#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/45/7104532.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_7104532
loop_
_publ_author_name
'Ishida, Yasuhiro'
'Iwasa, Eriko'
'Matsuoka, Yuki'
'Miyauchi, Hiroyuki'
'Saigo, Kazuhiko'
_publ_section_title
;
 An enantiopure cyclophane-type imidazole with no central but planar
 chirality.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3401
_journal_page_last               3403
_journal_paper_doi               10.1039/b904059e
_journal_volume                  34
_journal_year                    2009
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C14 H25 N2, C10 H15 O4 S'
_chemical_formula_sum            'C24 H40 N2 O4 S'
_chemical_formula_weight         452.64
_chemical_melting_point          ?
_chemical_name_common
;(S)-2,5-dodecamethylene-1-methylimidazole_(+)-10-
camphorsulfonic acid
;
_chemical_name_systematic
;
(S)-2,5-dodecamethylene-1-methylimidazole_(+)-10-camphorsulfonic acid
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 112.7064(18)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.772(3)
_cell_length_b                   14.7346(13)
_cell_length_c                   30.466(5)
_cell_measurement_reflns_used    8765
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.2812
_cell_measurement_theta_min      1.6650
_cell_volume                     9844(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'RIGAKU/MSC Mercury CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26938
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9230
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         13396
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0515
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                12410
_reflns_number_total             13396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904059e.txt
_cod_data_source_block           crystalclear
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7104532
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
N1 N 0.50844(11) 0.60937(18) 0.42982(9) 0.0202(6) Uani 1 1 d . . .
C1 C 0.53042(13) 0.6875(2) 0.45304(11) 0.0222(7) Uani 1 1 d . . .
N2 N 0.57172(12) 0.6648(2) 0.49616(10) 0.0252(6) Uani 1 1 d . . .
H1 H 0.5924 0.7037 0.5185 0.030 Uiso 1 1 calc R . .
C2 C 0.57702(14) 0.5721(2) 0.50025(11) 0.0261(7) Uani 1 1 d . . .
H2 H 0.6033 0.5392 0.5272 0.031 Uiso 1 1 calc R . .
C3 C 0.53765(14) 0.5358(2) 0.45850(12) 0.0245(7) Uani 1 1 d . . .
C4 C 0.45554(14) 0.6023(2) 0.38368(11) 0.0270(7) Uani 1 1 d . . .
H3 H 0.4288 0.6549 0.3797 0.041 Uiso 1 1 calc R . .
H4 H 0.4328 0.5465 0.3832 0.041 Uiso 1 1 calc R . .
H5 H 0.4701 0.6008 0.3577 0.041 Uiso 1 1 calc R . .
C5 C 0.51556(15) 0.7815(2) 0.43455(13) 0.0319(8) Uani 1 1 d . . .
H6 H 0.5090 0.8197 0.4589 0.038 Uiso 1 1 calc R . .
H7 H 0.4772 0.7809 0.4059 0.038 Uiso 1 1 calc R . .
C6 C 0.56665(18) 0.8238(3) 0.42170(14) 0.0413(10) Uani 1 1 d . . .
H8 H 0.6035 0.8306 0.4513 0.050 Uiso 1 1 calc R . .
H9 H 0.5537 0.8854 0.4087 0.050 Uiso 1 1 calc R . .
C7 C 0.58397(18) 0.7692(3) 0.38531(14) 0.0404(9) Uani 1 1 d . . .
H10 H 0.5514 0.7247 0.3689 0.048 Uiso 1 1 calc R . .
H11 H 0.5876 0.8109 0.3611 0.048 Uiso 1 1 calc R . .
C8 C 0.64517(17) 0.7187(3) 0.41067(16) 0.0471(11) Uani 1 1 d . . .
H12 H 0.6786 0.7638 0.4215 0.057 Uiso 1 1 calc R . .
H13 H 0.6442 0.6879 0.4392 0.057 Uiso 1 1 calc R . .
C9 C 0.65890(19) 0.6494(3) 0.37980(17) 0.0498(11) Uani 1 1 d . . .
H14 H 0.7030 0.6350 0.3942 0.060 Uiso 1 1 calc R . .
H15 H 0.6505 0.6770 0.3483 0.060 Uiso 1 1 calc R . .
C10 C 0.62369(16) 0.5620(3) 0.37251(13) 0.0376(9) Uani 1 1 d . . .
H16 H 0.6265 0.5295 0.3450 0.045 Uiso 1 1 calc R . .
H17 H 0.5802 0.5763 0.3647 0.045 Uiso 1 1 calc R . .
C11 C 0.64675(17) 0.4985(3) 0.41666(15) 0.0450(10) Uani 1 1 d . . .
H18 H 0.6902 0.4844 0.4243 0.054 Uiso 1 1 calc R . .
H19 H 0.6444 0.5317 0.4441 0.054 Uiso 1 1 calc R . .
C12 C 0.6124(2) 0.4106(3) 0.41095(19) 0.0520(11) Uani 1 1 d . . .
H20 H 0.6326 0.3746 0.4403 0.062 Uiso 1 1 calc R . .
H21 H 0.6171 0.3765 0.3846 0.062 Uiso 1 1 calc R . .
C13 C 0.54430(17) 0.4143(3) 0.40117(14) 0.0349(8) Uani 1 1 d . . .
H22 H 0.5250 0.4584 0.3752 0.042 Uiso 1 1 calc R . .
H23 H 0.5266 0.3540 0.3892 0.042 Uiso 1 1 calc R . .
C14 C 0.52617(16) 0.4398(2) 0.44264(13) 0.0333(8) Uani 1 1 d . . .
H24 H 0.4822 0.4270 0.4332 0.040 Uiso 1 1 calc R . .
H25 H 0.5488 0.4001 0.4700 0.040 Uiso 1 1 calc R . .
N3 N 0.79359(11) 0.58924(18) 0.51950(9) 0.0202(5) Uani 1 1 d . . .
C15 C 0.81669(13) 0.6400(2) 0.49349(11) 0.0224(7) Uani 1 1 d . . .
N4 N 0.80106(11) 0.72534(19) 0.49674(9) 0.0229(6) Uani 1 1 d . . .
H26 H 0.8096 0.7716 0.4821 0.027 Uiso 1 1 calc R . .
C16 C 0.76965(13) 0.7311(2) 0.52623(11) 0.0242(7) Uani 1 1 d . . .
H27 H 0.7539 0.7848 0.5345 0.029 Uiso 1 1 calc R . .
C17 C 0.76540(13) 0.6457(2) 0.54141(11) 0.0228(7) Uani 1 1 d . . .
C18 C 0.79749(15) 0.4901(2) 0.52400(12) 0.0257(7) Uani 1 1 d . . .
H28 H 0.8025 0.4640 0.4961 0.039 Uiso 1 1 calc R . .
H29 H 0.7601 0.4665 0.5261 0.039 Uiso 1 1 calc R . .
H30 H 0.8326 0.4735 0.5528 0.039 Uiso 1 1 calc R . .
C19 C 0.86101(15) 0.6085(2) 0.47314(12) 0.0267(7) Uani 1 1 d . . .
H31 H 0.8654 0.6553 0.4514 0.032 Uiso 1 1 calc R . .
H32 H 0.8459 0.5521 0.4547 0.032 Uiso 1 1 calc R . .
C20 C 0.92378(14) 0.5906(2) 0.51395(13) 0.0265(7) Uani 1 1 d . . .
H33 H 0.9185 0.5440 0.5355 0.032 Uiso 1 1 calc R . .
H34 H 0.9519 0.5654 0.5001 0.032 Uiso 1 1 calc R . .
C21 C 0.95310(15) 0.6738(3) 0.54308(13) 0.0299(8) Uani 1 1 d . . .
H35 H 0.9607 0.7186 0.5218 0.036 Uiso 1 1 calc R . .
H36 H 0.9236 0.7014 0.5549 0.036 Uiso 1 1 calc R . .
C22 C 1.01253(15) 0.6577(3) 0.58532(14) 0.0360(9) Uani 1 1 d . . .
H37 H 1.0318 0.7173 0.5967 0.043 Uiso 1 1 calc R . .
H38 H 1.0402 0.6232 0.5741 0.043 Uiso 1 1 calc R . .
C23 C 1.00792(15) 0.6062(3) 0.62818(13) 0.0335(8) Uani 1 1 d . . .
H39 H 0.9951 0.5430 0.6182 0.040 Uiso 1 1 calc R . .
H40 H 1.0490 0.6036 0.6539 0.040 Uiso 1 1 calc R . .
C24 C 0.96394(15) 0.6471(3) 0.64840(12) 0.0287(8) Uani 1 1 d . . .
H41 H 0.9590 0.7127 0.6407 0.034 Uiso 1 1 calc R . .
H42 H 0.9817 0.6411 0.6835 0.034 Uiso 1 1 calc R . .
C25 C 0.90084(15) 0.6014(3) 0.62876(12) 0.0296(8) Uani 1 1 d . . .
H43 H 0.8851 0.6036 0.5936 0.036 Uiso 1 1 calc R . .
H44 H 0.9063 0.5366 0.6381 0.036 Uiso 1 1 calc R . .
C26 C 0.85244(15) 0.6412(2) 0.64441(12) 0.0292(8) Uani 1 1 d . . .
H45 H 0.8433 0.7041 0.6324 0.035 Uiso 1 1 calc R . .
H46 H 0.8685 0.6433 0.6796 0.035 Uiso 1 1 calc R . .
C27 C 0.79270(16) 0.5845(3) 0.62572(13) 0.0318(8) Uani 1 1 d . . .
H47 H 0.8036 0.5208 0.6222 0.038 Uiso 1 1 calc R . .
H48 H 0.7751 0.5853 0.6504 0.038 Uiso 1 1 calc R . .
C28 C 0.74265(15) 0.6144(3) 0.57824(13) 0.0301(8) Uani 1 1 d . . .
H49 H 0.7144 0.5629 0.5651 0.036 Uiso 1 1 calc R . .
H50 H 0.7190 0.6643 0.5847 0.036 Uiso 1 1 calc R . .
N5 N 0.92166(11) 0.62579(19) 0.92835(9) 0.0200(5) Uani 1 1 d . . .
C29 C 0.92366(13) 0.5499(2) 0.95346(12) 0.0227(7) Uani 1 1 d . . .
N6 N 0.92500(11) 0.5750(2) 0.99564(9) 0.0226(6) Uani 1 1 d . . .
H51 H 0.9271 0.5377 1.0188 0.027 Uiso 1 1 calc R . .
C30 C 0.92262(14) 0.6679(2) 0.99781(12) 0.0258(7) Uani 1 1 d . . .
H52 H 0.9226 0.7028 1.0240 0.031 Uiso 1 1 calc R . .
C31 C 0.92034(13) 0.7006(2) 0.95542(11) 0.0226(7) Uani 1 1 d . . .
C32 C 0.92813(14) 0.6292(2) 0.88216(11) 0.0250(7) Uani 1 1 d . . .
H53 H 0.9500 0.5751 0.8786 0.038 Uiso 1 1 calc R . .
H54 H 0.9510 0.6836 0.8808 0.038 Uiso 1 1 calc R . .
H55 H 0.8876 0.6310 0.8564 0.038 Uiso 1 1 calc R . .
C33 C 0.92021(16) 0.4541(2) 0.93666(13) 0.0308(8) Uani 1 1 d . . .
H56 H 0.9520 0.4177 0.9612 0.037 Uiso 1 1 calc R . .
H57 H 0.9288 0.4526 0.9073 0.037 Uiso 1 1 calc R . .
C34 C 0.85795(18) 0.4113(3) 0.92645(14) 0.0370(9) Uani 1 1 d . . .
H58 H 0.8527 0.4042 0.9569 0.044 Uiso 1 1 calc R . .
H59 H 0.8576 0.3498 0.9132 0.044 Uiso 1 1 calc R . .
C35 C 0.80341(17) 0.4645(3) 0.89200(13) 0.0358(9) Uani 1 1 d . . .
H60 H 0.7743 0.4212 0.8699 0.043 Uiso 1 1 calc R . .
H61 H 0.8179 0.5055 0.8728 0.043 Uiso 1 1 calc R . .
C36 C 0.76965(17) 0.5212(3) 0.91664(13) 0.0349(8) Uani 1 1 d . . .
H62 H 0.7485 0.4795 0.9307 0.042 Uiso 1 1 calc R . .
H63 H 0.8000 0.5559 0.9430 0.042 Uiso 1 1 calc R . .
C37 C 0.72324(15) 0.5871(3) 0.88364(14) 0.0413(10) Uani 1 1 d . . .
H64 H 0.6937 0.6034 0.8980 0.050 Uiso 1 1 calc R . .
H65 H 0.7004 0.5561 0.8531 0.050 Uiso 1 1 calc R . .
C38 C 0.75082(16) 0.6742(3) 0.87345(13) 0.0361(9) Uani 1 1 d . . .
H66 H 0.7204 0.7041 0.8451 0.043 Uiso 1 1 calc R . .
H67 H 0.7865 0.6584 0.8659 0.043 Uiso 1 1 calc R . .
C39 C 0.77093(16) 0.7415(3) 0.91532(14) 0.0367(9) Uani 1 1 d . . .
H68 H 0.7351 0.7567 0.9229 0.044 Uiso 1 1 calc R . .
H69 H 0.8012 0.7112 0.9436 0.044 Uiso 1 1 calc R . .
C40 C 0.79863(19) 0.8294(3) 0.90646(17) 0.0437(10) Uani 1 1 d . . .
H70 H 0.8077 0.8687 0.9347 0.052 Uiso 1 1 calc R . .
H71 H 0.7672 0.8607 0.8792 0.052 Uiso 1 1 calc R . .
C41 C 0.85697(16) 0.8222(3) 0.89607(13) 0.0325(8) Uani 1 1 d . . .
H72 H 0.8636 0.8812 0.8833 0.039 Uiso 1 1 calc R . .
H73 H 0.8499 0.7763 0.8707 0.039 Uiso 1 1 calc R . .
C42 C 0.91602(16) 0.7966(2) 0.93842(12) 0.0282(7) Uani 1 1 d . . .
H74 H 0.9510 0.8086 0.9293 0.034 Uiso 1 1 calc R . .
H75 H 0.9202 0.8373 0.9654 0.034 Uiso 1 1 calc R . .
N7 N 0.72506(11) 0.65323(18) 1.01840(9) 0.0199(5) Uani 1 1 d . . .
C43 C 0.67717(13) 0.6000(2) 0.99374(11) 0.0208(6) Uani 1 1 d . . .
N8 N 0.69692(11) 0.51470(19) 1.00021(9) 0.0215(6) Uani 1 1 d . . .
H76 H 0.6746 0.4669 0.9870 0.026 Uiso 1 1 calc R . .
C44 C 0.75796(13) 0.5121(2) 1.03092(11) 0.0220(7) Uani 1 1 d . . .
H77 H 0.7825 0.4594 1.0414 0.026 Uiso 1 1 calc R . .
C45 C 0.77554(13) 0.5986(2) 1.04290(11) 0.0197(6) Uani 1 1 d . . .
C46 C 0.72397(14) 0.7529(2) 1.02013(12) 0.0250(7) Uani 1 1 d . . .
H78 H 0.6916 0.7760 0.9912 0.038 Uiso 1 1 calc R . .
H79 H 0.7634 0.7769 1.0222 0.038 Uiso 1 1 calc R . .
H80 H 0.7162 0.7722 1.0481 0.038 Uiso 1 1 calc R . .
C47 C 0.61192(13) 0.6290(2) 0.97215(11) 0.0231(7) Uani 1 1 d . . .
H81 H 0.5868 0.5803 0.9514 0.028 Uiso 1 1 calc R . .
H82 H 0.6080 0.6840 0.9525 0.028 Uiso 1 1 calc R . .
C48 C 0.58956(13) 0.6491(2) 1.01241(12) 0.0235(7) Uani 1 1 d . . .
H83 H 0.6164 0.6955 1.0338 0.028 Uiso 1 1 calc R . .
H84 H 0.5479 0.6747 0.9984 0.028 Uiso 1 1 calc R . .
C49 C 0.58880(14) 0.5646(2) 1.04182(12) 0.0271(7) Uani 1 1 d . . .
H85 H 0.5592 0.5205 1.0207 0.033 Uiso 1 1 calc R . .
H86 H 0.6296 0.5359 1.0531 0.033 Uiso 1 1 calc R . .
C50 C 0.57230(14) 0.5828(3) 1.08468(12) 0.0279(7) Uani 1 1 d . . .
H87 H 0.5662 0.5236 1.0975 0.033 Uiso 1 1 calc R . .
H88 H 0.5327 0.6151 1.0733 0.033 Uiso 1 1 calc R . .
C51 C 0.61803(14) 0.6378(2) 1.12581(12) 0.0258(7) Uani 1 1 d . . .
H89 H 0.6023 0.6423 1.1515 0.031 Uiso 1 1 calc R . .
H90 H 0.6199 0.7002 1.1143 0.031 Uiso 1 1 calc R . .
C52 C 0.68395(13) 0.5990(2) 1.14742(12) 0.0255(7) Uani 1 1 d . . .
H91 H 0.7003 0.6060 1.1824 0.031 Uiso 1 1 calc R . .
H92 H 0.6828 0.5333 1.1402 0.031 Uiso 1 1 calc R . .
C53 C 0.72633(13) 0.6470(2) 1.12778(11) 0.0253(7) Uani 1 1 d . . .
H93 H 0.7266 0.7125 1.1351 0.030 Uiso 1 1 calc R . .
H94 H 0.7088 0.6407 1.0927 0.030 Uiso 1 1 calc R . .
C54 C 0.79268(13) 0.6137(2) 1.14626(11) 0.0250(7) Uani 1 1 d . . .
H95 H 0.7933 0.5489 1.1378 0.030 Uiso 1 1 calc R . .
H96 H 0.8108 0.6186 1.1814 0.030 Uiso 1 1 calc R . .
C55 C 0.83176(14) 0.6695(2) 1.12510(12) 0.0270(7) Uani 1 1 d . . .
H97 H 0.8156 0.7322 1.1196 0.032 Uiso 1 1 calc R . .
H98 H 0.8739 0.6726 1.1494 0.032 Uiso 1 1 calc R . .
C56 C 0.83492(12) 0.6346(2) 1.07860(12) 0.0242(7) Uani 1 1 d . . .
H99 H 0.8489 0.6848 1.0637 0.029 Uiso 1 1 calc R . .
H100 H 0.8658 0.5858 1.0864 0.029 Uiso 1 1 calc R . .
C57 C 0.66445(15) 0.7929(3) 0.69911(13) 0.0326(8) Uani 1 1 d . . .
C58 C 0.69378(13) 0.8543(3) 0.67410(11) 0.0269(7) Uani 1 1 d . . .
C59 C 0.74435(17) 0.7925(3) 0.66841(13) 0.0422(10) Uani 1 1 d . . .
H101 H 0.7276 0.7321 0.6558 0.051 Uiso 1 1 calc R . .
H102 H 0.7611 0.8207 0.6466 0.051 Uiso 1 1 calc R . .
C60 C 0.79445(18) 0.7841(4) 0.71947(14) 0.0521(13) Uani 1 1 d . . .
H103 H 0.8022 0.7198 0.7296 0.062 Uiso 1 1 calc R . .
H104 H 0.8331 0.8127 0.7216 0.062 Uiso 1 1 calc R . .
C61 C 0.76534(15) 0.8359(3) 0.74913(13) 0.0430(11) Uani 1 1 d . . .
H105 H 0.7945 0.8538 0.7816 0.052 Uiso 1 1 calc R . .
C62 C 0.71247(17) 0.7746(4) 0.74861(14) 0.0474(11) Uani 1 1 d . . .
H106 H 0.7246 0.7099 0.7527 0.057 Uiso 1 1 calc R . .
H107 H 0.6978 0.7923 0.7737 0.057 Uiso 1 1 calc R . .
C63 C 0.73281(15) 0.9153(3) 0.71723(14) 0.0374(9) Uani 1 1 d . . .
C64 C 0.64855(14) 0.9028(2) 0.63031(11) 0.0255(7) Uani 1 1 d . . .
H108 H 0.6607 0.9674 0.6320 0.031 Uiso 1 1 calc R . .
H109 H 0.6079 0.9007 0.6321 0.031 Uiso 1 1 calc R . .
C65 C 0.69241(18) 0.9710(3) 0.73609(16) 0.0461(11) Uani 1 1 d . . .
H110 H 0.6631 0.9308 0.7418 0.069 Uiso 1 1 calc R . .
H111 H 0.6704 1.0172 0.7126 0.069 Uiso 1 1 calc R . .
H112 H 0.7179 1.0007 0.7659 0.069 Uiso 1 1 calc R . .
C66 C 0.77545(19) 0.9808(4) 0.70530(19) 0.0559(13) Uani 1 1 d . . .
H113 H 0.8067 1.0038 0.7349 0.084 Uiso 1 1 calc R . .
H114 H 0.7517 1.0317 0.6865 0.084 Uiso 1 1 calc R . .
H115 H 0.7952 0.9485 0.6870 0.084 Uiso 1 1 calc R . .
O1 O 0.61197(12) 0.7661(2) 0.68412(10) 0.0406(6) Uani 1 1 d . . .
S1 S 0.64132(3) 0.85953(6) 0.57357(3) 0.02457(18) Uani 1 1 d . . .
O2 O 0.69863(11) 0.8802(2) 0.56882(9) 0.0368(6) Uani 1 1 d . . .
O3 O 0.58867(11) 0.90629(17) 0.53933(9) 0.0353(6) Uani 1 1 d . . .
O4 O 0.63133(11) 0.76149(16) 0.57548(8) 0.0296(5) Uani 1 1 d . . .
C67 C 0.78940(16) 0.3167(3) 0.72859(13) 0.0355(9) Uani 1 1 d . . .
C68 C 0.73180(14) 0.3592(2) 0.69152(11) 0.0259(7) Uani 1 1 d . . .
C69 C 0.73776(17) 0.4600(3) 0.70798(12) 0.0327(8) Uani 1 1 d . . .
H116 H 0.7075 0.4986 0.6836 0.039 Uiso 1 1 calc R . .
H117 H 0.7792 0.4835 0.7144 0.039 Uiso 1 1 calc R . .
C70 C 0.7250(2) 0.4572(3) 0.75467(13) 0.0398(9) Uani 1 1 d . . .
H118 H 0.7597 0.4825 0.7820 0.048 Uiso 1 1 calc R . .
H119 H 0.6875 0.4912 0.7509 0.048 Uiso 1 1 calc R . .
C71 C 0.71724(17) 0.3552(3) 0.76120(13) 0.0383(9) Uani 1 1 d . . .
H120 H 0.6966 0.3404 0.7834 0.046 Uiso 1 1 calc R . .
C72 C 0.78165(17) 0.3145(3) 0.77553(13) 0.0403(10) Uani 1 1 d . . .
H121 H 0.8128 0.3521 0.7998 0.048 Uiso 1 1 calc R . .
H122 H 0.7836 0.2517 0.7876 0.048 Uiso 1 1 calc R . .
C73 C 0.68293(15) 0.3215(3) 0.70928(12) 0.0302(8) Uani 1 1 d . . .
C74 C 0.73071(14) 0.3421(2) 0.64185(12) 0.0252(7) Uani 1 1 d . . .
H123 H 0.7373 0.2763 0.6393 0.030 Uiso 1 1 calc R . .
H124 H 0.7664 0.3737 0.6399 0.030 Uiso 1 1 calc R . .
C75 C 0.67662(18) 0.2185(3) 0.70460(15) 0.0427(10) Uani 1 1 d . . .
H125 H 0.6516 0.1967 0.7216 0.064 Uiso 1 1 calc R . .
H126 H 0.7171 0.1905 0.7183 0.064 Uiso 1 1 calc R . .
H127 H 0.6571 0.2020 0.6709 0.064 Uiso 1 1 calc R . .
C76 C 0.61842(15) 0.3628(3) 0.68609(12) 0.0388(9) Uani 1 1 d . . .
H128 H 0.5992 0.3421 0.6530 0.058 Uiso 1 1 calc R . .
H129 H 0.6213 0.4292 0.6867 0.058 Uiso 1 1 calc R . .
H130 H 0.5937 0.3434 0.7037 0.058 Uiso 1 1 calc R . .
O5 O 0.83297(12) 0.2887(2) 0.72083(10) 0.0485(8) Uani 1 1 d . . .
S2 S 0.66513(3) 0.37395(5) 0.58999(3) 0.02093(17) Uani 1 1 d . . .
O6 O 0.64643(10) 0.46321(16) 0.59873(8) 0.0271(5) Uani 1 1 d . . .
O7 O 0.61953(11) 0.30375(17) 0.58277(9) 0.0314(6) Uani 1 1 d . . .
O8 O 0.68850(10) 0.37481(18) 0.55156(8) 0.0290(5) Uani 1 1 d . . .
C77 C 0.94602(15) 0.4387(2) 0.79014(12) 0.0271(7) Uani 1 1 d . . .
C78 C 1.01062(13) 0.4053(2) 0.81979(11) 0.0214(7) Uani 1 1 d . . .
C79 C 1.04845(15) 0.4954(2) 0.82575(12) 0.0271(7) Uani 1 1 d . . .
H131 H 1.0287 0.5463 0.8356 0.033 Uiso 1 1 calc R . .
H132 H 1.0905 0.4877 0.8497 0.033 Uiso 1 1 calc R . .
C80 C 1.04875(18) 0.5127(3) 0.77557(13) 0.0351(8) Uani 1 1 d . . .
H133 H 1.0308 0.5725 0.7630 0.042 Uiso 1 1 calc R . .
H134 H 1.0906 0.5096 0.7762 0.042 Uiso 1 1 calc R . .
C81 C 1.00871(17) 0.4343(3) 0.74560(12) 0.0320(8) Uani 1 1 d . . .
H135 H 1.0137 0.4220 0.7150 0.038 Uiso 1 1 calc R . .
C82 C 0.94334(16) 0.4550(3) 0.74015(12) 0.0340(8) Uani 1 1 d . . .
H136 H 0.9321 0.5186 0.7300 0.041 Uiso 1 1 calc R . .
H137 H 0.9139 0.4137 0.7169 0.041 Uiso 1 1 calc R . .
C83 C 1.02654(14) 0.3530(2) 0.78174(11) 0.0263(7) Uani 1 1 d . . .
C84 C 1.01423(13) 0.3526(2) 0.86413(11) 0.0223(7) Uani 1 1 d . . .
H138 H 1.0223 0.2882 0.8593 0.027 Uiso 1 1 calc R . .
H139 H 0.9735 0.3551 0.8658 0.027 Uiso 1 1 calc R . .
O9 O 0.90522(10) 0.45247(18) 0.80400(9) 0.0350(6) Uani 1 1 d . . .
S3 S 1.06892(3) 0.38661(5) 0.92076(3) 0.02240(18) Uani 1 1 d . . .
O10 O 1.12945(9) 0.3725(2) 0.91971(8) 0.0339(6) Uani 1 1 d . . .
O11 O 1.05664(12) 0.33210(17) 0.95565(8) 0.0332(6) Uani 1 1 d . . .
O12 O 1.05598(11) 0.48329(16) 0.92470(8) 0.0285(5) Uani 1 1 d . . .
C85 C 0.98772(16) 0.2686(3) 0.76269(12) 0.0299(8) Uani 1 1 d . . .
H140 H 0.9939 0.2463 0.7346 0.045 Uiso 1 1 calc R . .
H141 H 0.9446 0.2838 0.7540 0.045 Uiso 1 1 calc R . .
H142 H 0.9997 0.2215 0.7873 0.045 Uiso 1 1 calc R . .
C86 C 1.09416(16) 0.3256(3) 0.79914(14) 0.0374(9) Uani 1 1 d . . .
H143 H 1.1043 0.2854 0.8267 0.056 Uiso 1 1 calc R . .
H144 H 1.1197 0.3801 0.8082 0.056 Uiso 1 1 calc R . .
H145 H 1.1015 0.2939 0.7736 0.056 Uiso 1 1 calc R . .
C87 C 1.0058(2) 0.0313(3) 0.82288(15) 0.0521(12) Uani 1 1 d . . .
C88 C 1.04173(16) -0.0648(4) 0.82164(13) 0.0448(11) Uani 1 1 d . . .
C89 C 1.06652(16) -0.0383(3) 0.78340(13) 0.0407(10) Uani 1 1 d . . .
H146 H 1.0951 -0.0848 0.7808 0.049 Uiso 1 1 calc R . .
H147 H 1.0877 0.0210 0.7909 0.049 Uiso 1 1 calc R . .
C90 C 1.00871(18) -0.0327(4) 0.73692(14) 0.0526(13) Uani 1 1 d . . .
H148 H 1.0033 0.0292 0.7233 0.063 Uiso 1 1 calc R . .
H149 H 1.0110 -0.0763 0.7130 0.063 Uiso 1 1 calc R . .
C91 C 0.95761(16) -0.0569(3) 0.75226(13) 0.0413(10) Uani 1 1 d . . .
H150 H 0.9194 -0.0789 0.7264 0.050 Uiso 1 1 calc R . .
C92 C 0.9503(2) 0.0325(4) 0.77973(18) 0.0594(13) Uani 1 1 d . . .
H151 H 0.9481 0.0878 0.7607 0.071 Uiso 1 1 calc R . .
H152 H 0.9135 0.0290 0.7873 0.071 Uiso 1 1 calc R . .
C93 C 0.98383(16) -0.1191(4) 0.79522(13) 0.0459(11) Uani 1 1 d . . .
C94 C 1.09345(13) -0.0886(2) 0.86844(11) 0.0238(7) Uani 1 1 d . . .
H153 H 1.1178 -0.0328 0.8802 0.029 Uiso 1 1 calc R . .
H154 H 1.1201 -0.1327 0.8612 0.029 Uiso 1 1 calc R . .
C95 C 0.94082(14) -0.1343(4) 0.82063(12) 0.0402(10) Uani 1 1 d . . .
H155 H 0.9587 -0.1789 0.8462 0.060 Uiso 1 1 calc R . .
H156 H 0.9017 -0.1571 0.7979 0.060 Uiso 1 1 calc R . .
H157 H 0.9344 -0.0769 0.8342 0.060 Uiso 1 1 calc R . .
C96 C 1.0051(3) -0.2095(4) 0.7803(2) 0.0796(19) Uani 1 1 d . . .
H158 H 1.0066 -0.2572 0.8031 0.119 Uiso 1 1 calc R . .
H159 H 1.0458 -0.2014 0.7798 0.119 Uiso 1 1 calc R . .
H160 H 0.9763 -0.2271 0.7485 0.119 Uiso 1 1 calc R . .
O13 O 1.02963(17) 0.0909(3) 0.85304(13) 0.0692(10) Uani 1 1 d . . .
S4 S 1.07741(3) -0.13419(5) 0.91650(2) 0.01878(16) Uani 1 1 d . . .
O14 O 1.05251(9) -0.22445(16) 0.90237(8) 0.0248(5) Uani 1 1 d . . .
O15 O 1.13852(9) -0.13812(17) 0.95590(7) 0.0249(5) Uani 1 1 d . . .
O16 O 1.03654(10) -0.07181(17) 0.92612(8) 0.0259(5) 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
C1 N1 C3 109.7(3) . . ?
C1 N1 C4 124.9(3) . . ?
C3 N1 C4 124.9(3) . . ?
N2 C1 N1 106.8(3) . . ?
N2 C1 C5 125.5(3) . . ?
N1 C1 C5 127.7(3) . . ?
C1 N2 C2 110.1(3) . . ?
C1 N2 H1 125.0 . . ?
C2 N2 H1 125.0 . . ?
C3 C2 N2 107.4(3) . . ?
C3 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C2 C3 N1 106.0(3) . . ?
C2 C3 C14 130.5(3) . . ?
N1 C3 C14 123.4(3) . . ?
N1 C4 H3 109.5 . . ?
N1 C4 H4 109.5 . . ?
H3 C4 H4 109.5 . . ?
N1 C4 H5 109.5 . . ?
H3 C4 H5 109.5 . . ?
H4 C4 H5 109.5 . . ?
C1 C5 C6 112.2(3) . . ?
C1 C5 H6 109.2 . . ?
C6 C5 H6 109.2 . . ?
C1 C5 H7 109.2 . . ?
C6 C5 H7 109.2 . . ?
H6 C5 H7 107.9 . . ?
C5 C6 C7 115.1(3) . . ?
C5 C6 H8 108.5 . . ?
C7 C6 H8 108.5 . . ?
C5 C6 H9 108.5 . . ?
C7 C6 H9 108.5 . . ?
H8 C6 H9 107.5 . . ?
C8 C7 C6 110.5(3) . . ?
C8 C7 H10 109.5 . . ?
C6 C7 H10 109.5 . . ?
C8 C7 H11 109.5 . . ?
C6 C7 H11 109.5 . . ?
H10 C7 H11 108.1 . . ?
C9 C8 C7 113.7(4) . . ?
C9 C8 H12 108.8 . . ?
C7 C8 H12 108.8 . . ?
C9 C8 H13 108.8 . . ?
C7 C8 H13 108.8 . . ?
H12 C8 H13 107.7 . . ?
C8 C9 C10 115.4(4) . . ?
C8 C9 H14 108.4 . . ?
C10 C9 H14 108.4 . . ?
C8 C9 H15 108.4 . . ?
C10 C9 H15 108.4 . . ?
H14 C9 H15 107.5 . . ?
C9 C10 C11 113.4(3) . . ?
C9 C10 H16 108.9 . . ?
C11 C10 H16 108.9 . . ?
C9 C10 H17 108.9 . . ?
C11 C10 H17 108.9 . . ?
H16 C10 H17 107.7 . . ?
C12 C11 C10 115.1(3) . . ?
C12 C11 H18 108.5 . . ?
C10 C11 H18 108.5 . . ?
C12 C11 H19 108.5 . . ?
C10 C11 H19 108.5 . . ?
H18 C11 H19 107.5 . . ?
C11 C12 C13 118.6(4) . . ?
C11 C12 H20 107.7 . . ?
C13 C12 H20 107.7 . . ?
C11 C12 H21 107.7 . . ?
C13 C12 H21 107.7 . . ?
H20 C12 H21 107.1 . . ?
C14 C13 C12 117.5(3) . . ?
C14 C13 H22 107.9 . . ?
C12 C13 H22 107.9 . . ?
C14 C13 H23 107.9 . . ?
C12 C13 H23 107.9 . . ?
H22 C13 H23 107.2 . . ?
C3 C14 C13 115.3(3) . . ?
C3 C14 H24 108.5 . . ?
C13 C14 H24 108.5 . . ?
C3 C14 H25 108.5 . . ?
C13 C14 H25 108.5 . . ?
H24 C14 H25 107.5 . . ?
C15 N3 C17 109.3(3) . . ?
C15 N3 C18 125.5(3) . . ?
C17 N3 C18 125.2(3) . . ?
N4 C15 N3 107.0(3) . . ?
N4 C15 C19 126.2(3) . . ?
N3 C15 C19 125.9(3) . . ?
C15 N4 C16 110.3(3) . . ?
C15 N4 H26 124.9 . . ?
C16 N4 H26 124.9 . . ?
C17 C16 N4 107.2(3) . . ?
C17 C16 H27 126.4 . . ?
N4 C16 H27 126.4 . . ?
C16 C17 N3 106.1(3) . . ?
C16 C17 C28 129.6(3) . . ?
N3 C17 C28 123.9(3) . . ?
N3 C18 H28 109.5 . . ?
N3 C18 H29 109.5 . . ?
H28 C18 H29 109.5 . . ?
N3 C18 H30 109.5 . . ?
H28 C18 H30 109.5 . . ?
H29 C18 H30 109.5 . . ?
C15 C19 C20 109.6(3) . . ?
C15 C19 H31 109.7 . . ?
C20 C19 H31 109.7 . . ?
C15 C19 H32 109.7 . . ?
C20 C19 H32 109.7 . . ?
H31 C19 H32 108.2 . . ?
C21 C20 C19 114.4(3) . . ?
C21 C20 H33 108.7 . . ?
C19 C20 H33 108.7 . . ?
C21 C20 H34 108.7 . . ?
C19 C20 H34 108.7 . . ?
H33 C20 H34 107.6 . . ?
C22 C21 C20 115.9(3) . . ?
C22 C21 H35 108.3 . . ?
C20 C21 H35 108.3 . . ?
C22 C21 H36 108.3 . . ?
C20 C21 H36 108.3 . . ?
H35 C21 H36 107.4 . . ?
C21 C22 C23 116.4(3) . . ?
C21 C22 H37 108.2 . . ?
C23 C22 H37 108.2 . . ?
C21 C22 H38 108.2 . . ?
C23 C22 H38 108.2 . . ?
H37 C22 H38 107.3 . . ?
C24 C23 C22 115.4(3) . . ?
C24 C23 H39 108.4 . . ?
C22 C23 H39 108.4 . . ?
C24 C23 H40 108.4 . . ?
C22 C23 H40 108.4 . . ?
H39 C23 H40 107.5 . . ?
C23 C24 C25 112.7(3) . . ?
C23 C24 H41 109.0 . . ?
C25 C24 H41 109.0 . . ?
C23 C24 H42 109.0 . . ?
C25 C24 H42 109.0 . . ?
H41 C24 H42 107.8 . . ?
C26 C25 C24 116.8(3) . . ?
C26 C25 H43 108.1 . . ?
C24 C25 H43 108.1 . . ?
C26 C25 H44 108.1 . . ?
C24 C25 H44 108.1 . . ?
H43 C25 H44 107.3 . . ?
C25 C26 C27 111.9(3) . . ?
C25 C26 H45 109.2 . . ?
C27 C26 H45 109.2 . . ?
C25 C26 H46 109.2 . . ?
C27 C26 H46 109.2 . . ?
H45 C26 H46 107.9 . . ?
C28 C27 C26 117.1(3) . . ?
C28 C27 H47 108.0 . . ?
C26 C27 H47 108.0 . . ?
C28 C27 H48 108.0 . . ?
C26 C27 H48 108.0 . . ?
H47 C27 H48 107.3 . . ?
C17 C28 C27 114.9(3) . . ?
C17 C28 H49 108.5 . . ?
C27 C28 H49 108.5 . . ?
C17 C28 H50 108.5 . . ?
C27 C28 H50 108.5 . . ?
H49 C28 H50 107.5 . . ?
C29 N5 C31 109.1(3) . . ?
C29 N5 C32 125.3(3) . . ?
C31 N5 C32 125.2(3) . . ?
N6 C29 N5 107.5(3) . . ?
N6 C29 C33 125.0(3) . . ?
N5 C29 C33 127.3(3) . . ?
C29 N6 C30 109.8(3) . . ?
C29 N6 H51 125.1 . . ?
C30 N6 H51 125.1 . . ?
C31 C30 N6 107.2(3) . . ?
C31 C30 H52 126.4 . . ?
N6 C30 H52 126.4 . . ?
C30 C31 N5 106.4(3) . . ?
C30 C31 C42 129.5(3) . . ?
N5 C31 C42 124.1(3) . . ?
N5 C32 H53 109.5 . . ?
N5 C32 H54 109.5 . . ?
H53 C32 H54 109.5 . . ?
N5 C32 H55 109.5 . . ?
H53 C32 H55 109.5 . . ?
H54 C32 H55 109.5 . . ?
C29 C33 C34 112.4(3) . . ?
C29 C33 H56 109.1 . . ?
C34 C33 H56 109.1 . . ?
C29 C33 H57 109.1 . . ?
C34 C33 H57 109.1 . . ?
H56 C33 H57 107.9 . . ?
C33 C34 C35 115.2(3) . . ?
C33 C34 H58 108.5 . . ?
C35 C34 H58 108.5 . . ?
C33 C34 H59 108.5 . . ?
C35 C34 H59 108.5 . . ?
H58 C34 H59 107.5 . . ?
C34 C35 C36 114.0(3) . . ?
C34 C35 H60 108.8 . . ?
C36 C35 H60 108.8 . . ?
C34 C35 H61 108.8 . . ?
C36 C35 H61 108.8 . . ?
H60 C35 H61 107.7 . . ?
C37 C36 C35 113.9(3) . . ?
C37 C36 H62 108.8 . . ?
C35 C36 H62 108.8 . . ?
C37 C36 H63 108.8 . . ?
C35 C36 H63 108.8 . . ?
H62 C36 H63 107.7 . . ?
C36 C37 C38 114.4(3) . . ?
C36 C37 H64 108.7 . . ?
C38 C37 H64 108.7 . . ?
C36 C37 H65 108.7 . . ?
C38 C37 H65 108.7 . . ?
H64 C37 H65 107.6 . . ?
C37 C38 C39 113.2(3) . . ?
C37 C38 H66 108.9 . . ?
C39 C38 H66 108.9 . . ?
C37 C38 H67 108.9 . . ?
C39 C38 H67 108.9 . . ?
H66 C38 H67 107.8 . . ?
C40 C39 C38 114.7(3) . . ?
C40 C39 H68 108.6 . . ?
C38 C39 H68 108.6 . . ?
C40 C39 H69 108.6 . . ?
C38 C39 H69 108.6 . . ?
H68 C39 H69 107.6 . . ?
C39 C40 C41 117.6(3) . . ?
C39 C40 H70 107.9 . . ?
C41 C40 H70 107.9 . . ?
C39 C40 H71 107.9 . . ?
C41 C40 H71 107.9 . . ?
H70 C40 H71 107.2 . . ?
C40 C41 C42 116.5(3) . . ?
C40 C41 H72 108.2 . . ?
C42 C41 H72 108.2 . . ?
C40 C41 H73 108.2 . . ?
C42 C41 H73 108.2 . . ?
H72 C41 H73 107.3 . . ?
C31 C42 C41 116.0(3) . . ?
C31 C42 H74 108.3 . . ?
C41 C42 H74 108.3 . . ?
C31 C42 H75 108.3 . . ?
C41 C42 H75 108.3 . . ?
H74 C42 H75 107.4 . . ?
C43 N7 C45 109.2(3) . . ?
C43 N7 C46 125.4(3) . . ?
C45 N7 C46 125.4(3) . . ?
N8 C43 N7 107.1(3) . . ?
N8 C43 C47 125.7(3) . . ?
N7 C43 C47 126.1(3) . . ?
C43 N8 C44 110.1(3) . . ?
C43 N8 H76 125.0 . . ?
C44 N8 H76 125.0 . . ?
C45 C44 N8 106.8(3) . . ?
C45 C44 H77 126.6 . . ?
N8 C44 H77 126.6 . . ?
C44 C45 N7 106.7(3) . . ?
C44 C45 C56 129.4(3) . . ?
N7 C45 C56 123.7(3) . . ?
N7 C46 H78 109.5 . . ?
N7 C46 H79 109.5 . . ?
H78 C46 H79 109.5 . . ?
N7 C46 H80 109.5 . . ?
H78 C46 H80 109.5 . . ?
H79 C46 H80 109.5 . . ?
C43 C47 C48 108.8(2) . . ?
C43 C47 H81 109.9 . . ?
C48 C47 H81 109.9 . . ?
C43 C47 H82 109.9 . . ?
C48 C47 H82 109.9 . . ?
H81 C47 H82 108.3 . . ?
C49 C48 C47 113.1(3) . . ?
C49 C48 H83 109.0 . . ?
C47 C48 H83 109.0 . . ?
C49 C48 H84 109.0 . . ?
C47 C48 H84 109.0 . . ?
H83 C48 H84 107.8 . . ?
C50 C49 C48 114.9(3) . . ?
C50 C49 H85 108.5 . . ?
C48 C49 H85 108.5 . . ?
C50 C49 H86 108.5 . . ?
C48 C49 H86 108.5 . . ?
H85 C49 H86 107.5 . . ?
C49 C50 C51 117.2(3) . . ?
C49 C50 H87 108.0 . . ?
C51 C50 H87 108.0 . . ?
C49 C50 H88 108.0 . . ?
C51 C50 H88 108.0 . . ?
H87 C50 H88 107.3 . . ?
C50 C51 C52 115.5(3) . . ?
C50 C51 H89 108.4 . . ?
C52 C51 H89 108.4 . . ?
C50 C51 H90 108.4 . . ?
C52 C51 H90 108.4 . . ?
H89 C51 H90 107.5 . . ?
C53 C52 C51 111.9(3) . . ?
C53 C52 H91 109.2 . . ?
C51 C52 H91 109.2 . . ?
C53 C52 H92 109.2 . . ?
C51 C52 H92 109.2 . . ?
H91 C52 H92 107.9 . . ?
C52 C53 C54 116.6(3) . . ?
C52 C53 H93 108.1 . . ?
C54 C53 H93 108.1 . . ?
C52 C53 H94 108.1 . . ?
C54 C53 H94 108.1 . . ?
H93 C53 H94 107.3 . . ?
C53 C54 C55 111.9(3) . . ?
C53 C54 H95 109.2 . . ?
C55 C54 H95 109.2 . . ?
C53 C54 H96 109.2 . . ?
C55 C54 H96 109.2 . . ?
H95 C54 H96 107.9 . . ?
C56 C55 C54 117.1(3) . . ?
C56 C55 H97 108.0 . . ?
C54 C55 H97 108.0 . . ?
C56 C55 H98 108.0 . . ?
C54 C55 H98 108.0 . . ?
H97 C55 H98 107.3 . . ?
C45 C56 C55 114.7(2) . . ?
C45 C56 H99 108.6 . . ?
C55 C56 H99 108.6 . . ?
C45 C56 H100 108.6 . . ?
C55 C56 H100 108.6 . . ?
H99 C56 H100 107.6 . . ?
O1 C57 C58 127.5(3) . . ?
O1 C57 C62 125.6(4) . . ?
C58 C57 C62 106.8(3) . . ?
C57 C58 C64 114.4(3) . . ?
C57 C58 C63 99.2(3) . . ?
C64 C58 C63 116.9(3) . . ?
C57 C58 C59 103.3(3) . . ?
C64 C58 C59 119.0(3) . . ?
C63 C58 C59 101.2(3) . . ?
C60 C59 C58 105.0(3) . . ?
C60 C59 H101 110.7 . . ?
C58 C59 H101 110.7 . . ?
C60 C59 H102 110.7 . . ?
C58 C59 H102 110.7 . . ?
H101 C59 H102 108.8 . . ?
C61 C60 C59 101.7(3) . . ?
C61 C60 H103 111.4 . . ?
C59 C60 H103 111.4 . . ?
C61 C60 H104 111.4 . . ?
C59 C60 H104 111.4 . . ?
H103 C60 H104 109.3 . . ?
C63 C61 C60 103.8(3) . . ?
C63 C61 C62 103.4(3) . . ?
C60 C61 C62 104.6(4) . . ?
C63 C61 H105 114.5 . . ?
C60 C61 H105 114.5 . . ?
C62 C61 H105 114.5 . . ?
C57 C62 C61 101.7(3) . . ?
C57 C62 H106 111.4 . . ?
C61 C62 H106 111.4 . . ?
C57 C62 H107 111.4 . . ?
C61 C62 H107 111.4 . . ?
H106 C62 H107 109.3 . . ?
C61 C63 C65 114.1(3) . . ?
C61 C63 C66 114.3(3) . . ?
C65 C63 C66 108.5(4) . . ?
C61 C63 C58 94.9(3) . . ?
C65 C63 C58 111.6(3) . . ?
C66 C63 C58 113.1(3) . . ?
C58 C64 S1 116.7(2) . . ?
C58 C64 H108 108.1 . . ?
S1 C64 H108 108.1 . . ?
C58 C64 H109 108.1 . . ?
S1 C64 H109 108.1 . . ?
H108 C64 H109 107.3 . . ?
C63 C65 H110 109.5 . . ?
C63 C65 H111 109.5 . . ?
H110 C65 H111 109.5 . . ?
C63 C65 H112 109.5 . . ?
H110 C65 H112 109.5 . . ?
H111 C65 H112 109.5 . . ?
C63 C66 H113 109.5 . . ?
C63 C66 H114 109.5 . . ?
H113 C66 H114 109.5 . . ?
C63 C66 H115 109.5 . . ?
H113 C66 H115 109.5 . . ?
H114 C66 H115 109.5 . . ?
O3 S1 O2 114.08(16) . . ?
O3 S1 O4 112.71(15) . . ?
O2 S1 O4 112.43(16) . . ?
O3 S1 C64 105.03(16) . . ?
O2 S1 C64 106.08(16) . . ?
O4 S1 C64 105.60(15) . . ?
O5 C67 C72 126.8(3) . . ?
O5 C67 C68 125.4(3) . . ?
C72 C67 C68 107.8(3) . . ?
C74 C68 C67 109.4(3) . . ?
C74 C68 C69 116.2(3) . . ?
C67 C68 C69 102.0(3) . . ?
C74 C68 C73 123.8(3) . . ?
C67 C68 C73 99.9(3) . . ?
C69 C68 C73 102.4(3) . . ?
C68 C69 C70 104.0(3) . . ?
C68 C69 H116 110.9 . . ?
C70 C69 H116 110.9 . . ?
C68 C69 H117 110.9 . . ?
C70 C69 H117 110.9 . . ?
H116 C69 H117 109.0 . . ?
C71 C70 C69 102.6(3) . . ?
C71 C70 H118 111.2 . . ?
C69 C70 H118 111.2 . . ?
C71 C70 H119 111.2 . . ?
C69 C70 H119 111.2 . . ?
H118 C70 H119 109.2 . . ?
C70 C71 C72 105.2(3) . . ?
C70 C71 C73 102.9(3) . . ?
C72 C71 C73 103.7(3) . . ?
C70 C71 H120 114.6 . . ?
C72 C71 H120 114.6 . . ?
C73 C71 H120 114.6 . . ?
C67 C72 C71 101.2(3) . . ?
C67 C72 H121 111.5 . . ?
C71 C72 H121 111.5 . . ?
C67 C72 H122 111.5 . . ?
C71 C72 H122 111.5 . . ?
H121 C72 H122 109.3 . . ?
C75 C73 C76 107.7(3) . . ?
C75 C73 C71 114.0(3) . . ?
C76 C73 C71 112.2(3) . . ?
C75 C73 C68 112.3(3) . . ?
C76 C73 C68 116.2(3) . . ?
C71 C73 C68 94.1(3) . . ?
C68 C74 S2 120.3(2) . . ?
C68 C74 H123 107.2 . . ?
S2 C74 H123 107.2 . . ?
C68 C74 H124 107.2 . . ?
S2 C74 H124 107.2 . . ?
H123 C74 H124 106.9 . . ?
C73 C75 H125 109.5 . . ?
C73 C75 H126 109.5 . . ?
H125 C75 H126 109.5 . . ?
C73 C75 H127 109.5 . . ?
H125 C75 H127 109.5 . . ?
H126 C75 H127 109.5 . . ?
C73 C76 H128 109.5 . . ?
C73 C76 H129 109.5 . . ?
H128 C76 H129 109.5 . . ?
C73 C76 H130 109.5 . . ?
H128 C76 H130 109.5 . . ?
H129 C76 H130 109.5 . . ?
O6 S2 O7 114.29(15) . . ?
O6 S2 O8 112.00(15) . . ?
O7 S2 O8 111.91(14) . . ?
O6 S2 C74 107.40(14) . . ?
O7 S2 C74 106.87(15) . . ?
O8 S2 C74 103.55(14) . . ?
O9 C77 C82 126.3(3) . . ?
O9 C77 C78 127.0(3) . . ?
C82 C77 C78 106.7(3) . . ?
C84 C78 C77 112.7(3) . . ?
C84 C78 C83 117.4(3) . . ?
C77 C78 C83 101.3(2) . . ?
C84 C78 C79 119.4(3) . . ?
C77 C78 C79 101.2(3) . . ?
C83 C78 C79 102.2(2) . . ?
C80 C79 C78 104.1(3) . . ?
C80 C79 H131 110.9 . . ?
C78 C79 H131 110.9 . . ?
C80 C79 H132 110.9 . . ?
C78 C79 H132 110.9 . . ?
H131 C79 H132 108.9 . . ?
C81 C80 C79 102.9(3) . . ?
C81 C80 H133 111.2 . . ?
C79 C80 H133 111.2 . . ?
C81 C80 H134 111.2 . . ?
C79 C80 H134 111.2 . . ?
H133 C80 H134 109.1 . . ?
C82 C81 C80 106.4(3) . . ?
C82 C81 C83 102.5(3) . . ?
C80 C81 C83 102.5(3) . . ?
C82 C81 H135 114.6 . . ?
C80 C81 H135 114.6 . . ?
C83 C81 H135 114.6 . . ?
C77 C82 C81 102.2(3) . . ?
C77 C82 H136 111.3 . . ?
C81 C82 H136 111.3 . . ?
C77 C82 H137 111.3 . . ?
C81 C82 H137 111.3 . . ?
H136 C82 H137 109.2 . . ?
C85 C83 C86 108.4(3) . . ?
C85 C83 C78 113.7(3) . . ?
C86 C83 C78 113.3(3) . . ?
C85 C83 C81 113.3(3) . . ?
C86 C83 C81 113.9(3) . . ?
C78 C83 C81 93.9(3) . . ?
C78 C84 S3 118.8(2) . . ?
C78 C84 H138 107.6 . . ?
S3 C84 H138 107.6 . . ?
C78 C84 H139 107.6 . . ?
S3 C84 H139 107.6 . . ?
H138 C84 H139 107.0 . . ?
O11 S3 O10 114.49(15) . . ?
O11 S3 O12 111.65(15) . . ?
O10 S3 O12 112.14(16) . . ?
O11 S3 C84 106.00(15) . . ?
O10 S3 C84 107.08(14) . . ?
O12 S3 C84 104.68(14) . . ?
C83 C85 H140 109.5 . . ?
C83 C85 H141 109.5 . . ?
H140 C85 H141 109.5 . . ?
C83 C85 H142 109.5 . . ?
H140 C85 H142 109.5 . . ?
H141 C85 H142 109.5 . . ?
C83 C86 H143 109.5 . . ?
C83 C86 H144 109.5 . . ?
H143 C86 H144 109.5 . . ?
C83 C86 H145 109.5 . . ?
H143 C86 H145 109.5 . . ?
H144 C86 H145 109.5 . . ?
O13 C87 C92 130.9(5) . . ?
O13 C87 C88 121.9(4) . . ?
C92 C87 C88 106.5(4) . . ?
C94 C88 C93 127.7(4) . . ?
C94 C88 C89 111.1(3) . . ?
C93 C88 C89 105.3(3) . . ?
C94 C88 C87 114.3(4) . . ?
C93 C88 C87 95.2(3) . . ?
C89 C88 C87 98.6(3) . . ?
C88 C89 C90 103.9(3) . . ?
C88 C89 H146 111.0 . . ?
C90 C89 H146 111.0 . . ?
C88 C89 H147 111.0 . . ?
C90 C89 H147 111.0 . . ?
H146 C89 H147 109.0 . . ?
C91 C90 C89 104.0(3) . . ?
C91 C90 H148 111.0 . . ?
C89 C90 H148 111.0 . . ?
C91 C90 H149 111.0 . . ?
C89 C90 H149 111.0 . . ?
H148 C90 H149 109.0 . . ?
C90 C91 C93 107.4(3) . . ?
C90 C91 C92 103.4(4) . . ?
C93 C91 C92 97.8(3) . . ?
C90 C91 H150 115.4 . . ?
C93 C91 H150 115.4 . . ?
C92 C91 H150 115.4 . . ?
C87 C92 C91 102.6(4) . . ?
C87 C92 H151 111.3 . . ?
C91 C92 H151 111.3 . . ?
C87 C92 H152 111.3 . . ?
C91 C92 H152 111.3 . . ?
H151 C92 H152 109.2 . . ?
C95 C93 C91 113.3(3) . . ?
C95 C93 C88 117.2(3) . . ?
C91 C93 C88 97.2(3) . . ?
C95 C93 C96 112.4(5) . . ?
C91 C93 C96 109.6(4) . . ?
C88 C93 C96 105.9(4) . . ?
C88 C94 S4 120.4(2) . . ?
C88 C94 H153 107.2 . . ?
S4 C94 H153 107.2 . . ?
C88 C94 H154 107.2 . . ?
S4 C94 H154 107.2 . . ?
H153 C94 H154 106.9 . . ?
C93 C95 H155 109.5 . . ?
C93 C95 H156 109.5 . . ?
H155 C95 H156 109.5 . . ?
C93 C95 H157 109.5 . . ?
H155 C95 H157 109.5 . . ?
H156 C95 H157 109.5 . . ?
C93 C96 H158 109.5 . . ?
C93 C96 H159 109.5 . . ?
H158 C96 H159 109.5 . . ?
C93 C96 H160 109.5 . . ?
H158 C96 H160 109.5 . . ?
H159 C96 H160 109.5 . . ?
O16 S4 O14 114.41(14) . . ?
O16 S4 O15 112.62(13) . . ?
O14 S4 O15 111.31(14) . . ?
O16 S4 C94 107.50(15) . . ?
O14 S4 C94 107.07(15) . . ?
O15 S4 C94 103.06(13) . . ?
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
N1 C1 1.347(4) . ?
N1 C3 1.397(4) . ?
N1 C4 1.484(4) . ?
C1 N2 1.344(4) . ?
C1 C5 1.486(5) . ?
N2 C2 1.374(4) . ?
N2 H1 0.8800 . ?
C2 C3 1.364(5) . ?
C2 H2 0.9500 . ?
C3 C14 1.486(5) . ?
C4 H3 0.9800 . ?
C4 H4 0.9800 . ?
C4 H5 0.9800 . ?
C5 C6 1.544(6) . ?
C5 H6 0.9900 . ?
C5 H7 0.9900 . ?
C6 C7 1.549(6) . ?
C6 H8 0.9900 . ?
C6 H9 0.9900 . ?
C7 C8 1.549(6) . ?
C7 H10 0.9900 . ?
C7 H11 0.9900 . ?
C8 C9 1.507(7) . ?
C8 H12 0.9900 . ?
C8 H13 0.9900 . ?
C9 C10 1.504(6) . ?
C9 H14 0.9900 . ?
C9 H15 0.9900 . ?
C10 C11 1.555(6) . ?
C10 H16 0.9900 . ?
C10 H17 0.9900 . ?
C11 C12 1.504(7) . ?
C11 H18 0.9900 . ?
C11 H19 0.9900 . ?
C12 C13 1.530(6) . ?
C12 H20 0.9900 . ?
C12 H21 0.9900 . ?
C13 C14 1.531(6) . ?
C13 H22 0.9900 . ?
C13 H23 0.9900 . ?
C14 H24 0.9900 . ?
C14 H25 0.9900 . ?
N3 C15 1.351(4) . ?
N3 C17 1.390(4) . ?
N3 C18 1.467(4) . ?
C15 N4 1.326(4) . ?
C15 C19 1.488(4) . ?
N4 C16 1.375(4) . ?
N4 H26 0.8800 . ?
C16 C17 1.358(5) . ?
C16 H27 0.9500 . ?
C17 C28 1.494(5) . ?
C18 H28 0.9800 . ?
C18 H29 0.9800 . ?
C18 H30 0.9800 . ?
C19 C20 1.553(5) . ?
C19 H31 0.9900 . ?
C19 H32 0.9900 . ?
C20 C21 1.517(5) . ?
C20 H33 0.9900 . ?
C20 H34 0.9900 . ?
C21 C22 1.518(5) . ?
C21 H35 0.9900 . ?
C21 H36 0.9900 . ?
C22 C23 1.550(6) . ?
C22 H37 0.9900 . ?
C22 H38 0.9900 . ?
C23 C24 1.528(5) . ?
C23 H39 0.9900 . ?
C23 H40 0.9900 . ?
C24 C25 1.539(5) . ?
C24 H41 0.9900 . ?
C24 H42 0.9900 . ?
C25 C26 1.523(5) . ?
C25 H43 0.9900 . ?
C25 H44 0.9900 . ?
C26 C27 1.554(5) . ?
C26 H45 0.9900 . ?
C26 H46 0.9900 . ?
C27 C28 1.541(5) . ?
C27 H47 0.9900 . ?
C27 H48 0.9900 . ?
C28 H49 0.9900 . ?
C28 H50 0.9900 . ?
N5 C29 1.346(4) . ?
N5 C31 1.384(4) . ?
N5 C32 1.474(4) . ?
C29 N6 1.326(4) . ?
C29 C33 1.493(5) . ?
N6 C30 1.373(4) . ?
N6 H51 0.8800 . ?
C30 C31 1.360(5) . ?
C30 H52 0.9500 . ?
C31 C42 1.496(5) . ?
C32 H53 0.9800 . ?
C32 H54 0.9800 . ?
C32 H55 0.9800 . ?
C33 C34 1.526(5) . ?
C33 H56 0.9900 . ?
C33 H57 0.9900 . ?
C34 C35 1.532(6) . ?
C34 H58 0.9900 . ?
C34 H59 0.9900 . ?
C35 C36 1.540(6) . ?
C35 H60 0.9900 . ?
C35 H61 0.9900 . ?
C36 C37 1.522(6) . ?
C36 H62 0.9900 . ?
C36 H63 0.9900 . ?
C37 C38 1.526(6) . ?
C37 H64 0.9900 . ?
C37 H65 0.9900 . ?
C38 C39 1.539(6) . ?
C38 H66 0.9900 . ?
C38 H67 0.9900 . ?
C39 C40 1.523(6) . ?
C39 H68 0.9900 . ?
C39 H69 0.9900 . ?
C40 C41 1.541(5) . ?
C40 H70 0.9900 . ?
C40 H71 0.9900 . ?
C41 C42 1.542(5) . ?
C41 H72 0.9900 . ?
C41 H73 0.9900 . ?
C42 H74 0.9900 . ?
C42 H75 0.9900 . ?
N7 C43 1.348(4) . ?
N7 C45 1.397(4) . ?
N7 C46 1.470(4) . ?
C43 N8 1.329(4) . ?
C43 C47 1.495(4) . ?
N8 C44 1.391(4) . ?
N8 H76 0.8800 . ?
C44 C45 1.348(5) . ?
C44 H77 0.9500 . ?
C45 C56 1.507(4) . ?
C46 H78 0.9800 . ?
C46 H79 0.9800 . ?
C46 H80 0.9800 . ?
C47 C48 1.542(5) . ?
C47 H81 0.9900 . ?
C47 H82 0.9900 . ?
C48 C49 1.538(5) . ?
C48 H83 0.9900 . ?
C48 H84 0.9900 . ?
C49 C50 1.525(5) . ?
C49 H85 0.9900 . ?
C49 H86 0.9900 . ?
C50 C51 1.536(5) . ?
C50 H87 0.9900 . ?
C50 H88 0.9900 . ?
C51 C52 1.556(4) . ?
C51 H89 0.9900 . ?
C51 H90 0.9900 . ?
C52 C53 1.529(5) . ?
C52 H91 0.9900 . ?
C52 H92 0.9900 . ?
C53 C54 1.536(4) . ?
C53 H93 0.9900 . ?
C53 H94 0.9900 . ?
C54 C55 1.554(5) . ?
C54 H95 0.9900 . ?
C54 H96 0.9900 . ?
C55 C56 1.536(5) . ?
C55 H97 0.9900 . ?
C55 H98 0.9900 . ?
C56 H99 0.9900 . ?
C56 H100 0.9900 . ?
C57 O1 1.217(4) . ?
C57 C58 1.515(5) . ?
C57 C62 1.524(5) . ?
C58 C64 1.529(5) . ?
C58 C63 1.567(5) . ?
C58 C59 1.570(5) . ?
C59 C60 1.557(5) . ?
C59 H101 0.9900 . ?
C59 H102 0.9900 . ?
C60 C61 1.537(6) . ?
C60 H103 0.9900 . ?
C60 H104 0.9900 . ?
C61 C63 1.526(6) . ?
C61 C62 1.543(6) . ?
C61 H105 1.0000 . ?
C62 H106 0.9900 . ?
C62 H107 0.9900 . ?
C63 C65 1.534(5) . ?
C63 C66 1.541(6) . ?
C64 S1 1.787(3) . ?
C64 H108 0.9900 . ?
C64 H109 0.9900 . ?
C65 H110 0.9800 . ?
C65 H111 0.9800 . ?
C65 H112 0.9800 . ?
C66 H113 0.9800 . ?
C66 H114 0.9800 . ?
C66 H115 0.9800 . ?
S1 O3 1.457(3) . ?
S1 O2 1.457(3) . ?
S1 O4 1.469(3) . ?
C67 O5 1.220(5) . ?
C67 C72 1.511(6) . ?
C67 C68 1.533(4) . ?
C68 C74 1.524(5) . ?
C68 C69 1.557(5) . ?
C68 C73 1.560(5) . ?
C69 C70 1.566(5) . ?
C69 H116 0.9900 . ?
C69 H117 0.9900 . ?
C70 C71 1.536(6) . ?
C70 H118 0.9900 . ?
C70 H119 0.9900 . ?
C71 C72 1.543(5) . ?
C71 C73 1.555(5) . ?
C71 H120 1.0000 . ?
C72 H121 0.9900 . ?
C72 H122 0.9900 . ?
C73 C75 1.527(6) . ?
C73 C76 1.544(5) . ?
C74 S2 1.801(3) . ?
C74 H123 0.9900 . ?
C74 H124 0.9900 . ?
C75 H125 0.9800 . ?
C75 H126 0.9800 . ?
C75 H127 0.9800 . ?
C76 H128 0.9800 . ?
C76 H129 0.9800 . ?
C76 H130 0.9800 . ?
S2 O6 1.445(2) . ?
S2 O7 1.452(2) . ?
S2 O8 1.477(2) . ?
C77 O9 1.215(4) . ?
C77 C82 1.519(5) . ?
C77 C78 1.532(4) . ?
C78 C84 1.531(4) . ?
C78 C83 1.555(5) . ?
C78 C79 1.575(5) . ?
C79 C80 1.552(5) . ?
C79 H131 0.9900 . ?
C79 H132 0.9900 . ?
C80 C81 1.550(5) . ?
C80 H133 0.9900 . ?
C80 H134 0.9900 . ?
C81 C82 1.528(5) . ?
C81 C83 1.570(5) . ?
C81 H135 1.0000 . ?
C82 H136 0.9900 . ?
C82 H137 0.9900 . ?
C83 C85 1.524(5) . ?
C83 C86 1.540(5) . ?
C84 S3 1.785(3) . ?
C84 H138 0.9900 . ?
C84 H139 0.9900 . ?
S3 O11 1.449(3) . ?
S3 O10 1.467(2) . ?
S3 O12 1.472(3) . ?
C85 H140 0.9800 . ?
C85 H141 0.9800 . ?
C85 H142 0.9800 . ?
C86 H143 0.9800 . ?
C86 H144 0.9800 . ?
C86 H145 0.9800 . ?
C87 O13 1.239(6) . ?
C87 C92 1.459(6) . ?
C87 C88 1.661(7) . ?
C88 C94 1.521(4) . ?
C88 C93 1.525(5) . ?
C88 C89 1.545(5) . ?
C89 C90 1.549(5) . ?
C89 H146 0.9900 . ?
C89 H147 0.9900 . ?
C90 C91 1.503(6) . ?
C90 H148 0.9900 . ?
C90 H149 0.9900 . ?
C91 C93 1.520(6) . ?
C91 C92 1.605(7) . ?
C91 H150 1.0000 . ?
C92 H151 0.9900 . ?
C92 H152 0.9900 . ?
C93 C95 1.519(5) . ?
C93 C96 1.555(7) . ?
C94 S4 1.781(3) . ?
C94 H153 0.9900 . ?
C94 H154 0.9900 . ?
C95 H155 0.9800 . ?
C95 H156 0.9800 . ?
C95 H157 0.9800 . ?
C96 H158 0.9800 . ?
C96 H159 0.9800 . ?
C96 H160 0.9800 . ?
S4 O16 1.447(2) . ?
S4 O14 1.452(2) . ?
S4 O15 1.486(2) . ?
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
C3 N1 C1 N2 -1.5(3) . . . . ?
C4 N1 C1 N2 170.8(3) . . . . ?
C3 N1 C1 C5 175.1(3) . . . . ?
C4 N1 C1 C5 -12.5(5) . . . . ?
N1 C1 N2 C2 1.1(4) . . . . ?
C5 C1 N2 C2 -175.7(3) . . . . ?
C1 N2 C2 C3 -0.3(4) . . . . ?
N2 C2 C3 N1 -0.7(4) . . . . ?
N2 C2 C3 C14 177.5(4) . . . . ?
C1 N1 C3 C2 1.4(4) . . . . ?
C4 N1 C3 C2 -171.0(3) . . . . ?
C1 N1 C3 C14 -176.9(3) . . . . ?
C4 N1 C3 C14 10.7(5) . . . . ?
N2 C1 C5 C6 73.1(4) . . . . ?
N1 C1 C5 C6 -103.0(4) . . . . ?
C1 C5 C6 C7 56.5(4) . . . . ?
C5 C6 C7 C8 -104.3(4) . . . . ?
C6 C7 C8 C9 168.2(4) . . . . ?
C7 C8 C9 C10 -76.2(5) . . . . ?
C8 C9 C10 C11 -75.1(5) . . . . ?
C9 C10 C11 C12 179.5(4) . . . . ?
C10 C11 C12 C13 -61.0(6) . . . . ?
C11 C12 C13 C14 -74.0(5) . . . . ?
C2 C3 C14 C13 -113.8(4) . . . . ?
N1 C3 C14 C13 64.0(4) . . . . ?
C12 C13 C14 C3 70.0(4) . . . . ?
C17 N3 C15 N4 -3.0(3) . . . . ?
C18 N3 C15 N4 176.9(3) . . . . ?
C17 N3 C15 C19 166.2(3) . . . . ?
C18 N3 C15 C19 -13.8(5) . . . . ?
N3 C15 N4 C16 2.2(3) . . . . ?
C19 C15 N4 C16 -167.1(3) . . . . ?
C15 N4 C16 C17 -0.5(3) . . . . ?
N4 C16 C17 N3 -1.3(3) . . . . ?
N4 C16 C17 C28 171.9(3) . . . . ?
C15 N3 C17 C16 2.7(3) . . . . ?
C18 N3 C17 C16 -177.2(3) . . . . ?
C15 N3 C17 C28 -171.0(3) . . . . ?
C18 N3 C17 C28 9.0(5) . . . . ?
N4 C15 C19 C20 98.6(4) . . . . ?
N3 C15 C19 C20 -68.6(4) . . . . ?
C15 C19 C20 C21 -62.6(4) . . . . ?
C19 C20 C21 C22 176.1(3) . . . . ?
C20 C21 C22 C23 -70.9(4) . . . . ?
C21 C22 C23 C24 -54.6(5) . . . . ?
C22 C23 C24 C25 96.7(4) . . . . ?
C23 C24 C25 C26 -176.3(3) . . . . ?
C24 C25 C26 C27 -175.2(3) . . . . ?
C25 C26 C27 C28 -93.4(4) . . . . ?
C16 C17 C28 C27 -105.3(4) . . . . ?
N3 C17 C28 C27 66.8(4) . . . . ?
C26 C27 C28 C17 39.1(4) . . . . ?
C31 N5 C29 N6 -1.4(3) . . . . ?
C32 N5 C29 N6 171.2(3) . . . . ?
C31 N5 C29 C33 174.3(3) . . . . ?
C32 N5 C29 C33 -13.2(5) . . . . ?
N5 C29 N6 C30 1.2(3) . . . . ?
C33 C29 N6 C30 -174.6(3) . . . . ?
C29 N6 C30 C31 -0.6(4) . . . . ?
N6 C30 C31 N5 -0.2(3) . . . . ?
N6 C30 C31 C42 178.7(3) . . . . ?
C29 N5 C31 C30 1.0(3) . . . . ?
C32 N5 C31 C30 -171.5(3) . . . . ?
C29 N5 C31 C42 -178.0(3) . . . . ?
C32 N5 C31 C42 9.5(5) . . . . ?
N6 C29 C33 C34 70.9(4) . . . . ?
N5 C29 C33 C34 -104.0(4) . . . . ?
C29 C33 C34 C35 54.0(4) . . . . ?
C33 C34 C35 C36 -100.5(4) . . . . ?
C34 C35 C36 C37 169.3(3) . . . . ?
C35 C36 C37 C38 -79.2(4) . . . . ?
C36 C37 C38 C39 -75.3(4) . . . . ?
C37 C38 C39 C40 -179.9(3) . . . . ?
C38 C39 C40 C41 -60.9(5) . . . . ?
C39 C40 C41 C42 -71.9(5) . . . . ?
C30 C31 C42 C41 -114.9(4) . . . . ?
N5 C31 C42 C41 63.9(4) . . . . ?
C40 C41 C42 C31 71.5(4) . . . . ?
C45 N7 C43 N8 -3.0(4) . . . . ?
C46 N7 C43 N8 178.3(3) . . . . ?
C45 N7 C43 C47 165.0(3) . . . . ?
C46 N7 C43 C47 -13.7(5) . . . . ?
N7 C43 N8 C44 2.2(4) . . . . ?
C47 C43 N8 C44 -165.8(3) . . . . ?
C43 N8 C44 C45 -0.6(4) . . . . ?
N8 C44 C45 N7 -1.2(4) . . . . ?
N8 C44 C45 C56 173.6(3) . . . . ?
C43 N7 C45 C44 2.6(4) . . . . ?
C46 N7 C45 C44 -178.7(3) . . . . ?
C43 N7 C45 C56 -172.6(3) . . . . ?
C46 N7 C45 C56 6.1(5) . . . . ?
N8 C43 C47 C48 96.4(4) . . . . ?
N7 C43 C47 C48 -69.4(4) . . . . ?
C43 C47 C48 C49 -64.8(3) . . . . ?
C47 C48 C49 C50 174.9(2) . . . . ?
C48 C49 C50 C51 -67.5(4) . . . . ?
C49 C50 C51 C52 -56.0(4) . . . . ?
C50 C51 C52 C53 99.0(3) . . . . ?
C51 C52 C53 C54 -179.5(3) . . . . ?
C52 C53 C54 C55 -178.1(3) . . . . ?
C53 C54 C55 C56 -90.5(3) . . . . ?
C44 C45 C56 C55 -104.9(4) . . . . ?
N7 C45 C56 C55 69.1(4) . . . . ?
C54 C55 C56 C45 39.9(4) . . . . ?
O1 C57 C58 C64 14.1(6) . . . . ?
C62 C57 C58 C64 -162.7(3) . . . . ?
O1 C57 C58 C63 139.3(4) . . . . ?
C62 C57 C58 C63 -37.5(4) . . . . ?
O1 C57 C58 C59 -116.8(4) . . . . ?
C62 C57 C58 C59 66.4(4) . . . . ?
C57 C58 C59 C60 -72.3(4) . . . . ?
C64 C58 C59 C60 159.7(4) . . . . ?
C63 C58 C59 C60 30.1(4) . . . . ?
C58 C59 C60 C61 3.8(5) . . . . ?
C59 C60 C61 C63 -37.9(4) . . . . ?
C59 C60 C61 C62 70.2(4) . . . . ?
O1 C57 C62 C61 -172.1(4) . . . . ?
C58 C57 C62 C61 4.8(4) . . . . ?
C63 C61 C62 C57 31.2(4) . . . . ?
C60 C61 C62 C57 -77.2(4) . . . . ?
C60 C61 C63 C65 172.1(3) . . . . ?
C62 C61 C63 C65 63.1(4) . . . . ?
C60 C61 C63 C66 -62.2(4) . . . . ?
C62 C61 C63 C66 -171.2(3) . . . . ?
C60 C61 C63 C58 55.8(3) . . . . ?
C62 C61 C63 C58 -53.2(3) . . . . ?
C57 C58 C63 C61 54.4(3) . . . . ?
C64 C58 C63 C61 177.8(3) . . . . ?
C59 C58 C63 C61 -51.2(3) . . . . ?
C57 C58 C63 C65 -63.9(4) . . . . ?
C64 C58 C63 C65 59.5(4) . . . . ?
C59 C58 C63 C65 -169.5(4) . . . . ?
C57 C58 C63 C66 173.4(3) . . . . ?
C64 C58 C63 C66 -63.1(4) . . . . ?
C59 C58 C63 C66 67.8(4) . . . . ?
C57 C58 C64 S1 -104.0(3) . . . . ?
C63 C58 C64 S1 140.8(3) . . . . ?
C59 C58 C64 S1 18.7(4) . . . . ?
C58 C64 S1 O3 170.0(2) . . . . ?
C58 C64 S1 O2 -68.8(3) . . . . ?
C58 C64 S1 O4 50.7(3) . . . . ?
O5 C67 C68 C74 12.6(5) . . . . ?
C72 C67 C68 C74 -166.4(3) . . . . ?
O5 C67 C68 C69 -111.0(4) . . . . ?
C72 C67 C68 C69 70.0(4) . . . . ?
O5 C67 C68 C73 143.9(4) . . . . ?
C72 C67 C68 C73 -35.1(4) . . . . ?
C74 C68 C69 C70 169.5(3) . . . . ?
C67 C68 C69 C70 -71.6(3) . . . . ?
C73 C68 C69 C70 31.5(3) . . . . ?
C68 C69 C70 C71 3.4(4) . . . . ?
C69 C70 C71 C72 70.8(4) . . . . ?
C69 C70 C71 C73 -37.5(4) . . . . ?
O5 C67 C72 C71 -177.7(4) . . . . ?
C68 C67 C72 C71 1.3(4) . . . . ?
C70 C71 C72 C67 -74.1(4) . . . . ?
C73 C71 C72 C67 33.5(4) . . . . ?
C70 C71 C73 C75 172.2(3) . . . . ?
C72 C71 C73 C75 62.8(4) . . . . ?
C70 C71 C73 C76 -65.0(4) . . . . ?
C72 C71 C73 C76 -174.4(3) . . . . ?
C70 C71 C73 C68 55.5(3) . . . . ?
C72 C71 C73 C68 -53.9(3) . . . . ?
C74 C68 C73 C75 55.9(4) . . . . ?
C67 C68 C73 C75 -65.7(4) . . . . ?
C69 C68 C73 C75 -170.4(3) . . . . ?
C74 C68 C73 C76 -68.9(5) . . . . ?
C67 C68 C73 C76 169.6(3) . . . . ?
C69 C68 C73 C76 64.8(4) . . . . ?
C74 C68 C73 C71 173.9(3) . . . . ?
C67 C68 C73 C71 52.4(3) . . . . ?
C69 C68 C73 C71 -52.4(3) . . . . ?
C67 C68 C74 S2 173.9(2) . . . . ?
C69 C68 C74 S2 -71.3(3) . . . . ?
C73 C68 C74 S2 56.8(4) . . . . ?
C68 C74 S2 O6 43.7(3) . . . . ?
C68 C74 S2 O7 -79.3(3) . . . . ?
C68 C74 S2 O8 162.4(3) . . . . ?
O9 C77 C78 C84 24.0(5) . . . . ?
C82 C77 C78 C84 -158.2(3) . . . . ?
O9 C77 C78 C83 150.3(4) . . . . ?
C82 C77 C78 C83 -31.9(3) . . . . ?
O9 C77 C78 C79 -104.7(4) . . . . ?
C82 C77 C78 C79 73.1(3) . . . . ?
C84 C78 C79 C80 163.9(3) . . . . ?
C77 C78 C79 C80 -71.8(3) . . . . ?
C83 C78 C79 C80 32.5(3) . . . . ?
C78 C79 C80 C81 2.8(4) . . . . ?
C79 C80 C81 C82 70.4(4) . . . . ?
C79 C80 C81 C83 -36.9(4) . . . . ?
O9 C77 C82 C81 174.9(4) . . . . ?
C78 C77 C82 C81 -3.0(4) . . . . ?
C80 C81 C82 C77 -70.6(4) . . . . ?
C83 C81 C82 C77 36.7(3) . . . . ?
C84 C78 C83 C85 57.0(4) . . . . ?
C77 C78 C83 C85 -66.2(3) . . . . ?
C79 C78 C83 C85 -170.4(3) . . . . ?
C84 C78 C83 C86 -67.3(4) . . . . ?
C77 C78 C83 C86 169.5(3) . . . . ?
C79 C78 C83 C86 65.3(3) . . . . ?
C84 C78 C83 C81 174.5(3) . . . . ?
C77 C78 C83 C81 51.4(3) . . . . ?
C79 C78 C83 C81 -52.8(3) . . . . ?
C82 C81 C83 C85 63.2(4) . . . . ?
C80 C81 C83 C85 173.4(3) . . . . ?
C82 C81 C83 C86 -172.4(3) . . . . ?
C80 C81 C83 C86 -62.1(4) . . . . ?
C82 C81 C83 C78 -54.7(3) . . . . ?
C80 C81 C83 C78 55.5(3) . . . . ?
C77 C78 C84 S3 -126.8(3) . . . . ?
C83 C78 C84 S3 116.1(3) . . . . ?
C79 C78 C84 S3 -8.3(4) . . . . ?
C78 C84 S3 O11 173.4(2) . . . . ?
C78 C84 S3 O10 -64.0(3) . . . . ?
C78 C84 S3 O12 55.2(3) . . . . ?
O13 C87 C88 C94 20.9(6) . . . . ?
C92 C87 C88 C94 -167.4(4) . . . . ?
O13 C87 C88 C93 156.6(4) . . . . ?
C92 C87 C88 C93 -31.7(4) . . . . ?
O13 C87 C88 C89 -97.0(5) . . . . ?
C92 C87 C88 C89 74.7(4) . . . . ?
C94 C88 C89 C90 170.6(4) . . . . ?
C93 C88 C89 C90 28.8(5) . . . . ?
C87 C88 C89 C90 -69.1(4) . . . . ?
C88 C89 C90 C91 -0.5(5) . . . . ?
C89 C90 C91 C93 -28.3(5) . . . . ?
C89 C90 C91 C92 74.4(5) . . . . ?
O13 C87 C92 C91 165.9(5) . . . . ?
C88 C87 C92 C91 -4.8(5) . . . . ?
C90 C91 C92 C87 -70.0(4) . . . . ?
C93 C91 C92 C87 40.1(4) . . . . ?
C90 C91 C93 C95 168.7(4) . . . . ?
C92 C91 C93 C95 62.0(4) . . . . ?
C90 C91 C93 C88 44.9(5) . . . . ?
C92 C91 C93 C88 -61.8(4) . . . . ?
C90 C91 C93 C96 -64.9(5) . . . . ?
C92 C91 C93 C96 -171.6(4) . . . . ?
C94 C88 C93 C95 61.8(6) . . . . ?
C89 C88 C93 C95 -165.1(4) . . . . ?
C87 C88 C93 C95 -64.6(4) . . . . ?
C94 C88 C93 C91 -177.3(4) . . . . ?
C89 C88 C93 C91 -44.2(4) . . . . ?
C87 C88 C93 C91 56.2(3) . . . . ?
C94 C88 C93 C96 -64.5(5) . . . . ?
C89 C88 C93 C96 68.6(5) . . . . ?
C87 C88 C93 C96 169.1(3) . . . . ?
C93 C88 C94 S4 -41.7(6) . . . . ?
C89 C88 C94 S4 -172.8(3) . . . . ?
C87 C88 C94 S4 76.7(4) . . . . ?
C88 C94 S4 O16 -55.0(4) . . . . ?
C88 C94 S4 O14 68.3(3) . . . . ?
C88 C94 S4 O15 -174.2(3) . . . . ?
