#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:53:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178410 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/31/4023170.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_4023170
loop_
_publ_author_name
'Akemi Ryoda'
'Nana Yajima'
'Toyokazu Haga'
'Takuya Kumamoto'
'Waka Nakanishi'
'Masatoshi Kawahata'
'Kentaro Yamaguchi'
'Tsutomu Ishikawa'
_publ_contact_author_address
;Graduate School of Pharmaceutical Sciences
Chiba University
1-33 Yayoi-cho
Inage-ku
Chiba-shi
Chiba 263-8522
Japan
;
_publ_contact_author_email       benti@p.chiba-u.ac.jp
_publ_contact_author_fax         81(43)2902910
_publ_contact_author_name        'Professor Tsutomu Ishikawa'
_publ_contact_author_phone       81(43)2902910
_publ_section_title
;
 Optical Resolution of (\+-)-1,2-Bis(2-methylphenyl)ethylene-1,2-diamine
 as a Chiral Framework for 2-Iminoimidazolidine with 2-Methylphenyl
 Pendant and the Guanidine-Catalyzed Asymmetric Michael Reaction
 of tert-Butyl Diphenyliminoacetate and Ethyl Acrylate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              133
_journal_page_last               141
_journal_paper_doi               10.1021/jo701923z
_journal_volume                  73
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '2(C16 H16 N2), 4(C10 H15 O4 S), 5(C6 H6)'
_chemical_formula_sum            'C102 H134 N4 O16 S4'
_chemical_formula_weight         1800.37
_chemical_name_common            'Tri(1S)-(+)-10-CSA Salt'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                105.818(4)
_cell_angle_beta                 99.498(4)
_cell_angle_gamma                114.094(2)
_cell_formula_units_Z            1
_cell_length_a                   13.038(3)
_cell_length_b                   14.627(3)
_cell_length_c                   16.662(6)
_cell_measurement_reflns_used    5736
_cell_measurement_temperature    90
_cell_measurement_theta_max      21.89
_cell_measurement_theta_min      2.18
_cell_volume                     2649.2(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19659
_diffrn_reflns_theta_full        22.22
_diffrn_reflns_theta_max         22.22
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9423
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         13233
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0481
_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)+(0.0677P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                11194
_reflns_number_total             13233
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo701923z-File001.cif
_cod_data_source_block           AR02112A
_cod_database_code               4023170
loop_
_symmetry_equiv_pos_as_xyz
'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
C1 C 0.5563(4) -0.0961(4) 0.5389(3) 0.0306(10) Uani 1 1 d . . .
H1 H 0.5863 -0.1059 0.4874 0.037 Uiso 1 1 calc R . .
C2 C 0.5355(4) -0.1899(4) 0.5651(3) 0.0421(13) Uani 1 1 d . . .
C3 C 0.5644(5) -0.2689(4) 0.5264(4) 0.0645(18) Uani 1 1 d . . .
C4 C 0.5417(7) -0.3546(5) 0.5559(6) 0.089(3) Uani 1 1 d . . .
H4 H 0.5584 -0.4107 0.5286 0.106 Uiso 1 1 calc R . .
C5 C 0.4947(7) -0.3573(6) 0.6252(7) 0.102(3) Uani 1 1 d . . .
H5 H 0.4786 -0.4164 0.6435 0.122 Uiso 1 1 calc R . .
C6 C 0.4714(5) -0.2783(5) 0.6670(5) 0.075(2) Uani 1 1 d . . .
H6 H 0.4423 -0.2798 0.7156 0.090 Uiso 1 1 calc R . .
C7 C 0.4916(4) -0.1948(4) 0.6365(4) 0.0536(15) Uani 1 1 d . . .
H7 H 0.4750 -0.1390 0.6648 0.064 Uiso 1 1 calc R . .
C8 C 0.4375(3) -0.0954(3) 0.5085(3) 0.0257(10) Uani 1 1 d . . .
H8 H 0.4024 -0.0949 0.5575 0.031 Uiso 1 1 calc R . .
C9 C 0.3527(4) -0.1972(4) 0.4306(3) 0.0335(11) Uani 1 1 d . . .
C10 C 0.2444(4) -0.2690(4) 0.4333(3) 0.0440(13) Uani 1 1 d . . .
C11 C 0.1721(6) -0.3628(5) 0.3599(4) 0.0768(19) Uani 1 1 d . . .
H11 H 0.0998 -0.4136 0.3624 0.092 Uiso 1 1 calc R . .
C12 C 0.1998(6) -0.3856(5) 0.2843(5) 0.085(2) Uani 1 1 d . . .
H12 H 0.1466 -0.4501 0.2349 0.102 Uiso 1 1 calc R . .
C13 C 0.3071(6) -0.3132(5) 0.2799(4) 0.0690(17) Uani 1 1 d . . .
H13 H 0.3277 -0.3278 0.2274 0.083 Uiso 1 1 calc R . .
C14 C 0.3835(4) -0.2197(4) 0.3531(3) 0.0456(13) Uani 1 1 d . . .
H14 H 0.4571 -0.1704 0.3509 0.055 Uiso 1 1 calc R . .
C15 C 0.6208(6) -0.2632(5) 0.4538(4) 0.081(2) Uani 1 1 d . . .
H15A H 0.6955 -0.1956 0.4756 0.097 Uiso 1 1 calc R . .
H15B H 0.5671 -0.2659 0.4036 0.097 Uiso 1 1 calc R . .
H15C H 0.6363 -0.3247 0.4354 0.097 Uiso 1 1 calc R . .
C16 C 0.2025(4) -0.2464(4) 0.5113(4) 0.0508(14) Uani 1 1 d . . .
H16C H 0.1221 -0.3041 0.4984 0.061 Uiso 1 1 calc R . .
H16B H 0.2023 -0.1770 0.5245 0.061 Uiso 1 1 calc R . .
H16A H 0.2556 -0.2434 0.5622 0.061 Uiso 1 1 calc R . .
C17 C 0.1348(3) 0.2385(3) 0.5629(3) 0.0226(9) Uani 1 1 d . . .
H17 H 0.1807 0.2335 0.5209 0.027 Uiso 1 1 calc R . .
C18 C 0.1189(3) 0.3366(3) 0.5737(3) 0.0266(10) Uani 1 1 d . . .
C19 C 0.1728(3) 0.4079(3) 0.5328(3) 0.0278(10) Uani 1 1 d . . .
C20 C 0.1520(4) 0.4959(3) 0.5444(3) 0.0318(11) Uani 1 1 d . . .
H20 H 0.1871 0.5446 0.5171 0.038 Uiso 1 1 calc R . .
C21 C 0.0824(4) 0.5158(4) 0.5939(3) 0.0371(11) Uani 1 1 d . . .
H21 H 0.0712 0.5774 0.6006 0.045 Uiso 1 1 calc R . .
C22 C 0.0296(4) 0.4459(4) 0.6334(3) 0.0370(12) Uani 1 1 d . . .
H22 H -0.0185 0.4586 0.6673 0.044 Uiso 1 1 calc R . .
C23 C 0.0472(4) 0.3564(4) 0.6230(3) 0.0303(11) Uani 1 1 d . . .
H23 H 0.0102 0.3077 0.6497 0.036 Uiso 1 1 calc R . .
C24 C 0.2020(4) 0.2421(3) 0.6505(3) 0.0265(10) Uani 1 1 d . . .
H24 H 0.1522 0.2402 0.6903 0.032 Uiso 1 1 calc R . .
C25 C 0.3208(4) 0.3432(3) 0.6968(3) 0.0259(10) Uani 1 1 d . . .
C26 C 0.3427(4) 0.4213(3) 0.7765(3) 0.0302(10) Uani 1 1 d . . .
C27 C 0.4552(4) 0.5105(4) 0.8169(3) 0.0396(12) Uani 1 1 d . . .
H27 H 0.4702 0.5647 0.8709 0.047 Uiso 1 1 calc R . .
C28 C 0.5442(4) 0.5223(4) 0.7811(3) 0.0424(12) Uani 1 1 d . . .
H28 H 0.6203 0.5835 0.8106 0.051 Uiso 1 1 calc R . .
C29 C 0.5237(4) 0.4450(4) 0.7015(3) 0.0361(11) Uani 1 1 d . . .
H29 H 0.5856 0.4529 0.6763 0.043 Uiso 1 1 calc R . .
C30 C 0.4125(3) 0.3563(3) 0.6594(3) 0.0285(10) Uani 1 1 d . . .
H30 H 0.3977 0.3037 0.6045 0.034 Uiso 1 1 calc R . .
C31 C 0.2467(4) 0.3890(4) 0.4766(3) 0.0369(11) Uani 1 1 d . . .
H31A H 0.1986 0.3192 0.4273 0.044 Uiso 1 1 calc R . .
H31B H 0.3144 0.3885 0.5118 0.044 Uiso 1 1 calc R . .
H31C H 0.2752 0.4469 0.4540 0.044 Uiso 1 1 calc R . .
C32 C 0.2484(4) 0.4082(4) 0.8227(3) 0.0365(11) Uani 1 1 d . . .
H32A H 0.2225 0.3403 0.8326 0.044 Uiso 1 1 calc R . .
H32B H 0.1805 0.4069 0.7859 0.044 Uiso 1 1 calc R . .
H32C H 0.2817 0.4690 0.8793 0.044 Uiso 1 1 calc R . .
C33 C 0.7027(4) 0.2738(4) 0.2416(3) 0.0487(13) Uani 1 1 d . . .
H33A H 0.7143 0.3212 0.2083 0.058 Uiso 1 1 calc R . .
H33B H 0.6893 0.3061 0.2960 0.058 Uiso 1 1 calc R . .
H33C H 0.6338 0.2030 0.2061 0.058 Uiso 1 1 calc R . .
C34 C 0.9165(5) 0.3722(5) 0.3165(4) 0.074(2) Uani 1 1 d . . .
H34A H 0.8985 0.4080 0.3669 0.089 Uiso 1 1 calc R . .
H34B H 0.9299 0.4146 0.2791 0.089 Uiso 1 1 calc R . .
H34C H 0.9878 0.3668 0.3374 0.089 Uiso 1 1 calc R . .
C35 C 0.8136(4) 0.2601(4) 0.2642(3) 0.0415(12) Uani 1 1 d . . .
C36 C 0.8304(4) 0.1937(5) 0.1829(3) 0.0511(15) Uani 1 1 d . . .
H36 H 0.8425 0.2269 0.1378 0.061 Uiso 1 1 calc R . .
C37 C 0.9335(4) 0.1785(6) 0.2231(3) 0.0609(17) Uani 1 1 d . . .
H37A H 0.9287 0.1105 0.1858 0.073 Uiso 1 1 calc R . .
H37B H 1.0106 0.2400 0.2322 0.073 Uiso 1 1 calc R . .
C38 C 0.9157(4) 0.1742(4) 0.3100(3) 0.0375(12) Uani 1 1 d . . .
C39 C 0.8005(3) 0.1789(3) 0.3099(3) 0.0261(10) Uani 1 1 d . . .
C40 C 0.7023(4) 0.0702(4) 0.2355(3) 0.0307(10) Uani 1 1 d . . .
H40A H 0.7117 0.0083 0.2415 0.037 Uiso 1 1 calc R . .
H40B H 0.6226 0.0586 0.2375 0.037 Uiso 1 1 calc R . .
C41 C 0.7200(4) 0.0829(5) 0.1501(3) 0.0484(14) Uani 1 1 d . . .
H41A H 0.6509 0.0821 0.1142 0.058 Uiso 1 1 calc R . .
H41B H 0.7336 0.0249 0.1149 0.058 Uiso 1 1 calc R . .
C42 C 0.7846(4) 0.2083(3) 0.4007(3) 0.0281(10) Uani 1 1 d . . .
H42A H 0.7357 0.2453 0.4013 0.034 Uiso 1 1 calc R . .
H42B H 0.8633 0.2607 0.4446 0.034 Uiso 1 1 calc R . .
C43 C 0.6827(4) 0.3159(4) 1.0131(3) 0.0460(13) Uani 1 1 d . . .
H43A H 0.7194 0.3637 1.0753 0.055 Uiso 1 1 calc R . .
H43B H 0.7322 0.3465 0.9792 0.055 Uiso 1 1 calc R . .
H43C H 0.6750 0.2444 1.0063 0.055 Uiso 1 1 calc R . .
C44 C 0.5732(4) 0.4151(4) 0.9849(3) 0.0430(12) Uani 1 1 d . . .
H44A H 0.6277 0.4447 0.9536 0.052 Uiso 1 1 calc R . .
H44B H 0.6045 0.4643 1.0466 0.052 Uiso 1 1 calc R . .
H44C H 0.4957 0.4069 0.9579 0.052 Uiso 1 1 calc R . .
C45 C 0.5603(4) 0.3049(4) 0.9797(3) 0.0328(11) Uani 1 1 d . . .
C46 C 0.4708(4) 0.2468(4) 1.0240(3) 0.0322(11) Uani 1 1 d . . .
H46 H 0.4935 0.2857 1.0888 0.039 Uiso 1 1 calc R . .
C47 C 0.3523(4) 0.2327(4) 0.9697(3) 0.0340(11) Uani 1 1 d . . .
H47A H 0.2832 0.1702 0.9701 0.041 Uiso 1 1 calc R . .
H47B H 0.3443 0.2987 0.9919 0.041 Uiso 1 1 calc R . .
C48 C 0.3658(4) 0.2132(3) 0.8799(3) 0.0243(10) Uani 1 1 d . . .
C49 C 0.4855(3) 0.2148(3) 0.8860(3) 0.0254(10) Uani 1 1 d . . .
C50 C 0.4687(4) 0.1112(4) 0.9019(3) 0.0308(11) Uani 1 1 d . . .
H50A H 0.5365 0.0980 0.8972 0.037 Uiso 1 1 calc R . .
H50B H 0.3949 0.0475 0.8593 0.037 Uiso 1 1 calc R . .
C51 C 0.4615(4) 0.1355(4) 0.9970(3) 0.0377(12) Uani 1 1 d . . .
H51A H 0.3855 0.0815 0.9981 0.045 Uiso 1 1 calc R . .
H51B H 0.5275 0.1356 1.0362 0.045 Uiso 1 1 calc R . .
C52 C 0.5336(3) 0.2369(3) 0.8111(3) 0.0275(10) Uani 1 1 d . . .
H52A H 0.6212 0.2759 0.8344 0.033 Uiso 1 1 calc R . .
H52B H 0.5083 0.2859 0.7939 0.033 Uiso 1 1 calc R . .
C53 C 0.1336(5) -0.1737(4) 0.1493(4) 0.0486(13) Uani 1 1 d . . .
H53A H 0.1111 -0.2193 0.0874 0.058 Uiso 1 1 calc R . .
H53B H 0.0698 -0.2055 0.1732 0.058 Uiso 1 1 calc R . .
H53C H 0.2063 -0.1689 0.1825 0.058 Uiso 1 1 calc R . .
C54 C 0.0400(4) -0.0720(4) 0.1057(3) 0.0427(12) Uani 1 1 d . . .
H54A H -0.0246 -0.1101 0.1267 0.051 Uiso 1 1 calc R . .
H54B H 0.0210 -0.1122 0.0430 0.051 Uiso 1 1 calc R . .
H54C H 0.0502 0.0007 0.1148 0.051 Uiso 1 1 calc R . .
C55 C 0.1541(4) -0.0632(4) 0.1566(3) 0.0352(11) Uani 1 1 d . . .
C56 C 0.2652(4) 0.0005(4) 0.1305(3) 0.0415(12) Uani 1 1 d . . .
H56 H 0.2601 -0.0346 0.0683 0.050 Uiso 1 1 calc R . .
C57 C 0.2733(5) 0.1103(4) 0.1527(3) 0.0480(13) Uani 1 1 d . . .
H57A H 0.2198 0.1124 0.1044 0.058 Uiso 1 1 calc R . .
H57B H 0.3553 0.1670 0.1654 0.058 Uiso 1 1 calc R . .
C58 C 0.2344(4) 0.1238(4) 0.2341(3) 0.0433(12) Uani 1 1 d . . .
C59 C 0.2054(3) 0.0213(4) 0.2515(3) 0.0322(11) Uani 1 1 d . . .
C60 C 0.3288(4) 0.0283(5) 0.2835(3) 0.0479(14) Uani 1 1 d . . .
H60A H 0.3861 0.0999 0.3298 0.057 Uiso 1 1 calc R . .
H60B H 0.3226 -0.0287 0.3067 0.057 Uiso 1 1 calc R . .
C61 C 0.3660(4) 0.0107(5) 0.1989(3) 0.0449(13) Uani 1 1 d . . .
H61A H 0.4420 0.0730 0.2072 0.054 Uiso 1 1 calc R . .
H61B H 0.3738 -0.0560 0.1820 0.054 Uiso 1 1 calc R . .
C62 C 0.1226(4) 0.0032(4) 0.3096(3) 0.0346(11) Uani 1 1 d . . .
H62A H 0.0515 -0.0680 0.2762 0.041 Uiso 1 1 calc R . .
H62B H 0.0959 0.0585 0.3165 0.041 Uiso 1 1 calc R . .
C63 C -0.0674(4) -0.2411(4) 0.6153(3) 0.0386(12) Uani 1 1 d . . .
H63A H -0.0614 -0.3063 0.5877 0.046 Uiso 1 1 calc R . .
H63B H -0.0384 -0.1909 0.5855 0.046 Uiso 1 1 calc R . .
H63C H -0.1503 -0.2609 0.6104 0.046 Uiso 1 1 calc R . .
C64 C 0.1380(4) -0.1353(4) 0.7190(3) 0.0353(11) Uani 1 1 d . . .
H64A H 0.1549 -0.0827 0.6906 0.042 Uiso 1 1 calc R . .
H64B H 0.1568 -0.1916 0.6898 0.042 Uiso 1 1 calc R . .
H64C H 0.1863 -0.0986 0.7811 0.042 Uiso 1 1 calc R . .
C65 C 0.0071(4) -0.1867(3) 0.7121(3) 0.0294(10) Uani 1 1 d . . .
C66 C -0.0273(4) -0.2694(3) 0.7593(3) 0.0320(11) Uani 1 1 d . . .
H66 H -0.0168 -0.3341 0.7340 0.038 Uiso 1 1 calc R . .
C67 C 0.0464(4) -0.1991(4) 0.8546(3) 0.0398(12) Uani 1 1 d . . .
H67A H 0.1269 -0.1916 0.8667 0.048 Uiso 1 1 calc R . .
H67B H 0.0083 -0.2287 0.8950 0.048 Uiso 1 1 calc R . .
C68 C 0.0496(4) -0.0912(4) 0.8628(3) 0.0309(10) Uani 1 1 d . . .
C69 C -0.0240(4) -0.1081(3) 0.7733(3) 0.0282(10) Uani 1 1 d . . .
C70 C -0.1532(4) -0.1845(4) 0.7674(3) 0.0391(12) Uani 1 1 d . . .
H70A H -0.1703 -0.1579 0.8223 0.047 Uiso 1 1 calc R . .
H70B H -0.2117 -0.1906 0.7174 0.047 Uiso 1 1 calc R . .
C71 C -0.1555(4) -0.2946(4) 0.7536(3) 0.0431(12) Uani 1 1 d . . .
H71A H -0.1788 -0.3208 0.8000 0.052 Uiso 1 1 calc R . .
H71B H -0.2111 -0.3498 0.6955 0.052 Uiso 1 1 calc R . .
C72 C -0.0013(4) 0.0023(3) 0.7715(3) 0.0285(10) Uani 1 1 d . . .
H72A H 0.0855 0.0485 0.7896 0.034 Uiso 1 1 calc R . .
H72B H -0.0294 0.0349 0.8173 0.034 Uiso 1 1 calc R . .
C73 C 0.6883(5) -0.0046(5) 0.8758(3) 0.0465(13) Uani 1 1 d . . .
H73 H 0.6115 -0.0310 0.8372 0.056 Uiso 1 1 calc R . .
C74 C 0.7101(5) -0.0651(5) 0.9188(3) 0.0507(14) Uani 1 1 d . . .
H74 H 0.6482 -0.1343 0.9090 0.061 Uiso 1 1 calc R . .
C75 C 0.8215(5) -0.0274(5) 0.9767(3) 0.0499(14) Uani 1 1 d . . .
H75 H 0.8359 -0.0697 1.0068 0.060 Uiso 1 1 calc R . .
C76 C 0.9102(5) 0.0725(5) 0.9893(3) 0.0511(14) Uani 1 1 d . . .
H76 H 0.9870 0.0992 1.0282 0.061 Uiso 1 1 calc R . .
C77 C 0.8895(5) 0.1341(5) 0.9464(3) 0.0514(14) Uani 1 1 d . . .
H77 H 0.9510 0.2035 0.9561 0.062 Uiso 1 1 calc R . .
C78 C 0.7770(5) 0.0933(5) 0.8885(3) 0.0499(14) Uani 1 1 d . . .
H78 H 0.7623 0.1348 0.8576 0.060 Uiso 1 1 calc R . .
C79 C 0.9154(7) 0.3347(6) 0.8211(7) 0.084(2) Uani 1 1 d . . .
H79 H 0.9343 0.2779 0.8016 0.101 Uiso 1 1 calc R . .
C80 C 0.9631(6) 0.4047(9) 0.9058(7) 0.101(3) Uani 1 1 d . . .
H80 H 1.0148 0.3968 0.9475 0.121 Uiso 1 1 calc R . .
C81 C 0.9357(8) 0.4878(6) 0.9309(5) 0.094(2) Uani 1 1 d . . .
H81 H 0.9687 0.5369 0.9904 0.113 Uiso 1 1 calc R . .
C82 C 0.8644(7) 0.5002(6) 0.8737(6) 0.0746(19) Uani 1 1 d . . .
H82 H 0.8487 0.5593 0.8920 0.089 Uiso 1 1 calc R . .
C83 C 0.8155(5) 0.4321(7) 0.7926(6) 0.073(2) Uani 1 1 d . . .
H83 H 0.7626 0.4407 0.7525 0.087 Uiso 1 1 calc R . .
C84 C 0.8393(6) 0.3481(5) 0.7642(4) 0.0707(18) Uani 1 1 d . . .
H84 H 0.8028 0.2988 0.7048 0.085 Uiso 1 1 calc R . .
C85 C 0.5757(9) 0.3108(7) 0.5075(5) 0.084(2) Uani 1 1 d . . .
H85 H 0.5434 0.2569 0.5309 0.101 Uiso 1 1 calc R . .
C86 C 0.5055(4) 0.3222(4) 0.4510(4) 0.0534(15) Uani 1 1 d . . .
H86 H 0.4224 0.2781 0.4354 0.064 Uiso 1 1 calc R . .
C87 C 0.5479(7) 0.3959(6) 0.4137(5) 0.086(2) Uani 1 1 d . . .
H87 H 0.4946 0.4014 0.3713 0.103 Uiso 1 1 calc R . .
C88 C 0.6663(12) 0.4615(7) 0.4368(10) 0.172(7) Uani 1 1 d . . .
H88 H 0.6985 0.5123 0.4106 0.207 Uiso 1 1 calc R . .
C89 C 0.7382(8) 0.4502(7) 0.5014(12) 0.187(9) Uani 1 1 d . . .
H89 H 0.8210 0.4981 0.5231 0.225 Uiso 1 1 calc R . .
C90 C 0.6928(10) 0.3735(11) 0.5333(5) 0.135(5) Uani 1 1 d . . .
H90 H 0.7434 0.3635 0.5740 0.162 Uiso 1 1 calc R . .
C91 C 0.2902(9) 0.3932(7) 0.1831(6) 0.095(3) Uani 1 1 d . . .
H91 H 0.2610 0.3483 0.2146 0.114 Uiso 1 1 calc R . .
C92 C 0.2158(7) 0.3866(6) 0.1130(6) 0.092(2) Uani 1 1 d . . .
H92 H 0.1336 0.3373 0.0947 0.110 Uiso 1 1 calc R . .
C93 C 0.2597(8) 0.4516(8) 0.0685(4) 0.093(2) Uani 1 1 d . . .
H93 H 0.2076 0.4477 0.0190 0.112 Uiso 1 1 calc R . .
C94 C 0.3766(8) 0.5215(6) 0.0942(5) 0.079(2) Uani 1 1 d . . .
H94 H 0.4065 0.5654 0.0621 0.095 Uiso 1 1 calc R . .
C95 C 0.4512(7) 0.5293(6) 0.1655(6) 0.088(2) Uani 1 1 d . . .
H95 H 0.5329 0.5801 0.1840 0.106 Uiso 1 1 calc R . .
C96 C 0.4119(8) 0.4670(7) 0.2098(6) 0.108(3) Uani 1 1 d . . .
H96 H 0.4652 0.4720 0.2591 0.129 Uiso 1 1 calc R . .
C97 C 0.2149(6) 0.6494(6) 0.8783(7) 0.083(2) Uani 1 1 d . . .
H97 H 0.1471 0.5799 0.8509 0.100 Uiso 1 1 calc R . .
C98 C 0.2664(6) 0.7049(6) 0.8284(5) 0.085(2) Uani 1 1 d . . .
H98 H 0.2331 0.6724 0.7663 0.102 Uiso 1 1 calc R . .
C99 C 0.3645(7) 0.8058(6) 0.8657(8) 0.109(3) Uani 1 1 d . . .
H99 H 0.3981 0.8418 0.8296 0.131 Uiso 1 1 calc R . .
C100 C 0.4112(9) 0.8518(8) 0.9514(11) 0.134(5) Uani 1 1 d . . .
H100 H 0.4775 0.9221 0.9780 0.161 Uiso 1 1 calc R . .
C101 C 0.3603(15) 0.7938(16) 1.0051(8) 0.196(8) Uani 1 1 d . . .
H101 H 0.3943 0.8237 1.0672 0.236 Uiso 1 1 calc R . .
C102 C 0.2603(9) 0.6934(10) 0.9625(8) 0.112(3) Uani 1 1 d . . .
H102 H 0.2241 0.6556 0.9968 0.134 Uiso 1 1 calc R . .
N1 N 0.6498(3) 0.0084(3) 0.6116(2) 0.0304(9) Uani 1 1 d . . .
N2 N 0.4519(3) 0.0021(3) 0.4881(2) 0.0294(9) Uani 1 1 d . . .
N3 N 0.0149(3) 0.1373(3) 0.5249(2) 0.0255(8) Uani 1 1 d . . .
N4 N 0.2188(3) 0.1437(3) 0.6332(2) 0.0267(8) Uani 1 1 d . . .
O1 O 0.9806(2) 0.1690(3) 0.3673(2) 0.0396(8) Uani 1 1 d . . .
O2 O 0.5933(2) 0.0378(3) 0.38169(18) 0.0378(8) Uani 1 1 d . . .
O3 O 0.7791(2) 0.0355(2) 0.42045(19) 0.0345(7) Uani 1 1 d . . .
O4 O 0.7339(3) 0.1502(3) 0.52733(18) 0.0394(8) Uani 1 1 d . . .
O5 O 0.2946(2) 0.1989(2) 0.81434(18) 0.0295(7) Uani 1 1 d . . .
O6 O 0.5493(2) 0.0631(2) 0.73937(18) 0.0322(7) Uani 1 1 d . . .
O7 O 0.3619(2) 0.0586(2) 0.68656(17) 0.0288(7) Uani 1 1 d . . .
O8 O 0.5343(2) 0.1675(2) 0.65181(18) 0.0327(7) Uani 1 1 d . . .
O9 O 0.2275(3) 0.2025(3) 0.2764(2) 0.0559(9) Uani 1 1 d . . .
O10 O 0.2125(2) -0.0752(2) 0.4050(2) 0.0362(7) Uani 1 1 d . . .
O11 O 0.2761(2) 0.1153(2) 0.46832(18) 0.0342(7) Uani 1 1 d . . .
O12 O 0.0754(2) -0.0155(2) 0.44810(17) 0.0299(7) Uani 1 1 d . . .
O13 O 0.1013(3) -0.0085(3) 0.9275(2) 0.0399(8) Uani 1 1 d . . .
O14 O -0.1896(2) -0.0651(2) 0.6416(2) 0.0374(8) Uani 1 1 d . . .
O15 O -0.0408(3) 0.1224(2) 0.6952(2) 0.0358(8) Uani 1 1 d . . .
O16 O -0.0026(2) -0.0160(2) 0.61128(18) 0.0284(7) Uani 1 1 d . . .
S1 S 0.71812(9) 0.09873(9) 0.43450(7) 0.0296(3) Uani 1 1 d . . .
S2 S 0.49019(8) 0.12243(8) 0.71537(7) 0.0260(3) Uani 1 1 d . . .
S3 S 0.17588(9) 0.00683(9) 0.41451(7) 0.0278(3) Uani 1 1 d . . .
S4 S -0.06335(9) 0.01143(9) 0.67339(7) 0.0280(3) Uani 1 1 d . . .
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
_geom_angle_publ_flag
C2 C1 N1 111.2(4) . . ?
C2 C1 C8 109.8(4) . . ?
N1 C1 C8 112.8(3) . . ?
C2 C1 H1 107.6 . . ?
N1 C1 H1 107.6 . . ?
C8 C1 H1 107.6 . . ?
C3 C2 C7 118.5(5) . . ?
C3 C2 C1 123.2(5) . . ?
C7 C2 C1 118.2(4) . . ?
C2 C3 C4 119.0(7) . . ?
C2 C3 C15 120.9(5) . . ?
C4 C3 C15 120.1(6) . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 122.1(7) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 117.7(7) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 H6 121.2 . . ?
C6 C7 C2 122.5(6) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
N2 C8 C9 110.5(3) . . ?
N2 C8 C1 113.4(3) . . ?
C9 C8 C1 109.9(3) . . ?
N2 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C1 C8 H8 107.6 . . ?
C10 C9 C14 119.6(4) . . ?
C10 C9 C8 121.4(4) . . ?
C14 C9 C8 119.0(4) . . ?
C11 C10 C9 118.2(5) . . ?
C11 C10 C16 119.4(5) . . ?
C9 C10 C16 122.3(4) . . ?
C12 C11 C10 123.1(6) . . ?
C12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C11 C12 C13 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 119.2(6) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C9 120.5(5) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C3 C15 H15A 109.5 . . ?
C3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16C 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
C10 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
N3 C17 C18 110.0(3) . . ?
N3 C17 C24 108.4(3) . . ?
C18 C17 C24 112.9(3) . . ?
N3 C17 H17 108.5 . . ?
C18 C17 H17 108.5 . . ?
C24 C17 H17 108.5 . . ?
C23 C18 C19 119.6(4) . . ?
C23 C18 C17 119.8(4) . . ?
C19 C18 C17 120.6(4) . . ?
C20 C19 C18 117.2(4) . . ?
C20 C19 C31 120.6(4) . . ?
C18 C19 C31 122.1(4) . . ?
C21 C20 C19 123.0(4) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C18 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
N4 C24 C25 109.7(3) . . ?
N4 C24 C17 109.4(3) . . ?
C25 C24 C17 113.0(3) . . ?
N4 C24 H24 108.2 . . ?
C25 C24 H24 108.2 . . ?
C17 C24 H24 108.2 . . ?
C26 C25 C30 119.3(4) . . ?
C26 C25 C24 121.8(4) . . ?
C30 C25 C24 118.9(4) . . ?
C25 C26 C27 118.8(4) . . ?
C25 C26 C32 121.5(4) . . ?
C27 C26 C32 119.7(4) . . ?
C28 C27 C26 121.9(5) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C25 120.7(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C19 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 H33A 109.5 . . ?
C35 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C35 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C33 106.7(4) . . ?
C34 C35 C36 115.1(5) . . ?
C33 C35 C36 113.0(4) . . ?
C34 C35 C39 113.9(4) . . ?
C33 C35 C39 113.7(4) . . ?
C36 C35 C39 94.3(4) . . ?
C37 C36 C41 105.8(5) . . ?
C37 C36 C35 102.9(4) . . ?
C41 C36 C35 102.9(4) . . ?
C37 C36 H36 114.6 . . ?
C41 C36 H36 114.6 . . ?
C35 C36 H36 114.6 . . ?
C38 C37 C36 102.2(4) . . ?
C38 C37 H37A 111.3 . . ?
C36 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
C36 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
O1 C38 C37 126.4(4) . . ?
O1 C38 C39 127.6(4) . . ?
C37 C38 C39 106.0(4) . . ?
C42 C39 C38 114.1(3) . . ?
C42 C39 C35 117.1(4) . . ?
C38 C39 C35 99.2(3) . . ?
C42 C39 C40 118.0(3) . . ?
C38 C39 C40 104.3(3) . . ?
C35 C39 C40 101.6(3) . . ?
C41 C40 C39 104.9(4) . . ?
C41 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
C41 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.8 . . ?
C40 C41 C36 102.6(4) . . ?
C40 C41 H41A 111.2 . . ?
C36 C41 H41A 111.2 . . ?
C40 C41 H41B 111.2 . . ?
C36 C41 H41B 111.2 . . ?
H41A C41 H41B 109.2 . . ?
C39 C42 S1 116.0(3) . . ?
C39 C42 H42A 108.3 . . ?
S1 C42 H42A 108.3 . . ?
C39 C42 H42B 108.3 . . ?
S1 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C45 C43 H43A 109.5 . . ?
C45 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C45 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C44 C45 C43 109.3(4) . . ?
C44 C45 C46 114.3(4) . . ?
C43 C45 C46 113.3(4) . . ?
C44 C45 C49 112.6(3) . . ?
C43 C45 C49 113.3(4) . . ?
C46 C45 C49 93.3(3) . . ?
C51 C46 C47 106.4(4) . . ?
C51 C46 C45 102.9(3) . . ?
C47 C46 C45 102.4(3) . . ?
C51 C46 H46 114.6 . . ?
C47 C46 H46 114.6 . . ?
C45 C46 H46 114.6 . . ?
C48 C47 C46 101.5(3) . . ?
C48 C47 H47A 111.5 . . ?
C46 C47 H47A 111.5 . . ?
C48 C47 H47B 111.5 . . ?
C46 C47 H47B 111.5 . . ?
H47A C47 H47B 109.3 . . ?
O5 C48 C47 125.9(4) . . ?
O5 C48 C49 126.5(4) . . ?
C47 C48 C49 107.6(3) . . ?
C48 C49 C50 104.5(3) . . ?
C48 C49 C52 113.9(3) . . ?
C50 C49 C52 119.0(3) . . ?
C48 C49 C45 99.5(3) . . ?
C50 C49 C45 102.2(3) . . ?
C52 C49 C45 115.2(3) . . ?
C49 C50 C51 103.7(3) . . ?
C49 C50 H50A 111.0 . . ?
C51 C50 H50A 111.0 . . ?
C49 C50 H50B 111.0 . . ?
C51 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
C46 C51 C50 103.6(3) . . ?
C46 C51 H51A 111.0 . . ?
C50 C51 H51A 111.0 . . ?
C46 C51 H51B 111.0 . . ?
C50 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C49 C52 S2 116.5(3) . . ?
C49 C52 H52A 108.2 . . ?
S2 C52 H52A 108.2 . . ?
C49 C52 H52B 108.2 . . ?
S2 C52 H52B 108.2 . . ?
H52A C52 H52B 107.3 . . ?
C55 C53 H53A 109.5 . . ?
C55 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C55 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 C54 108.8(4) . . ?
C53 C55 C59 115.0(4) . . ?
C54 C55 C59 112.1(4) . . ?
C53 C55 C56 113.4(4) . . ?
C54 C55 C56 113.8(4) . . ?
C59 C55 C56 93.2(3) . . ?
C57 C56 C61 107.4(4) . . ?
C57 C56 C55 102.6(4) . . ?
C61 C56 C55 102.3(4) . . ?
C57 C56 H56 114.4 . . ?
C61 C56 H56 114.4 . . ?
C55 C56 H56 114.4 . . ?
C56 C57 C58 102.2(4) . . ?
C56 C57 H57A 111.3 . . ?
C58 C57 H57A 111.3 . . ?
C56 C57 H57B 111.3 . . ?
C58 C57 H57B 111.3 . . ?
H57A C57 H57B 109.2 . . ?
O9 C58 C59 127.3(4) . . ?
O9 C58 C57 126.0(5) . . ?
C59 C58 C57 106.7(4) . . ?
C58 C59 C55 100.7(3) . . ?
C58 C59 C62 112.8(4) . . ?
C55 C59 C62 116.1(4) . . ?
C58 C59 C60 103.8(4) . . ?
C55 C59 C60 102.0(3) . . ?
C62 C59 C60 119.0(4) . . ?
C61 C60 C59 103.3(4) . . ?
C61 C60 H60A 111.1 . . ?
C59 C60 H60A 111.1 . . ?
C61 C60 H60B 111.1 . . ?
C59 C60 H60B 111.1 . . ?
H60A C60 H60B 109.1 . . ?
C56 C61 C60 103.4(3) . . ?
C56 C61 H61A 111.1 . . ?
C60 C61 H61A 111.1 . . ?
C56 C61 H61B 111.1 . . ?
C60 C61 H61B 111.1 . . ?
H61A C61 H61B 109.0 . . ?
C59 C62 S3 119.4(3) . . ?
C59 C62 H62A 107.5 . . ?
S3 C62 H62A 107.5 . . ?
C59 C62 H62B 107.5 . . ?
S3 C62 H62B 107.5 . . ?
H62A C62 H62B 107.0 . . ?
C65 C63 H63A 109.5 . . ?
C65 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C65 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 C64 109.1(4) . . ?
C63 C65 C69 116.6(3) . . ?
C64 C65 C69 112.6(3) . . ?
C63 C65 C66 110.8(3) . . ?
C64 C65 C66 113.0(3) . . ?
C69 C65 C66 94.2(3) . . ?
C67 C66 C71 106.2(4) . . ?
C67 C66 C65 102.9(3) . . ?
C71 C66 C65 101.6(3) . . ?
C67 C66 H66 114.9 . . ?
C71 C66 H66 114.9 . . ?
C65 C66 H66 114.9 . . ?
C66 C67 C68 102.2(3) . . ?
C66 C67 H67A 111.3 . . ?
C68 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
C68 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
O13 C68 C69 126.9(4) . . ?
O13 C68 C67 126.4(4) . . ?
C69 C68 C67 106.7(4) . . ?
C72 C69 C68 108.7(3) . . ?
C72 C69 C65 124.5(3) . . ?
C68 C69 C65 99.9(3) . . ?
C72 C69 C70 115.4(3) . . ?
C68 C69 C70 103.0(3) . . ?
C65 C69 C70 102.4(3) . . ?
C71 C70 C69 103.7(3) . . ?
C71 C70 H70A 111.0 . . ?
C69 C70 H70A 111.0 . . ?
C71 C70 H70B 111.0 . . ?
C69 C70 H70B 111.0 . . ?
H70A C70 H70B 109.0 . . ?
C66 C71 C70 103.8(3) . . ?
C66 C71 H71A 111.0 . . ?
C70 C71 H71A 111.0 . . ?
C66 C71 H71B 111.0 . . ?
C70 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
C69 C72 S4 119.8(3) . . ?
C69 C72 H72A 107.4 . . ?
S4 C72 H72A 107.4 . . ?
C69 C72 H72B 107.4 . . ?
S4 C72 H72B 107.4 . . ?
H72A C72 H72B 106.9 . . ?
C78 C73 C74 119.5(5) . . ?
C78 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C73 C74 C75 121.2(6) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C76 C75 C74 118.5(5) . . ?
C76 C75 H75 120.8 . . ?
C74 C75 H75 120.8 . . ?
C77 C76 C75 120.9(5) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C78 119.0(6) . . ?
C76 C77 H77 120.5 . . ?
C78 C77 H77 120.5 . . ?
C73 C78 C77 120.9(5) . . ?
C73 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C80 C79 C84 118.1(7) . . ?
C80 C79 H79 121.0 . . ?
C84 C79 H79 121.0 . . ?
C79 C80 C81 119.1(7) . . ?
C79 C80 H80 120.4 . . ?
C81 C80 H80 120.4 . . ?
C82 C81 C80 121.2(8) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C81 C82 C83 120.4(7) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C82 C83 C84 120.8(6) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C83 C84 C79 120.3(7) . . ?
C83 C84 H84 119.8 . . ?
C79 C84 H84 119.8 . . ?
C86 C85 C90 121.1(8) . . ?
C86 C85 H85 119.5 . . ?
C90 C85 H85 119.5 . . ?
C85 C86 C87 121.6(6) . . ?
C85 C86 H86 119.2 . . ?
C87 C86 H86 119.2 . . ?
C86 C87 C88 120.1(8) . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 C89 116.3(9) . . ?
C87 C88 H88 121.9 . . ?
C89 C88 H88 121.9 . . ?
C90 C89 C88 121.3(8) . . ?
C90 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C89 C90 C85 119.5(9) . . ?
C89 C90 H90 120.2 . . ?
C85 C90 H90 120.2 . . ?
C92 C91 C96 119.8(7) . . ?
C92 C91 H91 120.1 . . ?
C96 C91 H91 120.1 . . ?
C91 C92 C93 119.2(7) . . ?
C91 C92 H92 120.4 . . ?
C93 C92 H92 120.4 . . ?
C94 C93 C92 120.6(7) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C95 C94 C93 120.3(7) . . ?
C95 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
C96 C95 C94 120.8(8) . . ?
C96 C95 H95 119.6 . . ?
C94 C95 H95 119.6 . . ?
C95 C96 C91 119.4(7) . . ?
C95 C96 H96 120.3 . . ?
C91 C96 H96 120.3 . . ?
C102 C97 C98 118.8(8) . . ?
C102 C97 H97 120.6 . . ?
C98 C97 H97 120.6 . . ?
C99 C98 C97 122.3(9) . . ?
C99 C98 H98 118.8 . . ?
C97 C98 H98 118.8 . . ?
C100 C99 C98 119.5(10) . . ?
C100 C99 H99 120.2 . . ?
C98 C99 H99 120.2 . . ?
C99 C100 C101 119.2(11) . . ?
C99 C100 H100 120.4 . . ?
C101 C100 H100 120.4 . . ?
C102 C101 C100 117.6(11) . . ?
C102 C101 H101 121.2 . . ?
C100 C101 H101 121.2 . . ?
C97 C102 C101 122.5(12) . . ?
C97 C102 H102 118.8 . . ?
C101 C102 H102 118.8 . . ?
O3 S1 O4 112.82(18) . . ?
O3 S1 O2 112.72(18) . . ?
O4 S1 O2 111.74(17) . . ?
O3 S1 C42 107.85(18) . . ?
O4 S1 C42 104.50(19) . . ?
O2 S1 C42 106.60(19) . . ?
O7 S2 O6 112.34(17) . . ?
O7 S2 O8 112.87(16) . . ?
O6 S2 O8 111.33(16) . . ?
O7 S2 C52 108.26(18) . . ?
O6 S2 C52 106.80(18) . . ?
O8 S2 C52 104.72(19) . . ?
O10 S3 O12 112.62(17) . . ?
O10 S3 O11 111.08(18) . . ?
O12 S3 O11 111.68(17) . . ?
O10 S3 C62 107.9(2) . . ?
O12 S3 C62 104.36(18) . . ?
O11 S3 C62 108.8(2) . . ?
O15 S4 O14 112.18(18) . . ?
O15 S4 O16 111.14(17) . . ?
O14 S4 O16 111.91(18) . . ?
O15 S4 C72 106.83(19) . . ?
O14 S4 C72 107.48(18) . . ?
O16 S4 C72 106.94(18) . . ?
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
C1 C2 1.486(6) . ?
C1 N1 1.507(6) . ?
C1 C8 1.553(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.386(7) . ?
C2 C7 1.410(7) . ?
C3 C4 1.408(10) . ?
C3 C15 1.520(9) . ?
C4 C5 1.395(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.353(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N2 1.500(5) . ?
C8 C9 1.501(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.390(7) . ?
C9 C14 1.408(6) . ?
C10 C11 1.384(7) . ?
C10 C16 1.499(7) . ?
C11 C12 1.358(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16A 0.9800 . ?
C17 N3 1.520(5) . ?
C17 C18 1.500(6) . ?
C17 C24 1.548(5) . ?
C17 H17 1.0000 . ?
C18 C23 1.405(6) . ?
C18 C19 1.411(6) . ?
C19 C20 1.391(6) . ?
C19 C31 1.502(6) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N4 1.502(5) . ?
C24 C25 1.515(6) . ?
C24 H24 1.0000 . ?
C25 C26 1.390(6) . ?
C25 C30 1.407(6) . ?
C26 C27 1.393(6) . ?
C26 C32 1.530(6) . ?
C27 C28 1.361(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.540(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.513(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.543(7) . ?
C35 C39 1.547(6) . ?
C36 C37 1.528(7) . ?
C36 C41 1.533(7) . ?
C36 H36 1.0000 . ?
C37 C38 1.517(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O1 1.208(5) . ?
C38 C39 1.531(6) . ?
C39 C42 1.529(6) . ?
C39 C40 1.563(6) . ?
C40 C41 1.527(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 S1 1.776(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C45 1.527(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.527(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.563(6) . ?
C45 C49 1.565(6) . ?
C46 C51 1.513(6) . ?
C46 C47 1.558(6) . ?
C46 H46 1.0000 . ?
C47 C48 1.499(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O5 1.217(5) . ?
C48 C49 1.537(6) . ?
C49 C50 1.543(6) . ?
C49 C52 1.538(5) . ?
C50 C51 1.554(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 S2 1.772(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C55 1.492(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.522(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C59 1.545(6) . ?
C55 C56 1.576(6) . ?
C56 C57 1.502(7) . ?
C56 C61 1.518(6) . ?
C56 H56 1.0000 . ?
C57 C58 1.517(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O9 1.222(6) . ?
C58 C59 1.511(7) . ?
C59 C62 1.556(5) . ?
C59 C60 1.561(6) . ?
C60 C61 1.555(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 S3 1.750(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C65 1.526(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.527(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C69 1.551(6) . ?
C65 C66 1.574(6) . ?
C66 C67 1.517(6) . ?
C66 C71 1.537(6) . ?
C66 H66 1.0000 . ?
C67 C68 1.529(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O13 1.209(5) . ?
C68 C69 1.530(6) . ?
C69 C72 1.528(6) . ?
C69 C70 1.564(6) . ?
C70 C71 1.550(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 S4 1.764(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.355(7) . ?
C73 C74 1.364(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.375(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.371(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.394(7) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.353(11) . ?
C79 C84 1.368(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.381(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.321(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.300(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.368(9) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.295(8) . ?
C85 C90 1.334(13) . ?
C85 H85 0.9500 . ?
C86 C87 1.358(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.359(13) . ?
C87 H87 0.9500 . ?
C88 C89 1.399(19) . ?
C88 H88 0.9500 . ?
C89 C90 1.332(17) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.342(10) . ?
C91 C96 1.410(11) . ?
C91 H91 0.9500 . ?
C92 C93 1.365(11) . ?
C92 H92 0.9500 . ?
C93 C94 1.351(10) . ?
C93 H93 0.9500 . ?
C94 C95 1.351(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.321(10) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C102 1.287(11) . ?
C97 C98 1.381(10) . ?
C97 H97 0.9500 . ?
C98 C99 1.377(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.309(14) . ?
C99 H99 0.9500 . ?
C100 C101 1.453(19) . ?
C100 H100 0.9500 . ?
C101 C102 1.387(17) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
O2 S1 1.461(3) . ?
O3 S1 1.444(3) . ?
O4 S1 1.461(3) . ?
O6 S2 1.462(3) . ?
O7 S2 1.455(3) . ?
O8 S2 1.470(3) . ?
O10 S3 1.444(3) . ?
O11 S3 1.474(3) . ?
O12 S3 1.459(3) . ?
O14 S4 1.459(3) . ?
O15 S4 1.451(3) . ?
O16 S4 1.471(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
N1 C1 C2 C3 -112.7(5) . . . . ?
C8 C1 C2 C3 121.7(5) . . . . ?
N1 C1 C2 C7 63.0(5) . . . . ?
C8 C1 C2 C7 -62.6(5) . . . . ?
C7 C2 C3 C4 4.1(7) . . . . ?
C1 C2 C3 C4 179.8(5) . . . . ?
C7 C2 C3 C15 -175.3(5) . . . . ?
C1 C2 C3 C15 0.4(8) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
C15 C3 C4 C5 177.2(6) . . . . ?
C3 C4 C5 C6 -1.2(11) . . . . ?
C4 C5 C6 C7 2.5(10) . . . . ?
C5 C6 C7 C2 -0.5(8) . . . . ?
C3 C2 C7 C6 -2.8(8) . . . . ?
C1 C2 C7 C6 -178.7(5) . . . . ?
C2 C1 C8 N2 175.1(4) . . . . ?
N1 C1 C8 N2 50.4(4) . . . . ?
C2 C1 C8 C9 -60.7(5) . . . . ?
N1 C1 C8 C9 174.6(3) . . . . ?
N2 C8 C9 C10 -114.4(4) . . . . ?
C1 C8 C9 C10 119.8(4) . . . . ?
N2 C8 C9 C14 65.1(5) . . . . ?
C1 C8 C9 C14 -60.8(5) . . . . ?
C14 C9 C10 C11 2.3(7) . . . . ?
C8 C9 C10 C11 -178.2(5) . . . . ?
C14 C9 C10 C16 -175.7(4) . . . . ?
C8 C9 C10 C16 3.8(7) . . . . ?
C9 C10 C11 C12 -2.9(10) . . . . ?
C16 C10 C11 C12 175.2(6) . . . . ?
C10 C11 C12 C13 1.6(11) . . . . ?
C11 C12 C13 C14 0.3(10) . . . . ?
C12 C13 C14 C9 -0.7(8) . . . . ?
C10 C9 C14 C13 -0.6(7) . . . . ?
C8 C9 C14 C13 179.9(4) . . . . ?
N3 C17 C18 C23 55.4(5) . . . . ?
C24 C17 C18 C23 -65.8(5) . . . . ?
N3 C17 C18 C19 -122.9(4) . . . . ?
C24 C17 C18 C19 115.8(4) . . . . ?
C23 C18 C19 C20 0.4(6) . . . . ?
C17 C18 C19 C20 178.8(4) . . . . ?
C23 C18 C19 C31 -177.7(4) . . . . ?
C17 C18 C19 C31 0.6(6) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C31 C19 C20 C21 178.5(4) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C21 C22 C23 C18 0.6(6) . . . . ?
C19 C18 C23 C22 -0.9(6) . . . . ?
C17 C18 C23 C22 -179.3(4) . . . . ?
N3 C17 C24 N4 60.4(4) . . . . ?
C18 C17 C24 N4 -177.5(3) . . . . ?
N3 C17 C24 C25 -177.0(3) . . . . ?
C18 C17 C24 C25 -54.9(4) . . . . ?
N4 C24 C25 C26 -124.8(4) . . . . ?
C17 C24 C25 C26 112.9(4) . . . . ?
N4 C24 C25 C30 53.1(5) . . . . ?
C17 C24 C25 C30 -69.2(5) . . . . ?
C30 C25 C26 C27 0.1(6) . . . . ?
C24 C25 C26 C27 178.0(4) . . . . ?
C30 C25 C26 C32 -176.6(4) . . . . ?
C24 C25 C26 C32 1.3(6) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C32 C26 C27 C28 175.8(4) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C28 C29 C30 C25 -0.9(6) . . . . ?
C26 C25 C30 C29 0.9(6) . . . . ?
C24 C25 C30 C29 -177.1(4) . . . . ?
C34 C35 C36 C37 64.6(5) . . . . ?
C33 C35 C36 C37 -172.5(4) . . . . ?
C39 C35 C36 C37 -54.4(4) . . . . ?
C34 C35 C36 C41 174.4(4) . . . . ?
C33 C35 C36 C41 -62.7(5) . . . . ?
C39 C35 C36 C41 55.4(4) . . . . ?
C41 C36 C37 C38 -75.7(5) . . . . ?
C35 C36 C37 C38 32.0(5) . . . . ?
C36 C37 C38 O1 -175.5(5) . . . . ?
C36 C37 C38 C39 4.0(6) . . . . ?
O1 C38 C39 C42 16.2(7) . . . . ?
C37 C38 C39 C42 -163.2(4) . . . . ?
O1 C38 C39 C35 141.5(5) . . . . ?
C37 C38 C39 C35 -38.0(5) . . . . ?
O1 C38 C39 C40 -114.0(5) . . . . ?
C37 C38 C39 C40 66.6(5) . . . . ?
C34 C35 C39 C42 58.2(6) . . . . ?
C33 C35 C39 C42 -64.4(5) . . . . ?
C36 C35 C39 C42 178.1(4) . . . . ?
C34 C35 C39 C38 -65.0(5) . . . . ?
C33 C35 C39 C38 172.4(4) . . . . ?
C36 C35 C39 C38 55.0(4) . . . . ?
C34 C35 C39 C40 -171.7(5) . . . . ?
C33 C35 C39 C40 65.6(5) . . . . ?
C36 C35 C39 C40 -51.8(4) . . . . ?
C42 C39 C40 C41 160.8(4) . . . . ?
C38 C39 C40 C41 -71.4(4) . . . . ?
C35 C39 C40 C41 31.4(4) . . . . ?
C39 C40 C41 C36 3.3(4) . . . . ?
C37 C36 C41 C40 70.4(4) . . . . ?
C35 C36 C41 C40 -37.3(4) . . . . ?
C38 C39 C42 S1 -86.7(4) . . . . ?
C35 C39 C42 S1 158.1(3) . . . . ?
C40 C39 C42 S1 36.3(5) . . . . ?
C44 C45 C46 C51 171.6(4) . . . . ?
C43 C45 C46 C51 -62.2(5) . . . . ?
C49 C45 C46 C51 54.9(4) . . . . ?
C44 C45 C46 C47 61.3(5) . . . . ?
C43 C45 C46 C47 -172.5(4) . . . . ?
C49 C45 C46 C47 -55.4(4) . . . . ?
C51 C46 C47 C48 -72.8(4) . . . . ?
C45 C46 C47 C48 34.8(4) . . . . ?
C46 C47 C48 O5 -178.9(4) . . . . ?
C46 C47 C48 C49 1.0(4) . . . . ?
O5 C48 C49 C50 -110.7(4) . . . . ?
C47 C48 C49 C50 69.3(4) . . . . ?
O5 C48 C49 C52 20.7(6) . . . . ?
C47 C48 C49 C52 -159.2(3) . . . . ?
O5 C48 C49 C45 143.9(4) . . . . ?
C47 C48 C49 C45 -36.1(4) . . . . ?
C44 C45 C49 C48 -63.9(4) . . . . ?
C43 C45 C49 C48 171.3(4) . . . . ?
C46 C45 C49 C48 54.1(3) . . . . ?
C44 C45 C49 C50 -171.1(3) . . . . ?
C43 C45 C49 C50 64.1(4) . . . . ?
C46 C45 C49 C50 -53.1(3) . . . . ?
C44 C45 C49 C52 58.3(5) . . . . ?
C43 C45 C49 C52 -66.5(5) . . . . ?
C46 C45 C49 C52 176.3(3) . . . . ?
C48 C49 C50 C51 -70.0(4) . . . . ?
C52 C49 C50 C51 161.5(3) . . . . ?
C45 C49 C50 C51 33.3(4) . . . . ?
C47 C46 C51 C50 70.8(4) . . . . ?
C45 C46 C51 C50 -36.4(4) . . . . ?
C49 C50 C51 C46 1.7(4) . . . . ?
C48 C49 C52 S2 -89.2(4) . . . . ?
C50 C49 C52 S2 34.7(5) . . . . ?
C45 C49 C52 S2 156.6(3) . . . . ?
C53 C55 C56 C57 -174.1(4) . . . . ?
C54 C55 C56 C57 60.8(5) . . . . ?
C59 C55 C56 C57 -55.1(4) . . . . ?
C53 C55 C56 C61 -62.9(5) . . . . ?
C54 C55 C56 C61 172.1(4) . . . . ?
C59 C55 C56 C61 56.2(4) . . . . ?
C61 C56 C57 C58 -71.9(4) . . . . ?
C55 C56 C57 C58 35.4(5) . . . . ?
C56 C57 C58 O9 179.6(5) . . . . ?
C56 C57 C58 C59 -0.8(5) . . . . ?
O9 C58 C59 C55 145.0(5) . . . . ?
C57 C58 C59 C55 -34.6(4) . . . . ?
O9 C58 C59 C62 20.6(7) . . . . ?
C57 C58 C59 C62 -159.0(4) . . . . ?
O9 C58 C59 C60 -109.6(5) . . . . ?
C57 C58 C59 C60 70.8(4) . . . . ?
C53 C55 C59 C58 170.5(4) . . . . ?
C54 C55 C59 C58 -64.5(4) . . . . ?
C56 C55 C59 C58 52.8(4) . . . . ?
C53 C55 C59 C62 -67.3(5) . . . . ?
C54 C55 C59 C62 57.6(5) . . . . ?
C56 C55 C59 C62 174.9(4) . . . . ?
C53 C55 C59 C60 63.8(5) . . . . ?
C54 C55 C59 C60 -171.3(4) . . . . ?
C56 C55 C59 C60 -53.9(4) . . . . ?
C58 C59 C60 C61 -70.4(5) . . . . ?
C55 C59 C60 C61 33.9(5) . . . . ?
C62 C59 C60 C61 163.2(4) . . . . ?
C57 C56 C61 C60 70.7(5) . . . . ?
C55 C56 C61 C60 -36.8(5) . . . . ?
C59 C60 C61 C56 2.2(5) . . . . ?
C58 C59 C62 S3 -114.6(4) . . . . ?
C55 C59 C62 S3 130.0(4) . . . . ?
C60 C59 C62 S3 7.4(6) . . . . ?
C63 C65 C66 C67 -174.9(4) . . . . ?
C64 C65 C66 C67 62.3(4) . . . . ?
C69 C65 C66 C67 -54.4(4) . . . . ?
C63 C65 C66 C71 -65.1(4) . . . . ?
C64 C65 C66 C71 172.2(4) . . . . ?
C69 C65 C66 C71 55.4(4) . . . . ?
C71 C66 C67 C68 -72.9(4) . . . . ?
C65 C66 C67 C68 33.5(4) . . . . ?
C66 C67 C68 O13 -178.1(4) . . . . ?
C66 C67 C68 C69 1.3(4) . . . . ?
O13 C68 C69 C72 11.9(6) . . . . ?
C67 C68 C69 C72 -167.5(3) . . . . ?
O13 C68 C69 C65 143.7(4) . . . . ?
C67 C68 C69 C65 -35.7(4) . . . . ?
O13 C68 C69 C70 -111.0(5) . . . . ?
C67 C68 C69 C70 69.6(4) . . . . ?
C63 C65 C69 C72 -70.2(5) . . . . ?
C64 C65 C69 C72 57.0(5) . . . . ?
C66 C65 C69 C72 174.1(4) . . . . ?
C63 C65 C69 C68 168.9(4) . . . . ?
C64 C65 C69 C68 -64.0(4) . . . . ?
C66 C65 C69 C68 53.1(3) . . . . ?
C63 C65 C69 C70 63.0(4) . . . . ?
C64 C65 C69 C70 -169.8(3) . . . . ?
C66 C65 C69 C70 -52.7(4) . . . . ?
C72 C69 C70 C71 170.1(4) . . . . ?
C68 C69 C70 C71 -71.7(4) . . . . ?
C65 C69 C70 C71 31.7(4) . . . . ?
C67 C66 C71 C70 69.9(4) . . . . ?
C65 C66 C71 C70 -37.4(4) . . . . ?
C69 C70 C71 C66 3.8(5) . . . . ?
C68 C69 C72 S4 174.4(3) . . . . ?
C65 C69 C72 S4 57.5(5) . . . . ?
C70 C69 C72 S4 -70.5(5) . . . . ?
C78 C73 C74 C75 1.0(7) . . . . ?
C73 C74 C75 C76 -0.6(7) . . . . ?
C74 C75 C76 C77 0.5(7) . . . . ?
C75 C76 C77 C78 -0.9(7) . . . . ?
C74 C73 C78 C77 -1.4(7) . . . . ?
C76 C77 C78 C73 1.3(7) . . . . ?
C84 C79 C80 C81 -1.6(10) . . . . ?
C79 C80 C81 C82 -0.3(11) . . . . ?
C80 C81 C82 C83 2.0(11) . . . . ?
C81 C82 C83 C84 -1.8(10) . . . . ?
C82 C83 C84 C79 -0.1(9) . . . . ?
C80 C79 C84 C83 1.8(9) . . . . ?
C90 C85 C86 C87 2.1(10) . . . . ?
C85 C86 C87 C88 -1.6(10) . . . . ?
C86 C87 C88 C89 -1.8(12) . . . . ?
C87 C88 C89 C90 4.8(15) . . . . ?
C88 C89 C90 C85 -4.5(14) . . . . ?
C86 C85 C90 C89 1.0(12) . . . . ?
C96 C91 C92 C93 0.2(11) . . . . ?
C91 C92 C93 C94 0.3(11) . . . . ?
C92 C93 C94 C95 -1.2(11) . . . . ?
C93 C94 C95 C96 1.8(11) . . . . ?
C94 C95 C96 C91 -1.3(12) . . . . ?
C92 C91 C96 C95 0.3(12) . . . . ?
C102 C97 C98 C99 -0.2(11) . . . . ?
C97 C98 C99 C100 -0.2(11) . . . . ?
C98 C99 C100 C101 1.7(14) . . . . ?
C99 C100 C101 C102 -2.8(16) . . . . ?
C98 C97 C102 C101 -1.0(13) . . . . ?
C100 C101 C102 C97 2.5(16) . . . . ?
C39 C42 S1 O3 49.4(3) . . . . ?
C39 C42 S1 O4 169.7(3) . . . . ?
C39 C42 S1 O2 -71.9(3) . . . . ?
C49 C52 S2 O7 51.8(3) . . . . ?
C49 C52 S2 O6 -69.4(3) . . . . ?
C49 C52 S2 O8 172.4(3) . . . . ?
C59 C62 S3 O10 -58.7(4) . . . . ?
C59 C62 S3 O12 -178.7(3) . . . . ?
C59 C62 S3 O11 62.0(4) . . . . ?
C69 C72 S4 O15 172.1(3) . . . . ?
C69 C72 S4 O14 51.5(4) . . . . ?
C69 C72 S4 O16 -68.8(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.213 0.688 0.193 312.4 53.3
