#------------------------------------------------------------------------------
#$Date: 2023-12-01 11:00:31 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287928 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/64/7106439.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_7106439
loop_
_publ_author_name
'Suhan, Natalie D.'
'Allen, Laura'
'Gharib, Mireille T.'
'Viljoen, Elizabeth'
'Vella, Sarah J.'
'Loeb, Stephen J.'
_publ_section_title
;
 Colour coding the co-conformations of a [2]rotaxane flip-switch
;
_journal_coden_ASTM              CHCOFS
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5991
_journal_paper_doi               10.1039/c1cc10948k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C92 H126 F12 N6 O27 S4'
_chemical_formula_weight         2104.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.962(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8446(17)
_cell_length_b                   36.778(4)
_cell_length_c                   20.786(3)
_cell_measurement_reflns_used    788
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.32
_cell_volume                     10506(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-I 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     0.71073
_diffrn_reflns_av_R_equivalents  0.1992
_diffrn_reflns_av_sigmaI/netI    0.1698
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100488
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1325
_refine_ls_number_reflns         18466
_refine_ls_number_restraints     348
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.2350
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0615P)²+34.0025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2715
_reflns_number_gt                7330
_reflns_number_total             18466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10948k.txt
_cod_data_source_block           la4b
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.3351(4) 0.83976(14) 0.4799(3) 0.0290(13) Uani 1 1 d . . .
N2 N 0.1189(4) 0.75473(14) 0.4897(3) 0.0281(13) Uani 1 1 d . . .
N3 N 0.3834(4) 0.74201(15) 0.5514(3) 0.0310(14) Uani 1 1 d . . .
N4 N 0.8371(4) 0.65713(15) 0.5625(3) 0.0331(14) Uani 1 1 d . . .
C1 C -0.3262(8) 1.0288(3) 0.5833(5) 0.095(4) Uani 1 1 d . . .
H1A H -0.3060 1.0543 0.5884 0.143 Uiso 1 1 calc R . .
H1B H -0.2866 1.0139 0.6155 0.143 Uiso 1 1 calc R . .
H1C H -0.3949 1.0266 0.5896 0.143 Uiso 1 1 calc R . .
C2 C -0.2026(6) 1.0165(2) 0.5082(6) 0.102(4) Uani 1 1 d . . .
H2A H -0.1921 1.0088 0.4645 0.153 Uiso 1 1 calc R . .
H2B H -0.1682 1.0000 0.5401 0.153 Uiso 1 1 calc R . .
H2C H -0.1779 1.0413 0.5160 0.153 Uiso 1 1 calc R . .
C3 C -0.3668(7) 1.0403(2) 0.4633(5) 0.083(3) Uani 1 1 d . . .
H3A H -0.3564 1.0318 0.4200 0.125 Uiso 1 1 calc R . .
H3B H -0.3427 1.0653 0.4694 0.125 Uiso 1 1 calc R . .
H3C H -0.4365 1.0397 0.4677 0.125 Uiso 1 1 calc R . .
C4 C -0.3119(6) 1.0157(2) 0.5145(5) 0.062(3) Uani 1 1 d . . .
C5 C -0.3460(5) 0.9754(2) 0.5071(4) 0.051(2) Uani 1 1 d . . .
C6 C -0.3312(6) 0.9504(2) 0.5572(4) 0.055(2) Uani 1 1 d . . .
H6A H -0.3019 0.9583 0.5985 0.066 Uiso 1 1 calc R . .
C7 C -0.3575(6) 0.9143(2) 0.5488(4) 0.051(2) Uani 1 1 d . . .
H7A H -0.3461 0.8981 0.5846 0.061 Uiso 1 1 calc R . .
C8 C -0.3998(5) 0.9013(2) 0.4902(3) 0.0341(18) Uani 1 1 d . . .
C9 C -0.4155(5) 0.9258(2) 0.4403(4) 0.047(2) Uani 1 1 d . . .
H9A H -0.4445 0.9177 0.3990 0.057 Uiso 1 1 calc R . .
C10 C -0.3901(6) 0.9619(2) 0.4488(4) 0.056(2) Uani 1 1 d . . .
H10A H -0.4036 0.9781 0.4133 0.068 Uiso 1 1 calc R . .
C11 C -0.4256(4) 0.86163(18) 0.4794(3) 0.0358(18) Uani 1 1 d . . .
H11A H -0.4633 0.8530 0.5139 0.043 Uiso 1 1 calc R . .
H11B H -0.4665 0.8587 0.4372 0.043 Uiso 1 1 calc R . .
C12 C -0.2842(5) 0.84303(19) 0.4292(3) 0.0353(18) Uani 1 1 d . . .
H12A H -0.3086 0.8576 0.3931 0.042 Uiso 1 1 calc R . .
C13 C -0.1976(5) 0.82543(18) 0.4292(3) 0.0331(17) Uani 1 1 d . . .
H13A H -0.1619 0.8280 0.3932 0.040 Uiso 1 1 calc R . .
C14 C -0.1606(5) 0.80363(17) 0.4814(3) 0.0259(16) Uani 1 1 d . . .
C15 C -0.2169(5) 0.80007(18) 0.5311(4) 0.0364(18) Uani 1 1 d . . .
H15A H -0.1961 0.7846 0.5666 0.044 Uiso 1 1 calc R . .
C16 C -0.3030(5) 0.81878(19) 0.5298(3) 0.0360(18) Uani 1 1 d . . .
H16A H -0.3401 0.8166 0.5652 0.043 Uiso 1 1 calc R . .
C17 C -0.0633(4) 0.78540(18) 0.4840(3) 0.0284(16) Uani 1 1 d . . .
C18 C 0.0015(5) 0.79551(18) 0.4406(3) 0.0301(17) Uani 1 1 d . . .
H18A H -0.0168 0.8134 0.4085 0.036 Uiso 1 1 calc R . .
C19 C 0.0914(5) 0.77959(18) 0.4445(3) 0.0312(17) Uani 1 1 d . . .
H19A H 0.1349 0.7864 0.4146 0.037 Uiso 1 1 calc R . .
C20 C 0.0576(5) 0.74412(18) 0.5318(3) 0.0334(17) Uani 1 1 d . . .
H20A H 0.0779 0.7261 0.5632 0.040 Uiso 1 1 calc R . .
C21 C -0.0340(5) 0.75907(18) 0.5300(3) 0.0310(17) Uani 1 1 d . . .
H21A H -0.0766 0.7514 0.5599 0.037 Uiso 1 1 calc R . .
C22 C 0.2173(4) 0.73870(19) 0.4937(3) 0.0336(18) Uani 1 1 d . . .
H22A H 0.2430 0.7412 0.4515 0.040 Uiso 1 1 calc R . .
H22B H 0.2145 0.7125 0.5042 0.040 Uiso 1 1 calc R . .
C23 C 0.2838(4) 0.75841(18) 0.5464(3) 0.0321(17) Uani 1 1 d . . .
H23A H 0.2871 0.7846 0.5356 0.039 Uiso 1 1 calc R . .
H23B H 0.2575 0.7562 0.5884 0.039 Uiso 1 1 calc R . .
C24 C 0.4426(5) 0.75257(18) 0.5084(3) 0.0306(17) Uani 1 1 d . . .
H24A H 0.4221 0.7702 0.4763 0.037 Uiso 1 1 calc R . .
C25 C 0.5344(5) 0.73714(18) 0.5120(3) 0.0322(17) Uani 1 1 d . . .
H25A H 0.5769 0.7445 0.4819 0.039 Uiso 1 1 calc R . .
C26 C 0.5659(5) 0.71142(17) 0.5580(3) 0.0254(16) Uani 1 1 d . . .
C27 C 0.5015(5) 0.70181(18) 0.6014(3) 0.0324(17) Uani 1 1 d . . .
H27A H 0.5207 0.6844 0.6342 0.039 Uiso 1 1 calc R . .
C28 C 0.4100(5) 0.71714(18) 0.5977(3) 0.0328(17) Uani 1 1 d . . .
H28A H 0.3663 0.7102 0.6274 0.039 Uiso 1 1 calc R . .
C29 C 0.6620(4) 0.69334(17) 0.5601(3) 0.0257(16) Uani 1 1 d . . .
C30 C 0.7188(4) 0.69697(18) 0.5099(3) 0.0292(16) Uani 1 1 d . . .
H30A H 0.6979 0.7124 0.4742 0.035 Uiso 1 1 calc R . .
C31 C 0.8054(5) 0.67842(19) 0.5114(3) 0.0362(18) Uani 1 1 d . . .
H31A H 0.8431 0.6806 0.4764 0.043 Uiso 1 1 calc R . .
C32 C 0.7852(5) 0.65424(19) 0.6125(3) 0.0358(18) Uani 1 1 d . . .
H32A H 0.8091 0.6397 0.6487 0.043 Uiso 1 1 calc R . .
C33 C 0.6985(5) 0.67181(18) 0.6123(3) 0.0347(18) Uani 1 1 d . . .
H33A H 0.6627 0.6693 0.6482 0.042 Uiso 1 1 calc R . .
C34 C 0.9278(5) 0.6347(2) 0.5619(4) 0.0400(19) Uani 1 1 d . . .
H34A H 0.9637 0.6428 0.5261 0.048 Uiso 1 1 calc R . .
H34B H 0.9706 0.6381 0.6032 0.048 Uiso 1 1 calc R . .
C35 C 0.9032(5) 0.5957(2) 0.5534(4) 0.0396(19) Uani 1 1 d . . .
C36 C 0.9214(6) 0.5710(2) 0.6031(4) 0.057(2) Uani 1 1 d . . .
H36A H 0.9529 0.5790 0.6438 0.069 Uiso 1 1 calc R . .
C37 C 0.8955(7) 0.5353(3) 0.5955(6) 0.081(3) Uani 1 1 d . . .
H37A H 0.9085 0.5192 0.6313 0.097 Uiso 1 1 calc R . .
C38 C 0.8507(7) 0.5218(3) 0.5370(8) 0.089(4) Uani 1 1 d . . .
C39 C 0.8315(6) 0.5467(3) 0.4872(6) 0.082(4) Uani 1 1 d . . .
H39A H 0.7995 0.5387 0.4467 0.098 Uiso 1 1 calc R . .
C40 C 0.8572(6) 0.5829(3) 0.4943(4) 0.060(2) Uani 1 1 d . . .
H40A H 0.8434 0.5991 0.4588 0.072 Uiso 1 1 calc R . .
C41 C 0.8185(8) 0.4819(3) 0.5291(7) 0.151(6) Uani 1 1 d DU . .
C42 C 0.8537(15) 0.4601(3) 0.5857(10) 0.357(13) Uani 1 1 d DU . .
H42A H 0.9047 0.4436 0.5748 0.536 Uiso 1 1 calc R . .
H42B H 0.7997 0.4460 0.5994 0.536 Uiso 1 1 calc R . .
H42C H 0.8803 0.4762 0.6211 0.536 Uiso 1 1 calc R . .
C43 C 0.8595(12) 0.4661(4) 0.4745(10) 0.331(13) Uani 1 1 d DU . .
H43A H 0.8497 0.4827 0.4375 0.496 Uiso 1 1 calc R . .
H43B H 0.8271 0.4429 0.4627 0.496 Uiso 1 1 calc R . .
H43C H 0.9293 0.4619 0.4863 0.496 Uiso 1 1 calc R . .
C44 C 0.7136(8) 0.4779(3) 0.5190(7) 0.161(6) Uani 1 1 d DU . .
H44A H 0.6886 0.4871 0.4760 0.242 Uiso 1 1 calc R . .
H44B H 0.6847 0.4916 0.5522 0.242 Uiso 1 1 calc R . .
H44C H 0.6967 0.4521 0.5220 0.242 Uiso 1 1 calc R . .
O1 O 0.3141(3) 0.65407(12) 0.5177(2) 0.0388(12) Uani 1 1 d . . .
O2 O 0.1643(3) 0.67062(12) 0.6022(2) 0.0363(12) Uani 1 1 d . . .
O3 O 0.1803(3) 0.73433(13) 0.6817(2) 0.0418(13) Uani 1 1 d . . .
O4 O 0.1578(3) 0.80652(13) 0.6265(2) 0.0426(13) Uani 1 1 d . . .
O5 O -0.1550(4) 0.86672(15) 0.6311(3) 0.0542(15) Uani 1 1 d . . .
O6 O -0.1303(3) 0.90070(15) 0.5255(3) 0.0536(15) Uani 1 1 d . . .
O7 O 0.1849(3) 0.84231(12) 0.5229(2) 0.0366(12) Uani 1 1 d . . .
O8 O 0.3360(3) 0.82524(12) 0.4398(2) 0.0341(12) Uani 1 1 d . . .
O9 O 0.3225(3) 0.76261(12) 0.3584(2) 0.0354(12) Uani 1 1 d . . .
O10 O 0.3379(3) 0.68953(13) 0.4137(2) 0.0415(13) Uani 1 1 d . . .
O11 O 0.6572(3) 0.63273(14) 0.4108(2) 0.0464(13) Uani 1 1 d . . .
O12 O 0.6343(3) 0.59848(14) 0.5164(2) 0.0489(14) Uani 1 1 d . . .
C45 C 0.2864(5) 0.62935(19) 0.5653(3) 0.0360(18) Uani 1 1 d . . .
H45A H 0.3271 0.6332 0.6073 0.043 Uiso 1 1 calc R . .
H45B H 0.2948 0.6039 0.5514 0.043 Uiso 1 1 calc R . .
C46 C 0.1803(5) 0.63679(19) 0.5721(4) 0.0402(19) Uani 1 1 d . . .
H46A H 0.1425 0.6364 0.5285 0.048 Uiso 1 1 calc R . .
H46B H 0.1554 0.6170 0.5979 0.048 Uiso 1 1 calc R . .
C47 C 0.1852(5) 0.6698(2) 0.6714(4) 0.042(2) Uani 1 1 d . . .
H47A H 0.2564 0.6708 0.6840 0.050 Uiso 1 1 calc R . .
H47B H 0.1607 0.6468 0.6882 0.050 Uiso 1 1 calc R . .
C48 C 0.1381(5) 0.70108(19) 0.6998(4) 0.042(2) Uani 1 1 d . . .
H48A H 0.0676 0.7011 0.6843 0.051 Uiso 1 1 calc R . .
H48B H 0.1461 0.6989 0.7476 0.051 Uiso 1 1 calc R . .
C49 C 0.1346(6) 0.7645(2) 0.7113(4) 0.051(2) Uani 1 1 d . . .
H49A H 0.1437 0.7616 0.7590 0.061 Uiso 1 1 calc R . .
H49B H 0.0639 0.7645 0.6965 0.061 Uiso 1 1 calc R . .
C50 C 0.1771(6) 0.7987(2) 0.6937(4) 0.048(2) Uani 1 1 d . . .
H50A H 0.1509 0.8186 0.7186 0.058 Uiso 1 1 calc R . .
H50B H 0.2484 0.7978 0.7062 0.058 Uiso 1 1 calc R . .
C51 C 0.0872(5) 0.83122(18) 0.6053(3) 0.0326(17) Uani 1 1 d . . .
C52 C 0.0015(5) 0.83613(19) 0.6339(4) 0.0401(19) Uani 1 1 d . . .
H52A H -0.0087 0.8227 0.6715 0.048 Uiso 1 1 calc R . .
C53 C -0.0673(5) 0.8603(2) 0.6075(4) 0.0382(19) Uani 1 1 d . . .
C54 C -0.1721(6) 0.8481(3) 0.6895(4) 0.073(3) Uani 1 1 d . . .
H54A H -0.2359 0.8551 0.7013 0.109 Uiso 1 1 calc R . .
H54B H -0.1214 0.8548 0.7246 0.109 Uiso 1 1 calc R . .
H54C H -0.1706 0.8218 0.6823 0.109 Uiso 1 1 calc R . .
C55 C -0.0556(5) 0.87914(19) 0.5508(4) 0.0382(19) Uani 1 1 d . . .
C56 C -0.1171(6) 0.9222(2) 0.4706(4) 0.053(2) Uani 1 1 d . . .
H56A H -0.1761 0.9364 0.4576 0.080 Uiso 1 1 calc R . .
H56B H -0.1040 0.9063 0.4348 0.080 Uiso 1 1 calc R . .
H56C H -0.0620 0.9387 0.4814 0.080 Uiso 1 1 calc R . .
C57 C 0.0292(5) 0.87377(18) 0.5220(3) 0.0363(18) Uani 1 1 d . . .
H57A H 0.0381 0.8865 0.4834 0.044 Uiso 1 1 calc R . .
C58 C 0.1011(5) 0.84990(19) 0.5492(4) 0.0331(18) Uani 1 1 d . . .
C59 C 0.2157(5) 0.8673(2) 0.4774(4) 0.0405(19) Uani 1 1 d . . .
H59A H 0.2098 0.8925 0.4932 0.049 Uiso 1 1 calc R . .
H59B H 0.1746 0.8649 0.4352 0.049 Uiso 1 1 calc R . .
C60 C 0.3200(5) 0.85899(18) 0.4699(4) 0.0375(18) Uani 1 1 d . . .
H60A H 0.3454 0.8787 0.4441 0.045 Uiso 1 1 calc R . .
H60B H 0.3582 0.8593 0.5133 0.045 Uiso 1 1 calc R . .
C61 C 0.3144(5) 0.8272(2) 0.3709(3) 0.041(2) Uani 1 1 d . . .
H61A H 0.3379 0.8506 0.3551 0.049 Uiso 1 1 calc R . .
H61B H 0.2432 0.8259 0.3585 0.049 Uiso 1 1 calc R . .
C62 C 0.3634(5) 0.79624(18) 0.3411(3) 0.0369(18) Uani 1 1 d . . .
H62A H 0.3552 0.7989 0.2934 0.044 Uiso 1 1 calc R . .
H62B H 0.4340 0.7966 0.3565 0.044 Uiso 1 1 calc R . .
C63 C 0.3697(5) 0.7327(2) 0.3304(4) 0.045(2) Uani 1 1 d . . .
H63A H 0.4393 0.7320 0.3481 0.054 Uiso 1 1 calc R . .
H63B H 0.3652 0.7358 0.2828 0.054 Uiso 1 1 calc R . .
C64 C 0.3208(5) 0.6982(2) 0.3461(3) 0.0385(19) Uani 1 1 d . . .
H64A H 0.2499 0.7005 0.3330 0.046 Uiso 1 1 calc R . .
H64B H 0.3450 0.6781 0.3208 0.046 Uiso 1 1 calc R . .
C65 C 0.4115(5) 0.66567(19) 0.4359(3) 0.0342(18) Uani 1 1 d . . .
C66 C 0.4964(5) 0.66106(19) 0.4073(4) 0.0388(19) Uani 1 1 d . . .
H66A H 0.5044 0.6738 0.3685 0.047 Uiso 1 1 calc R . .
C67 C 0.5692(5) 0.63824(19) 0.4346(4) 0.0364(18) Uani 1 1 d . . .
C68 C 0.6701(5) 0.6510(2) 0.3520(4) 0.056(2) Uani 1 1 d . . .
H68A H 0.7344 0.6452 0.3396 0.084 Uiso 1 1 calc R . .
H68B H 0.6651 0.6773 0.3583 0.084 Uiso 1 1 calc R . .
H68C H 0.6196 0.6431 0.3176 0.084 Uiso 1 1 calc R . .
C69 C 0.5569(5) 0.6194(2) 0.4910(4) 0.0378(19) Uani 1 1 d . . .
C70 C 0.6204(6) 0.5759(2) 0.5703(4) 0.063(3) Uani 1 1 d . . .
H70A H 0.6802 0.5623 0.5838 0.094 Uiso 1 1 calc R . .
H70B H 0.5670 0.5589 0.5578 0.094 Uiso 1 1 calc R . .
H70C H 0.6044 0.5911 0.6063 0.094 Uiso 1 1 calc R . .
C71 C 0.4717(5) 0.62376(19) 0.5200(3) 0.0344(18) Uani 1 1 d . . .
H71A H 0.4634 0.6111 0.5588 0.041 Uiso 1 1 calc R . .
C72 C 0.4001(5) 0.64656(19) 0.4918(3) 0.0331(17) Uani 1 1 d . . .
S1 S 1.00376(13) 0.63064(5) 0.79492(9) 0.0397(5) Uani 1 1 d . . .
O13 O 0.9225(4) 0.62574(15) 0.8304(3) 0.0611(16) Uani 1 1 d . . .
O14 O 1.0754(4) 0.65568(14) 0.8252(3) 0.0579(15) Uani 1 1 d . . .
O15 O 0.9775(4) 0.63575(14) 0.7272(2) 0.0488(14) Uani 1 1 d . . .
C73 C 1.0652(7) 0.5871(2) 0.8016(5) 0.056(2) Uani 1 1 d . . .
F1 F 1.1462(4) 0.58837(17) 0.7745(3) 0.116(2) Uani 1 1 d . . .
F2 F 1.0887(4) 0.57755(14) 0.8635(3) 0.0944(19) Uani 1 1 d . . .
F3 F 1.0107(4) 0.56086(13) 0.7741(3) 0.0866(18) Uani 1 1 d . . .
S2 S 0.49584(13) 0.62974(5) 0.74854(9) 0.0399(5) Uani 1 1 d . . .
O16 O 0.5775(4) 0.62369(15) 0.7119(3) 0.0621(16) Uani 1 1 d . . .
O17 O 0.5215(4) 0.63573(15) 0.8174(2) 0.0545(15) Uani 1 1 d . . .
O18 O 0.4248(4) 0.65471(13) 0.7176(2) 0.0507(14) Uani 1 1 d . . .
C74 C 0.4353(7) 0.5861(2) 0.7449(5) 0.062(3) Uani 1 1 d . . .
F4 F 0.3537(4) 0.58787(16) 0.7728(3) 0.110(2) Uani 1 1 d . . .
F5 F 0.4088(4) 0.57626(14) 0.6836(3) 0.0899(18) Uani 1 1 d . . .
F6 F 0.4883(5) 0.56027(14) 0.7723(3) 0.098(2) Uani 1 1 d . . .
S3 S 0.00513(14) 0.68437(6) 0.37800(11) 0.0474(6) Uani 1 1 d . . .
O19 O -0.0919(5) 0.68306(19) 0.3486(4) 0.108(3) Uani 1 1 d . . .
O20 O 0.0135(5) 0.68285(16) 0.4483(3) 0.081(2) Uani 1 1 d . . .
O21 O 0.0681(4) 0.71047(14) 0.3539(3) 0.0605(16) Uani 1 1 d . . .
C75 C 0.0548(7) 0.6413(2) 0.3593(4) 0.056(2) Uani 1 1 d . . .
F7 F 0.0041(5) 0.61379(14) 0.3762(3) 0.107(2) Uani 1 1 d . . .
F8 F 0.1461(4) 0.63717(15) 0.3840(3) 0.101(2) Uani 1 1 d . . .
F9 F 0.0577(5) 0.63696(16) 0.2958(3) 0.102(2) Uani 1 1 d . . .
S4 S -0.50619(15) 0.81707(6) 0.66104(11) 0.0533(6) Uani 1 1 d . . .
O22 O -0.4080(4) 0.8210(2) 0.6858(4) 0.113(3) Uani 1 1 d . . .
O23 O -0.5633(5) 0.79034(17) 0.6887(3) 0.087(2) Uani 1 1 d . . .
O24 O -0.5221(5) 0.81554(17) 0.5916(3) 0.084(2) Uani 1 1 d . . .
C76 C -0.5611(7) 0.8601(3) 0.6782(5) 0.066(3) Uani 1 1 d . . .
F10 F -0.5199(6) 0.88710(16) 0.6515(4) 0.137(3) Uani 1 1 d . . .
F11 F -0.6536(4) 0.86081(16) 0.6554(3) 0.106(2) Uani 1 1 d . . .
F12 F -0.5570(5) 0.86660(18) 0.7398(3) 0.117(2) Uani 1 1 d . . .
O25 O 0.6866(10) 0.5273(3) 0.3205(7) 0.214(5) Uani 1 1 d DU . .
C77 C 0.8228(18) 0.5005(6) 0.2802(13) 0.353(16) Uani 1 1 d DU . .
H77A H 0.8639 0.5006 0.2450 0.529 Uiso 1 1 calc R . .
H77B H 0.7884 0.4773 0.2805 0.529 Uiso 1 1 calc R . .
H77C H 0.8635 0.5039 0.3218 0.529 Uiso 1 1 calc R . .
C78 C 0.802(2) 0.5649(5) 0.2734(13) 0.368(16) Uani 1 1 d DU . .
H78A H 0.8418 0.5667 0.2376 0.551 Uiso 1 1 calc R . .
H78B H 0.8440 0.5670 0.3148 0.551 Uiso 1 1 calc R . .
H78C H 0.7539 0.5846 0.2699 0.551 Uiso 1 1 calc R . .
C79 C 0.7524(15) 0.5300(5) 0.2704(10) 0.238(8) Uani 1 1 d DU . .
H79A H 0.7138 0.5272 0.2268 0.285 Uiso 1 1 calc R . .
C80 C 0.5929(12) 0.5458(5) 0.3156(9) 0.210(8) Uani 1 1 d DU . .
H80A H 0.6065 0.5725 0.3138 0.252 Uiso 1 1 calc R . .
C81 C 0.5414(14) 0.5391(6) 0.3771(10) 0.264(11) Uani 1 1 d DU . .
H81A H 0.5808 0.5495 0.4151 0.397 Uiso 1 1 calc R . .
H81B H 0.5337 0.5129 0.3834 0.397 Uiso 1 1 calc R . .
H81C H 0.4772 0.5508 0.3716 0.397 Uiso 1 1 calc R . .
C82 C 0.5349(18) 0.5352(6) 0.2489(10) 0.321(12) Uani 1 1 d DU . .
H82A H 0.4729 0.5484 0.2431 0.481 Uiso 1 1 calc R . .
H82B H 0.5223 0.5090 0.2480 0.481 Uiso 1 1 calc R . .
H82C H 0.5731 0.5416 0.2138 0.481 Uiso 1 1 calc R . .
N1A N 0.6508(5) 0.75738(19) 0.3819(4) 0.062(2) Uiso 1 1 d . . .
C1A C 0.6338(5) 0.7620(2) 0.3289(4) 0.043(2) Uani 1 1 d . . .
C2A C 0.6104(7) 0.7688(3) 0.2588(4) 0.071(3) Uani 1 1 d . . .
H2AA H 0.5419 0.7758 0.2494 0.106 Uiso 1 1 calc R . .
H2AB H 0.6222 0.7466 0.2348 0.106 Uiso 1 1 calc R . .
H2AC H 0.6517 0.7884 0.2457 0.106 Uiso 1 1 calc R . .
N2A N 0.8501(5) 0.74023(19) 0.6597(4) 0.058(2) Uiso 1 1 d . . .
C3A C 0.8685(5) 0.7366(2) 0.7144(4) 0.047(2) Uani 1 1 d . . .
C4A C 0.8903(6) 0.7306(2) 0.7824(4) 0.061(2) Uani 1 1 d . . .
H4AA H 0.8521 0.7100 0.7953 0.091 Uiso 1 1 calc R . .
H4AB H 0.8741 0.7524 0.8059 0.091 Uiso 1 1 calc R . .
H4AC H 0.9598 0.7252 0.7928 0.091 Uiso 1 1 calc R . .
O1W O 0.7487(4) 0.65516(15) 0.7712(3) 0.0667(16) Uani 1 1 d . . .
H1WA H 0.8030 0.6466 0.7880 0.100 Uiso 1 1 d R . .
H1WB H 0.6957 0.6458 0.7539 0.100 Uiso 1 1 d R . .
O26A O 0.1855(16) 0.5103(6) 0.1792(10) 0.181(7) Uani 0.50 1 d PDU A -1
C83A C 0.233(3) 0.4506(6) 0.1940(15) 0.141(10) Uani 0.50 1 d PDU A -1
H83A H 0.2551 0.4314 0.2249 0.212 Uiso 0.50 1 calc PR A -1
H83B H 0.2804 0.4540 0.1633 0.212 Uiso 0.50 1 calc PR A -1
H83C H 0.1699 0.4435 0.1702 0.212 Uiso 0.50 1 calc PR A -1
C84A C 0.296(3) 0.4919(11) 0.2825(14) 0.207(13) Uani 0.50 1 d PDU A -1
H84A H 0.3029 0.4709 0.3116 0.310 Uiso 0.50 1 calc PR A -1
H84B H 0.2765 0.5132 0.3063 0.310 Uiso 0.50 1 calc PR A -1
H84C H 0.3577 0.4968 0.2659 0.310 Uiso 0.50 1 calc PR A -1
C85A C 0.221(2) 0.4843(7) 0.2286(13) 0.151(9) Uani 0.50 1 d PDU A -1
H85A H 0.1625 0.4794 0.2509 0.181 Uiso 0.50 1 calc PR A -1
C86A C 0.1092(19) 0.5365(7) 0.184(2) 0.187(9) Uani 0.50 1 d PDU A -1
H86A H 0.0930 0.5366 0.2300 0.224 Uiso 0.50 1 calc PR A -1
C87A C 0.014(2) 0.5285(8) 0.1373(16) 0.184(12) Uani 0.50 1 d PDU A -1
H87A H -0.0066 0.5034 0.1434 0.276 Uiso 0.50 1 calc PR A -1
H87B H 0.0272 0.5318 0.0923 0.276 Uiso 0.50 1 calc PR A -1
H87C H -0.0374 0.5452 0.1466 0.276 Uiso 0.50 1 calc PR A -1
C88A C 0.157(3) 0.5740(8) 0.170(2) 0.215(15) Uani 0.50 1 d PDU A -1
H88A H 0.2208 0.5760 0.1954 0.322 Uiso 0.50 1 calc PR A -1
H88B H 0.1150 0.5939 0.1818 0.322 Uiso 0.50 1 calc PR A -1
H88C H 0.1638 0.5756 0.1237 0.322 Uiso 0.50 1 calc PR A -1
O26B O 0.1680(18) 0.5108(6) 0.2324(12) 0.204(8) Uani 0.50 1 d PDU B -2
C83B C 0.249(3) 0.4543(8) 0.244(2) 0.219(16) Uani 0.50 1 d PDU B -2
H83D H 0.3132 0.4429 0.2437 0.328 Uiso 0.50 1 calc PR B -2
H83E H 0.1997 0.4393 0.2185 0.328 Uiso 0.50 1 calc PR B -2
H83F H 0.2338 0.4563 0.2885 0.328 Uiso 0.50 1 calc PR B -2
C84B C 0.337(2) 0.5125(10) 0.226(2) 0.278(18) Uani 0.50 1 d PDU B -2
H84D H 0.3946 0.4976 0.2217 0.417 Uiso 0.50 1 calc PR B -2
H84E H 0.3425 0.5231 0.2694 0.417 Uiso 0.50 1 calc PR B -2
H84F H 0.3328 0.5320 0.1935 0.417 Uiso 0.50 1 calc PR B -2
C85B C 0.250(2) 0.4900(8) 0.2154(18) 0.183(10) Uani 0.50 1 d PDU B -2
H85B H 0.2377 0.4862 0.1675 0.219 Uiso 0.50 1 calc PR B -2
C86B C 0.125(2) 0.5397(8) 0.190(2) 0.207(10) Uani 0.50 1 d PDU B -2
H86B H 0.1239 0.5327 0.1438 0.249 Uiso 0.50 1 calc PR B -2
C87B C 0.018(2) 0.5465(10) 0.207(2) 0.252(16) Uani 0.50 1 d PDU B -2
H87D H -0.0140 0.5232 0.2128 0.378 Uiso 0.50 1 calc PR B -2
H87E H -0.0194 0.5597 0.1708 0.378 Uiso 0.50 1 calc PR B -2
H87F H 0.0197 0.5610 0.2465 0.378 Uiso 0.50 1 calc PR B -2
C88B C 0.196(3) 0.5726(10) 0.207(3) 0.28(2) Uani 0.50 1 d PDU B -2
H88D H 0.2625 0.5635 0.2172 0.413 Uiso 0.50 1 calc PR B -2
H88E H 0.1770 0.5855 0.2451 0.413 Uiso 0.50 1 calc PR B -2
H88F H 0.1923 0.5892 0.1703 0.413 Uiso 0.50 1 calc PR B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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
C16 N1 C12 120.6(6) . . ?
C16 N1 C11 121.5(6) . . ?
C12 N1 C11 117.9(6) . . ?
C19 N2 C20 120.5(6) . . ?
C19 N2 C22 119.7(6) . . ?
C20 N2 C22 119.8(6) . . ?
C24 N3 C28 122.5(6) . . ?
C24 N3 C23 118.0(6) . . ?
C28 N3 C23 119.5(5) . . ?
C32 N4 C31 120.3(6) . . ?
C32 N4 C34 119.4(6) . . ?
C31 N4 C34 120.3(6) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C3 C4 C2 109.9(8) . . ?
C3 C4 C1 110.5(7) . . ?
C2 C4 C1 108.1(8) . . ?
C3 C4 C5 112.1(7) . . ?
C2 C4 C5 107.5(7) . . ?
C1 C4 C5 108.6(8) . . ?
C10 C5 C6 115.5(8) . . ?
C10 C5 C4 121.6(8) . . ?
C6 C5 C4 122.8(8) . . ?
C7 C6 C5 122.0(8) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C8 C7 C6 121.7(8) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C9 C8 C7 116.9(7) . . ?
C9 C8 C11 120.6(7) . . ?
C7 C8 C11 122.5(7) . . ?
C8 C9 C10 121.4(8) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C5 C10 C9 122.4(8) . . ?
C5 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
N1 C11 C8 109.6(5) . . ?
N1 C11 H11A 109.7 . . ?
C8 C11 H11A 109.7 . . ?
N1 C11 H11B 109.7 . . ?
C8 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N1 C12 C13 120.2(6) . . ?
N1 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 120.9(6) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C15 C14 C13 116.8(6) . . ?
C15 C14 C17 121.3(6) . . ?
C13 C14 C17 121.9(6) . . ?
C16 C15 C14 120.6(7) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
N1 C16 C15 120.9(7) . . ?
N1 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C21 C17 C18 118.3(6) . . ?
C21 C17 C14 121.5(6) . . ?
C18 C17 C14 120.1(6) . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
N2 C19 C18 120.9(6) . . ?
N2 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
N2 C20 C21 121.1(6) . . ?
N2 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C20 C21 C17 119.2(6) . . ?
C20 C21 H21A 120.4 . . ?
C17 C21 H21A 120.4 . . ?
N2 C22 C23 108.8(5) . . ?
N2 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
N2 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N3 C23 C22 109.2(5) . . ?
N3 C23 H23A 109.8 . . ?
C22 C23 H23A 109.8 . . ?
N3 C23 H23B 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
N3 C24 C25 118.5(6) . . ?
N3 C24 H24A 120.8 . . ?
C25 C24 H24A 120.8 . . ?
C26 C25 C24 122.0(6) . . ?
C26 C25 H25A 119.0 . . ?
C24 C25 H25A 119.0 . . ?
C25 C26 C27 116.8(6) . . ?
C25 C26 C29 122.4(6) . . ?
C27 C26 C29 120.7(6) . . ?
C28 C27 C26 121.1(6) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
N3 C28 C27 119.1(6) . . ?
N3 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C30 C29 C33 117.2(6) . . ?
C30 C29 C26 121.6(6) . . ?
C33 C29 C26 121.3(6) . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
N4 C31 C30 120.3(6) . . ?
N4 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
N4 C32 C33 121.0(7) . . ?
N4 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C32 C33 C29 120.7(7) . . ?
C32 C33 H33A 119.6 . . ?
C29 C33 H33A 119.6 . . ?
C35 C34 N4 110.6(5) . . ?
C35 C34 H34A 109.5 . . ?
N4 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C40 117.3(8) . . ?
C36 C35 C34 122.1(7) . . ?
C40 C35 C34 120.6(8) . . ?
C37 C36 C35 121.8(9) . . ?
C37 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
C36 C37 C38 121.8(10) . . ?
C36 C37 H37A 119.1 . . ?
C38 C37 H37A 119.1 . . ?
C39 C38 C37 116.4(10) . . ?
C39 C38 C41 121.7(12) . . ?
C37 C38 C41 121.8(13) . . ?
C40 C39 C38 122.3(10) . . ?
C40 C39 H39A 118.9 . . ?
C38 C39 H39A 118.9 . . ?
C39 C40 C35 120.4(9) . . ?
C39 C40 H40A 119.8 . . ?
C35 C40 H40A 119.8 . . ?
C43 C41 C44 109.0(9) . . ?
C43 C41 C42 106.7(9) . . ?
C44 C41 C42 106.9(10) . . ?
C43 C41 C38 109.3(11) . . ?
C44 C41 C38 112.7(9) . . ?
C42 C41 C38 111.9(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C72 O1 C45 117.1(5) . . ?
C46 O2 C47 113.6(5) . . ?
C48 O3 C49 109.3(5) . . ?
C51 O4 C50 119.6(6) . . ?
C53 O5 C54 117.3(6) . . ?
C55 O6 C56 118.1(6) . . ?
C58 O7 C59 118.0(5) . . ?
C60 O8 C61 111.8(5) . . ?
C62 O9 C63 110.4(5) . . ?
C65 O10 C64 119.8(5) . . ?
C67 O11 C68 116.4(6) . . ?
C69 O12 C70 117.1(6) . . ?
O1 C45 C46 107.1(5) . . ?
O1 C45 H45A 110.3 . . ?
C46 C45 H45A 110.3 . . ?
O1 C45 H45B 110.3 . . ?
C46 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
O2 C46 C45 113.7(6) . . ?
O2 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
O2 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
O2 C47 C48 109.8(6) . . ?
O2 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
O2 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
O3 C48 C47 110.4(6) . . ?
O3 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
O3 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
O3 C49 C50 110.2(6) . . ?
O3 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
O3 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
O4 C50 C49 112.9(6) . . ?
O4 C50 H50A 109.0 . . ?
C49 C50 H50A 109.0 . . ?
O4 C50 H50B 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
O4 C51 C58 115.7(6) . . ?
O4 C51 C52 123.9(7) . . ?
C58 C51 C52 120.2(7) . . ?
C53 C52 C51 119.9(7) . . ?
C53 C52 H52A 120.1 . . ?
C51 C52 H52A 120.1 . . ?
C52 C53 O5 124.6(7) . . ?
C52 C53 C55 121.0(7) . . ?
O5 C53 C55 114.3(6) . . ?
O5 C54 H54A 109.5 . . ?
O5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O6 C55 C57 123.8(7) . . ?
O6 C55 C53 117.2(6) . . ?
C57 C55 C53 118.9(7) . . ?
O6 C56 H56A 109.5 . . ?
O6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 C58 120.7(7) . . ?
C55 C57 H57A 119.7 . . ?
C58 C57 H57A 119.7 . . ?
O7 C58 C51 116.5(6) . . ?
O7 C58 C57 124.2(7) . . ?
C51 C58 C57 119.3(6) . . ?
O7 C59 C60 107.8(6) . . ?
O7 C59 H59A 110.1 . . ?
C60 C59 H59A 110.1 . . ?
O7 C59 H59B 110.1 . . ?
C60 C59 H59B 110.1 . . ?
H59A C59 H59B 108.5 . . ?
O8 C60 C59 115.3(6) . . ?
O8 C60 H60A 108.4 . . ?
C59 C60 H60A 108.4 . . ?
O8 C60 H60B 108.4 . . ?
C59 C60 H60B 108.4 . . ?
H60A C60 H60B 107.5 . . ?
O8 C61 C62 108.9(6) . . ?
O8 C61 H61A 109.9 . . ?
C62 C61 H61A 109.9 . . ?
O8 C61 H61B 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
O9 C62 C61 110.1(5) . . ?
O9 C62 H62A 109.6 . . ?
C61 C62 H62A 109.6 . . ?
O9 C62 H62B 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.2 . . ?
O9 C63 C64 108.7(6) . . ?
O9 C63 H63A 109.9 . . ?
C64 C63 H63A 109.9 . . ?
O9 C63 H63B 109.9 . . ?
C64 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
O10 C64 C63 112.3(6) . . ?
O10 C64 H64A 109.2 . . ?
C63 C64 H64A 109.2 . . ?
O10 C64 H64B 109.2 . . ?
C63 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
O10 C65 C72 116.6(6) . . ?
O10 C65 C66 124.2(7) . . ?
C72 C65 C66 119.1(7) . . ?
C67 C66 C65 120.7(7) . . ?
C67 C66 H66A 119.6 . . ?
C65 C66 H66A 119.6 . . ?
C66 C67 O11 125.0(7) . . ?
C66 C67 C69 119.5(6) . . ?
O11 C67 C69 115.5(6) . . ?
O11 C68 H68A 109.5 . . ?
O11 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O11 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O12 C69 C67 115.8(6) . . ?
O12 C69 C71 124.0(7) . . ?
C67 C69 C71 120.1(7) . . ?
O12 C70 H70A 109.5 . . ?
O12 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O12 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C69 119.3(7) . . ?
C72 C71 H71A 120.4 . . ?
C69 C71 H71A 120.4 . . ?
C71 C72 C65 121.2(6) . . ?
C71 C72 O1 124.2(6) . . ?
C65 C72 O1 114.5(6) . . ?
O15 S1 O13 113.9(3) . . ?
O15 S1 O14 115.3(3) . . ?
O13 S1 O14 113.5(3) . . ?
O15 S1 C73 104.7(4) . . ?
O13 S1 C73 103.9(4) . . ?
O14 S1 C73 103.9(4) . . ?
F3 C73 F1 108.3(8) . . ?
F3 C73 F2 106.7(7) . . ?
F1 C73 F2 107.5(8) . . ?
F3 C73 S1 112.1(6) . . ?
F1 C73 S1 110.6(6) . . ?
F2 C73 S1 111.3(6) . . ?
O18 S2 O17 114.6(3) . . ?
O18 S2 O16 113.4(3) . . ?
O17 S2 O16 115.3(3) . . ?
O18 S2 C74 105.0(4) . . ?
O17 S2 C74 103.5(4) . . ?
O16 S2 C74 103.2(4) . . ?
F6 C74 F5 107.2(8) . . ?
F6 C74 F4 108.1(9) . . ?
F5 C74 F4 106.2(8) . . ?
F6 C74 S2 113.6(7) . . ?
F5 C74 S2 110.7(7) . . ?
F4 C74 S2 110.6(7) . . ?
O19 S3 O21 117.5(4) . . ?
O19 S3 O20 113.0(5) . . ?
O21 S3 O20 113.7(4) . . ?
O19 S3 C75 104.3(4) . . ?
O21 S3 C75 104.6(4) . . ?
O20 S3 C75 101.5(4) . . ?
F7 C75 F8 109.3(8) . . ?
F7 C75 F9 104.8(7) . . ?
F8 C75 F9 103.3(7) . . ?
F7 C75 S3 113.3(6) . . ?
F8 C75 S3 113.1(6) . . ?
F9 C75 S3 112.2(6) . . ?
O22 S4 O23 119.0(5) . . ?
O22 S4 O24 113.4(4) . . ?
O23 S4 O24 110.7(4) . . ?
O22 S4 C76 104.4(5) . . ?
O23 S4 C76 104.9(4) . . ?
O24 S4 C76 102.5(4) . . ?
F12 C76 F10 108.1(8) . . ?
F12 C76 F11 106.1(8) . . ?
F10 C76 F11 106.8(9) . . ?
F12 C76 S4 112.8(7) . . ?
F10 C76 S4 111.5(7) . . ?
F11 C76 S4 111.2(7) . . ?
C80 O25 C79 122.8(15) . . ?
C79 C77 H77A 109.5 . . ?
C79 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C79 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 C78 110(2) . . ?
C77 C79 O25 108.2(17) . . ?
C78 C79 O25 111.1(16) . . ?
C77 C79 H79A 109.1 . . ?
C78 C79 H79A 109.1 . . ?
O25 C79 H79A 109.1 . . ?
O25 C80 C81 111.1(16) . . ?
O25 C80 C82 107.6(15) . . ?
C81 C80 C82 116.8(18) . . ?
O25 C80 H80A 107.0 . . ?
C81 C80 H80A 107.0 . . ?
C82 C80 H80A 107.0 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N1A C1A C2A 179.0(10) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N2A C3A C4A 177.8(9) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
H1WA O1W H1WB 134.3 . . ?
C86A O26A C85A 125(2) . . ?
C85A C83A H83A 109.5 . . ?
C85A C83A H83B 109.5 . . ?
H83A C83A H83B 109.5 . . ?
C85A C83A H83C 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C85A C84A H84A 109.5 . . ?
C85A C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
C85A C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C83A C85A C84A 116(2) . . ?
C83A C85A O26A 105.1(19) . . ?
C84A C85A O26A 125(2) . . ?
C83A C85A H85A 102.6 . . ?
C84A C85A H85A 102.6 . . ?
O26A C85A H85A 102.6 . . ?
O26A C86A C87A 113(2) . . ?
O26A C86A C88A 104(2) . . ?
C87A C86A C88A 113(2) . . ?
O26A C86A H86A 108.9 . . ?
C87A C86A H86A 108.9 . . ?
C88A C86A H86A 108.9 . . ?
C86A C87A H87A 109.5 . . ?
C86A C87A H87B 109.5 . . ?
H87A C87A H87B 109.5 . . ?
C86A C87A H87C 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
C86A C88A H88A 109.5 . . ?
C86A C88A H88B 109.5 . . ?
H88A C88A H88B 109.5 . . ?
C86A C88A H88C 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C86B O26B C85B 121(2) . . ?
C85B C83B H83D 109.5 . . ?
C85B C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C85B C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
C85B C84B H84D 109.5 . . ?
C85B C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C85B C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C83B C85B C84B 120(3) . . ?
C83B C85B O26B 109(2) . . ?
C84B C85B O26B 109(2) . . ?
C83B C85B H85B 105.7 . . ?
C84B C85B H85B 105.7 . . ?
O26B C85B H85B 105.7 . . ?
O26B C86B C88B 103(2) . . ?
O26B C86B C87B 108(2) . . ?
C88B C86B C87B 114(3) . . ?
O26B C86B H86B 110.3 . . ?
C88B C86B H86B 110.3 . . ?
C87B C86B H86B 110.3 . . ?
C86B C87B H87D 109.5 . . ?
C86B C87B H87E 109.5 . . ?
H87D C87B H87E 109.5 . . ?
C86B C87B H87F 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
C86B C88B H88D 109.5 . . ?
C86B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C86B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
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 C16 1.326(8) . ?
N1 C12 1.343(8) . ?
N1 C11 1.488(8) . ?
N2 C19 1.333(8) . ?
N2 C20 1.348(8) . ?
N2 C22 1.478(7) . ?
N3 C24 1.340(8) . ?
N3 C28 1.346(8) . ?
N3 C23 1.498(8) . ?
N4 C32 1.337(8) . ?
N4 C31 1.348(8) . ?
N4 C34 1.505(8) . ?
C1 C4 1.544(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.535(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.529(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.557(11) . ?
C5 C10 1.381(10) . ?
C5 C6 1.384(11) . ?
C6 C7 1.381(11) . ?
C6 H6A 0.9500 . ?
C7 C8 1.373(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.371(9) . ?
C8 C11 1.511(9) . ?
C9 C10 1.381(10) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.362(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.396(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.374(9) . ?
C14 C17 1.500(9) . ?
C15 C16 1.374(9) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C21 1.387(9) . ?
C17 C18 1.397(9) . ?
C18 C19 1.369(8) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(9) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.525(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.385(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.377(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.389(9) . ?
C26 C29 1.483(9) . ?
C27 C28 1.380(9) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(8) . ?
C29 C33 1.388(9) . ?
C30 C31 1.377(9) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.362(9) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.477(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.376(10) . ?
C35 C40 1.395(10) . ?
C36 C37 1.366(12) . ?
C36 H36A 0.9500 . ?
C37 C38 1.388(14) . ?
C37 H37A 0.9500 . ?
C38 C39 1.384(15) . ?
C38 C41 1.538(14) . ?
C39 C40 1.379(13) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C43 1.451(12) . ?
C41 C44 1.449(12) . ?
C41 C42 1.457(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1 C72 1.393(7) . ?
O1 C45 1.431(8) . ?
O2 C46 1.422(8) . ?
O2 C47 1.432(8) . ?
O3 C48 1.425(8) . ?
O3 C49 1.449(8) . ?
O4 C51 1.368(8) . ?
O4 C50 1.421(8) . ?
O5 C53 1.385(8) . ?
O5 C54 1.437(9) . ?
O6 C55 1.358(8) . ?
O6 C56 1.417(8) . ?
O7 C58 1.371(7) . ?
O7 C59 1.420(8) . ?
O8 C60 1.420(7) . ?
O8 C61 1.428(8) . ?
O9 C62 1.424(8) . ?
O9 C63 1.437(8) . ?
O10 C65 1.381(8) . ?
O10 C64 1.433(7) . ?
O11 C67 1.384(8) . ?
O11 C68 1.426(8) . ?
O12 C69 1.371(8) . ?
O12 C70 1.427(9) . ?
C45 C46 1.517(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.480(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.453(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C58 1.386(9) . ?
C51 C52 1.401(9) . ?
C52 C53 1.368(9) . ?
C52 H52A 0.9500 . ?
C53 C55 1.394(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.395(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.395(9) . ?
C57 H57A 0.9500 . ?
C59 C60 1.504(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.498(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.494(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C72 1.384(9) . ?
C65 C66 1.390(9) . ?
C66 C67 1.380(9) . ?
C66 H66A 0.9500 . ?
C67 C69 1.390(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.398(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.374(9) . ?
C71 H71A 0.9500 . ?
S1 O15 1.423(5) . ?
S1 O13 1.430(5) . ?
S1 O14 1.441(5) . ?
S1 C73 1.812(9) . ?
C73 F3 1.312(9) . ?
C73 F1 1.316(9) . ?
C73 F2 1.334(9) . ?
S2 O18 1.439(5) . ?
S2 O17 1.449(5) . ?
S2 O16 1.455(5) . ?
S2 C74 1.807(9) . ?
C74 F6 1.290(10) . ?
C74 F5 1.334(9) . ?
C74 F4 1.333(10) . ?
S3 O19 1.407(6) . ?
S3 O21 1.427(5) . ?
S3 O20 1.454(6) . ?
S3 C75 1.789(9) . ?
C75 F7 1.302(9) . ?
C75 F8 1.314(9) . ?
C75 F9 1.335(9) . ?
S4 O22 1.402(6) . ?
S4 O23 1.425(6) . ?
S4 O24 1.435(6) . ?
S4 C76 1.809(10) . ?
C76 F12 1.297(10) . ?
C76 F10 1.304(10) . ?
C76 F11 1.311(10) . ?
O25 C80 1.458(12) . ?
O25 C79 1.467(12) . ?
C77 C79 1.455(17) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.455(16) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 1.0000 . ?
C80 C81 1.558(16) . ?
C80 C82 1.565(16) . ?
C80 H80A 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
N1A C1A 1.113(9) . ?
C1A C2A 1.473(10) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
N2A C3A 1.142(9) . ?
C3A C4A 1.426(10) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8504 . ?
O26A C86A 1.444(17) . ?
O26A C85A 1.447(16) . ?
C83A C85A 1.453(17) . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C84A C85A 1.453(17) . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C85A H85A 1.0000 . ?
C86A C87A 1.57(2) . ?
C86A C88A 1.573(19) . ?
C86A H86A 1.0000 . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 0.9800 . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
O26B C86B 1.458(17) . ?
O26B C85B 1.450(17) . ?
C83B C85B 1.442(17) . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C84B C85B 1.454(18) . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C85B H85B 1.0000 . ?
C86B C88B 1.57(2) . ?
C86B C87B 1.58(2) . ?
C86B H86B 1.0000 . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
