29 C28 -175.3(2) . .
C27 C28 C29 C24 0.5(4) . .
N2 C30 C31 C32 48.6(3) . .
C43 C30 C31 C32 -68.7(3) . .
C37 C30 C31 C32 165.8(2) . .
N2 C30 C31 C36 -136.1(2) . .
C43 C30 C31 C36 106.6(3) . .
C37 C30 C31 C36 -18.9(3) . .
C36 C31 C32 C33 -0.5(4) . .
C30 C31 C32 C33 175.0(3) . .
C31 C32 C33 C34 0.2(5) . .
C32 C33 C34 C35 0.2(6) . .
C33 C34 C35 C36 -0.4(5) . .
C32 C31 C36 C35 0.3(4) . .
C30 C31 C36 C35 -175.0(2) . .
C34 C35 C36 C31 0.1(5) . .
N2 C30 C37 C42 -125.1(2) . .
C43 C30 C37 C42 -6.3(3) . .
C31 C30 C37 C42 117.8(2) . .
N2 C30 C37 C38 58.3(3) . .
C43 C30 C37 C38 177.10(19) . .
C31 C30 C37 C38 -58.7(3) . .
C42 C37 C38 C39 -1.4(4) . .
C30 C37 C38 C39 175.3(2) . .
C37 C38 C39 C40 0.4(4) . .
C38 C39 C40 C41 0.8(4) . .
C39 C40 C41 C42 -1.1(4) . .
C40 C41 C42 C37 0.1(4) . .
C38 C37 C42 C41 1.1(4) . .
C30 C37 C42 C41 -175.5(2) . .
N2 C30 C43 C44 31.8(3) . .
C37 C30 C43 C44 -86.6(3) . .
C31 C30 C43 C44 148.6(2) . .
N2 C30 C43 C48 -151.7(2) . .
C37 C30 C43 C48 90.0(2) . .
C31 C30 C43 C48 -34.9(3) . .
C48 C43 C44 C45 0.4(4) . .
C30 C43 C44 C45 177.1(3) . .
C43 C44 C45 C46 -0.2(5) . .
C44 C45 C46 C47 -0.3(5) . .
C45 C46 C47 C48 0.5(5) . .
C46 C47 C48 C43 -0.3(4) . .
C44 C43 C48 C47 -0.2(4) . .
C30 C43 C48 C47 -176.9(2) . .
N3 C49 C50 C55 132.1(2) . .
C56 C49 C50 C55 14.9(3) . .
C62 C49 C50 C55 -108.2(2) . .
N3 C49 C50 C51 -49.0(3) . .
C56 C49 C50 C51 -166.2(2) . .
C62 C49 C50 C51 70.7(3) . .
C55 C50 C51 C52 0.6(4) . .
C49 C50 C51 C52 -178.3(2) . .
C50 C51 C52 C53 -0.4(4) . .
C51 C52 C53 C54 -0.2(4) . .
C52 C53 C54 C55 0.6(4) . .
C51 C50 C55 C54 -0.2(4) . .
C49 C50 C55 C54 178.7(2) . .
C53 C54 C55 C50 -0.4(4) . .
N3 C49 C56 C57 -25.3(3) . .
C50 C49 C56 C57 90.5(2) . .
C62 C49 C56 C57 -144.9(2) . .
N3 C49 C56 C61 155.8(2) . .
C50 C49 C56 C61 -88.5(3) . .
C62 C49 C56 C61 36.2(3) . .
C61 C56 C57 C58 0.1(4) . .
C49 C56 C57 C58 -178.9(2) . .
C56 C57 C58 C59 -0.2(4) . .
C57 C58 C59 C60 0.5(4) . .
C58 C59 C60 C61 -0.7(4) . .
C59 C60 C61 C56 0.6(4) . .
C57 C56 C61 C60 -0.3(4) . .
C49 C56 C61 C60 178.7(2) . .
N3 C49 C62 C63 123.8(2) . .
C56 C49 C62 C63 -117.7(2) . .
C50 C49 C62 C63 6.6(3) . .
N3 C49 C62 C67 -58.3(3) . .
C56 C49 C62 C67 60.2(3) . .
C50 C49 C62 C67 -175.5(2) . .
C67 C62 C63 C64 -0.6(4) . .
C49 C62 C63 C64 177.3(2) . .
C62 C63 C64 C65 -0.3(4) . .
C63 C64 C65 C66 0.9(4) . .
C64 C65 C66 C67 -0.4(4) . .
C63 C62 C67 C66 1.0(4) . .
C49 C62 C67 C66 -176.9(2) . .
C65 C66 C67 C62 -0.5(4) . .
N4 C68 C69 C70 -36.0(3) . .
C81 C68 C69 C70 81.5(3) . .
C75 C68 C69 C70 -152.5(2) . .
N4 C68 C69 C74 146.1(2) . .
C81 C68 C69 C74 -96.5(2) . .
C75 C68 C69 C74 29.6(3) . .
C74 C69 C70 C71 -1.3(4) . .
C68 C69 C70 C71 -179.4(3) . .
C69 C70 C71 C72 0.6(5) . .
C70 C71 C72 C73 0.9(6) . .
C71 C72 C73 C74 -1.6(5) . .
C70 C69 C74 C73 0.6(4) . .
C68 C69 C74 C73 178.7(2) . .
C72 C73 C74 C69 0.9(5) . .
N4 C68 C75 C76 -46.7(3) . .
C81 C68 C75 C76 -162.9(2) . .
C69 C68 C75 C76 70.3(3) . .
N4 C68 C75 C80 137.2(2) . .
C81 C68 C75 C80 21.0(3) . .
C69 C68 C75 C80 -105.9(2) . .
C80 C75 C76 C77 -0.1(4) . .
C68 C75 C76 C77 -176.3(3) . .
C75 C76 C77 C78 -0.1(5) . .
C76 C77 C78 C79 -0.4(5) . .
C77 C78 C79 C80 1.0(5) . .
C76 C75 C80 C79 0.7(4) . .
C68 C75 C80 C79 176.9(2) . .
C78 C79 C80 C75 -1.2(4) . .
N4 C68 C81 C86 -58.3(2) . .
C69 C68 C81 C86 -176.52(19) . .
C75 C68 C81 C86 58.2(3) . .
N4 C68 C81 C82 122.9(2) . .
C69 C68 C81 C82 4.7(3) . .
C75 C68 C81 C82 -120.6(2) . .
C86 C81 C82 C83 -0.5(3) . .
C68 C81 C82 C83 178.3(2) . .
C81 C82 C83 C84 -0.5(4) . .
C82 C83 C84 C85 1.2(4) . .
C83 C84 C85 C86 -0.9(4) . .
C84 C85 C86 C81 -0.1(4) . .
C82 C81 C86 C85 0.8(3) . .
C68 C81 C86 C85 -178.1(2) . .
