#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:12:44 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/42/7134247.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_7134247
loop_
_publ_author_name
'Li, Shu-Hui'
'Cao, Li-Hui'
'Zhang, Wenmin'
'Bai, Xiang-Tian'
'Chen, Xu-Yong'
_publ_section_title
;
 Multi-hydrophilic groups synergistic assembly ionic HOFs with
 multiple-water clusters and superprotonic single-crystal conductivity.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4034
_journal_page_last               4037
_journal_paper_doi               10.1039/d4cc06654e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '4(C10 H6 O8 S2), 2(C29 H32 N8), 39(H2 O)'
_chemical_formula_sum            'C98 H166 N16 O71 S8'
_chemical_formula_weight         2960.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-10-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-11-29 deposited with the CCDC.	2025-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                102.8797(19)
_cell_angle_beta                 95.113(2)
_cell_angle_gamma                95.376(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8167(5)
_cell_length_b                   16.0738(6)
_cell_length_c                   32.1757(12)
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.743
_cell_measurement_theta_min      2.836
_cell_volume                     6890.7(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            97888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.812
_diffrn_reflns_theta_min         2.836
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1335 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.1044.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1898
_refine_ls_number_reflns         28158
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1609P)²+0.3473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21340
_reflns_number_total             28158
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06654e2.cif
_cod_data_source_block           cu_0821_9_0m
_cod_depositor_comments
'Adding full bibliography for 7134247--7134248.cif.'
_cod_database_code               7134247
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.816
_shelx_estimated_absorpt_t_min   0.770
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
O54A \\sim O54: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O49A \\sim O49: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O67 \\sim O68 \\sim O68B \\sim O68A \\sim O67A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O65 \\sim O63 \\sim O63A \\sim O65B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O40A \\sim O40: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O45: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O34A \\sim O34: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O5A \\sim O50: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O37A \\sim O37: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O71 \\sim O71A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O41 \\sim O41A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O62 \\sim O62A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O67) \\sim Ueq, Uanis(O68) \\sim Ueq, Uanis(O68B) \\sim Ueq, Uanis(O68A)
\\sim Ueq, Uanis(O67A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O40) \\sim Ueq, Uanis(O40A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O34) \\sim Ueq, Uanis(O34A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O37) \\sim Ueq, Uanis(O37A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O71A) \\sim Ueq, Uanis(O71) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O41A) \\sim Ueq, Uanis(O41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O62A) \\sim Ueq, Uanis(O62) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O65) \\sim Ueq, Uanis(O65B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 1*[Sof(O67)+Sof(H67A)+Sof(H67B)]+1*[Sof(H68A)+Sof(H68B)+Sof(O68)]+1*
 [Sof(O68A)+Sof(H68C)+Sof(H68D)]+1*[Sof(O68B)+Sof(H68E)+Sof(H68F)]+1*[Sof(O67A)+
 Sof(H67C)+Sof(H67D)]=2 with esd of 0.00001
 1*[Sof(O65)+Sof(H65A)+Sof(H65B)]+1*[Sof(O63)+Sof(H63A)+Sof(H63B)]+1*
 [Sof(O63A)+Sof(H63C)+Sof(H63D)]+1*[Sof(O65B)+Sof(H65C)+Sof(H65D)]+1*[Sof(O45)+
 Sof(H45A)+Sof(H45B)]=2 with esd of 0.00001
 Sof(O54A)=Sof(H54C)=Sof(H54D)=1-FVAR(1)
 Sof(O54)=Sof(H54A)=Sof(H54B)=FVAR(1)
 Sof(O67)=Sof(H67A)=Sof(H67B)=FVAR(2)
 Sof(O65)=Sof(H65A)=Sof(H65B)=FVAR(3)
 Sof(O5A)=Sof(H5AA)=Sof(H5AB)=1-FVAR(4)
 Sof(O50)=Sof(H50A)=Sof(H50B)=FVAR(4)
 Sof(O49A)=Sof(H49C)=Sof(H49D)=1-FVAR(5)
 Sof(O49)=Sof(H49A)=Sof(H49B)=FVAR(5)
 Sof(H68A)=Sof(H68B)=Sof(O68)=FVAR(6)
 Sof(O63)=Sof(H63A)=Sof(H63B)=FVAR(7)
 Sof(O40A)=Sof(H40C)=Sof(H40D)=1-FVAR(8)
 Sof(O40)=Sof(H40A)=Sof(H40B)=FVAR(8)
 Sof(O37A)=Sof(H37C)=Sof(H37D)=1-FVAR(9)
 Sof(O37)=Sof(H37A)=Sof(H37B)=FVAR(9)
 Sof(O71A)=Sof(H71C)=Sof(H71D)=1-FVAR(10)
 Sof(O71)=Sof(H71A)=Sof(H71B)=FVAR(10)
 Sof(O34A)=Sof(H34C)=Sof(H34D)=1-FVAR(11)
 Sof(O34)=Sof(H34A)=Sof(H34B)=FVAR(11)
 Sof(O41A)=Sof(H41C)=Sof(H41D)=1-FVAR(12)
 Sof(O41)=Sof(H41A)=Sof(H41B)=FVAR(12)
 Sof(O62A)=Sof(H62C)=Sof(H62D)=1-FVAR(13)
 Sof(O62)=Sof(H62A)=Sof(H62B)=FVAR(13)
 Sof(O68A)=Sof(H68C)=Sof(H68D)=FVAR(14)
 Sof(O68B)=Sof(H68E)=Sof(H68F)=FVAR(15)
 Sof(O67A)=Sof(H67C)=Sof(H67D)=FVAR(16)
 Sof(O63A)=Sof(H63C)=Sof(H63D)=FVAR(17)
 Sof(O65B)=Sof(H65C)=Sof(H65D)=FVAR(18)
 Sof(O45)=Sof(H45A)=Sof(H45B)=FVAR(19)
 Fixed X: O49(0.648971) O68A(0.261981)
3.a Riding coordinates:
 O24(H24A), O12(H12), O28(H28A), O8(H8), O16(H16C), O32(H32), O33(H33A,H33B),
 O69(H69A,H69B), O36(H36A,H36B), O47(H47A,H47B), O51(H51A,H51B), O42(H42A,H42B),
  O43(H43A,H43B), O56(H56A,H56B), O49(H49A,H49B), O48(H48A,H48B), O58(H58A,
 H58B), O52(H52A,H52B), O59(H59A,H59B), O57(H57A,H57B), O38(H38A,H38B),
 O46(H46A,H46B), O53(H53A,H53B), O44(H44A,H44B), O54(H54A,H54B), O61(H61A,H61B),
  O60(H60A,H60B), O34(H34A,H34B), O55(H55A,H55B), O70(H70A,H70B), O62(H62A,
 H62B), O72(H72A,H72B), O64(H64A,H64B), O67(H67A,H67B), O66(H66A,H66B),
 O50(H50A,H50B), O41(H41A,H41B), O37(H37A,H37B), O71(H71A,H71B), O39(H39A,H39B),
  O45(H45A,H45B), O40(H40A,H40B), O40(H68A,H68B), O65(H65A,H65B), O63(H63A,
 H63B), O54A(H54C,H54D), O67A(H67C,H67D), O49A(H49C,H49D), O68A(H68C,H68D),
 O63A(H63C,H63D), O40A(H40C,H40D), O37A(H37C,H37D), O71A(H71C,H71D), O34A(H34C,
 H34D), O41A(H41C,H41D), O62A(H62C,H62D), O68B(H68E,H68F), O65B(H65C,H65D)
3.b Free rotating group:
 O3AA(H3AA,H3AB), O5A(H5AA,H5AB)
3.c Aromatic/amide H refined with riding coordinates:
 C79(H79), C46(H46), C1(H1), C56(H56), C67(H67), C7(H7), C63(H63), C43(H43),
 C88(H88), C89(H89), C85(H85), C62(H62), C74(H74), C95(H95), C76(H76), C49(H49),
  C40(H40), C21(H21), C52(H52), C4(H4C), C59(H59), C10(H10), C82(H82), C66(H66),
  C70(H70), C77(H77), C69(H69), C53(H53), C30(H30), C17(H17), C27(H27),
 C20(H20), C55(H55), C38(H38), C73(H73), C23(H23), C60(H60), C34(H34), C24(H24),
  C31(H31), C37(H37), C92(H92), C16(H16), C98(H98), C14(H14), C28(H28),
 C13(H13), C35(H35)
3.d X=CH2 refined with riding coordinates:
 N15(H15A,H15B), N16(H16A,H16B), N10(H10A,H10B), N6(H6A,H6B), N3(H3A,H3B),
 N14(H14A,H14B), N12(H12A,H12B), N2(H2A,H2B), N5(H5A,H5B), N9(H9A,H9B), N4(H4A,
 H4B), N1(H1A,H1B), N13(H13A,H13B), N11(H11A,H11B), N8(H8A,H8B), N7(H7A,H7B)
3.e Idealised tetrahedral OH refined as rotating group:
 O20(H20A), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.34541(5) 1.26325(5) 0.23013(2) 0.04907(17) Uani 1 1 d . . . . .
S5 S -0.20237(5) -0.01417(5) 0.65072(2) 0.04742(16) Uani 1 1 d . . . . .
S4 S 0.68368(5) 0.66449(5) 0.49344(2) 0.04927(17) Uani 1 1 d . . . . .
S3 S 1.15767(5) 0.57455(5) 0.38378(2) 0.04999(17) Uani 1 1 d . . . . .
S6 S -0.66862(5) 0.21358(5) 0.71843(2) 0.04825(17) Uani 1 1 d . . . . .
S2 S 0.82715(5) 1.06481(5) 0.18501(2) 0.05000(17) Uani 1 1 d . . . . .
S8 S -0.29663(6) 0.67521(6) 0.97981(2) 0.05565(19) Uani 1 1 d . . . . .
S7 S 0.16405(6) 0.51444(6) 0.87241(3) 0.05664(19) Uani 1 1 d . . . . .
O24 O -0.63688(16) 0.13900(15) 0.79453(7) 0.0537(5) Uani 1 1 d . . . . .
H24A H -0.687519 0.148630 0.780754 0.081 Uiso 1 1 d R U . . .
O12 O 1.12271(17) 0.39832(15) 0.40330(8) 0.0557(5) Uani 1 1 d . . . . .
H12 H 1.172737 0.428351 0.399458 0.084 Uiso 1 1 d R U . . .
O28 O 0.11924(17) 0.36322(16) 0.90920(8) 0.0583(5) Uani 1 1 d . . . . .
H28A H 0.172007 0.388151 0.904563 0.087 Uiso 1 1 d R U . . .
O8 O 0.82309(16) 1.02347(15) 0.27090(8) 0.0539(5) Uani 1 1 d . . . . .
H8 H 0.822944 1.017424 0.296174 0.081 Uiso 1 1 d R U . . .
O21 O -0.66000(16) 0.22527(15) 0.67496(7) 0.0542(5) Uani 1 1 d . . . . .
O6 O 0.81836(17) 0.97261(15) 0.16636(8) 0.0576(5) Uani 1 1 d . . . . .
O14 O 0.59078(16) 0.61385(16) 0.47489(7) 0.0547(5) Uani 1 1 d . . . . .
O3 O 0.25489(16) 1.21472(15) 0.23636(8) 0.0543(5) Uani 1 1 d . . . . .
O18 O -0.21667(17) 0.03878(15) 0.61967(7) 0.0551(5) Uani 1 1 d . . . . .
O5 O 0.92082(16) 1.09636(15) 0.21122(8) 0.0547(5) Uani 1 1 d . . . . .
O20 O -0.21730(17) -0.07613(16) 0.72938(8) 0.0555(5) Uani 1 1 d . . . . .
H20A H -0.235691 -0.110013 0.744339 0.083 Uiso 1 1 calc R U . . .
O19 O -0.21753(17) -0.10595(15) 0.63136(8) 0.0556(5) Uani 1 1 d . . . . .
O13 O 0.70444(17) 0.73543(16) 0.47255(8) 0.0562(5) Uani 1 1 d . . . . .
O17 O -0.10780(16) 0.01116(15) 0.67659(7) 0.0528(5) Uani 1 1 d . . . . .
O22 O -0.76067(16) 0.16467(16) 0.72084(8) 0.0578(5) Uani 1 1 d . . . . .
O4 O 0.38788(17) 1.23585(16) 0.31868(7) 0.0566(5) Uani 1 1 d . . . . .
H4 H 0.402126 1.228517 0.343439 0.085 Uiso 1 1 calc R U . . .
N15 N -0.13939(19) 0.75984(19) 0.68027(9) 0.0538(6) Uani 1 1 d . . . . .
H15A H -0.181726 0.796450 0.677545 0.065 Uiso 1 1 calc R U . . .
H15B H -0.159692 0.704763 0.676122 0.065 Uiso 1 1 calc R U . . .
O11 O 1.14546(17) 0.66542(15) 0.38732(8) 0.0563(5) Uani 1 1 d . . . . .
O10 O 1.14076(17) 0.52622(16) 0.33970(8) 0.0569(5) Uani 1 1 d . . . . .
O23 O -0.64794(17) 0.29387(15) 0.75085(7) 0.0549(5) Uani 1 1 d . . . . .
O9 O 1.25012(16) 0.56395(16) 0.40621(8) 0.0574(5) Uani 1 1 d . . . . .
O15 O 0.69066(17) 0.69229(17) 0.53967(7) 0.0577(5) Uani 1 1 d . . . . .
C79 C -0.3622(2) 0.0593(2) 0.67860(10) 0.0483(6) Uani 1 1 d . . . . .
H79 H -0.363895 0.081001 0.653423 0.058 Uiso 1 1 calc R U . . .
O2 O 0.35457(16) 1.25296(15) 0.18427(7) 0.0543(5) Uani 1 1 d . . . . .
O7 O 0.80820(17) 1.11439(16) 0.15299(7) 0.0557(5) Uani 1 1 d . . . . .
O1 O 0.35666(17) 1.35201(15) 0.25307(8) 0.0563(5) Uani 1 1 d . . . . .
O30 O -0.27738(19) 0.72074(18) 1.02488(8) 0.0646(6) Uani 1 1 d . . . . .
O16 O 0.69095(17) 0.49219(17) 0.51168(8) 0.0601(6) Uani 1 1 d . . . . .
H16C H 0.685339 0.438862 0.509461 0.090 Uiso 1 1 d R U . . .
O27 O 0.15949(19) 0.59964(18) 0.86447(10) 0.0668(6) Uani 1 1 d . . . . .
N16 N -0.0156(2) 0.86857(18) 0.69668(10) 0.0569(6) Uani 1 1 d . . . . .
H16A H -0.057447 0.905564 0.694010 0.068 Uiso 1 1 calc R U . . .
H16B H 0.047193 0.886552 0.703537 0.068 Uiso 1 1 calc R U . . .
O31 O -0.39394(17) 0.62698(18) 0.96995(7) 0.0615(6) Uani 1 1 d . . . . .
C46 C 0.8518(2) 0.6213(2) 0.46119(9) 0.0491(6) Uani 1 1 d . . . . .
H46 H 0.857503 0.677017 0.455626 0.059 Uiso 1 1 calc R U . . .
O32 O -0.2930(2) 0.5209(2) 1.01514(10) 0.0751(8) Uani 1 1 d . . . . .
H32 H -0.268197 0.526541 1.040552 0.113 Uiso 1 1 d R U . . .
N10 N 0.6249(2) 0.5890(2) 0.60089(9) 0.0585(6) Uani 1 1 d . . . . .
H10A H 0.667245 0.593177 0.582395 0.070 Uiso 1 1 calc R U . . .
H10B H 0.645610 0.592767 0.627985 0.070 Uiso 1 1 calc R U . . .
C1 C 0.5068(2) 1.1837(2) 0.22207(10) 0.0489(6) Uani 1 1 d . . . . .
H1 H 0.497575 1.190024 0.193382 0.059 Uiso 1 1 calc R U . . .
C56 C 0.4193(2) 0.5611(2) 0.68963(10) 0.0499(6) Uani 1 1 d . . . . .
H56 H 0.441202 0.560335 0.718367 0.060 Uiso 1 1 calc R U . . .
N6 N 1.0628(2) 0.22113(19) 0.19558(10) 0.0586(6) Uani 1 1 d . . . . .
H6A H 1.026803 0.171719 0.192962 0.070 Uiso 1 1 calc R U . . .
H6B H 1.126016 0.226287 0.203818 0.070 Uiso 1 1 calc R U . . .
C81 C -0.2883(2) -0.0251(2) 0.72408(10) 0.0485(6) Uani 1 1 d . . . . .
N3 N 1.4448(2) 0.63745(19) 0.40876(8) 0.0542(6) Uani 1 1 d . . . . .
H3A H 1.478180 0.642361 0.433966 0.065 Uiso 1 1 calc R U . . .
H3B H 1.381808 0.619573 0.404743 0.065 Uiso 1 1 calc R U . . .
N14 N 0.5561(2) 0.6761(2) 0.87854(9) 0.0602(7) Uani 1 1 d . . . . .
H14A H 0.596240 0.687598 0.902429 0.072 Uiso 1 1 calc R U . . .
H14B H 0.571379 0.697811 0.856856 0.072 Uiso 1 1 calc R U . . .
O26 O 0.1452(2) 0.44737(19) 0.83311(8) 0.0679(6) Uani 1 1 d . . . . .
C67 C 0.3963(2) 0.5229(2) 0.80848(10) 0.0511(6) Uani 1 1 d . . . . .
H67 H 0.425733 0.478658 0.818341 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7448(2) 1.0631(2) 0.26103(10) 0.0496(6) Uani 1 1 d . . . . .
C7 C 0.6572(2) 1.1196(2) 0.20709(10) 0.0503(6) Uani 1 1 d . . . . .
H7 H 0.649988 1.129287 0.178961 0.060 Uiso 1 1 calc R U . . .
C44 C 0.9133(2) 0.4814(2) 0.45582(9) 0.0487(6) Uani 1 1 d . . . . .
C64 C 0.0113(2) 0.2101(2) 0.67126(10) 0.0506(6) Uani 1 1 d . . . . .
C8 C 0.7354(2) 1.0829(2) 0.21995(10) 0.0486(6) Uani 1 1 d . . . . .
N12 N -0.0752(2) 0.20419(19) 0.65023(10) 0.0566(6) Uani 1 1 d . . . . .
H12A H -0.114521 0.155781 0.644972 0.068 Uiso 1 1 calc R U . . .
H12B H -0.094345 0.248590 0.641314 0.068 Uiso 1 1 calc R U . . .
C51 C 0.3193(2) 0.55654(18) 0.67717(9) 0.0439(5) Uani 1 1 d . . . . .
N2 N 0.8896(2) 0.8375(2) 0.20108(11) 0.0648(7) Uani 1 1 d . . . . .
H2A H 0.845576 0.873940 0.203252 0.078 Uiso 1 1 calc R U . . .
H2B H 0.871002 0.781892 0.192458 0.078 Uiso 1 1 calc R U . . .
C63 C 0.1406(2) 0.4261(2) 0.72986(10) 0.0488(6) Uani 1 1 d . . . . .
H63 H 0.146774 0.462423 0.757879 0.059 Uiso 1 1 calc R U . . .
C47 C 0.7754(2) 0.5958(2) 0.48159(9) 0.0492(6) Uani 1 1 d . . . . .
C43 C 0.9815(2) 0.4252(2) 0.44014(10) 0.0510(6) Uani 1 1 d . . . . .
H43 H 0.975940 0.368697 0.444773 0.061 Uiso 1 1 calc R U . . .
C88 C -0.4964(2) 0.0711(2) 0.77529(10) 0.0496(6) Uani 1 1 d . . . . .
H88 H -0.491952 0.052141 0.801247 0.060 Uiso 1 1 calc R U . . .
C11 C 1.2629(2) 0.6162(2) 0.20966(9) 0.0470(6) Uani 1 1 d . . . . .
C5 C 0.5984(2) 1.1307(2) 0.27756(10) 0.0495(6) Uani 1 1 d . . . . .
C58 C 0.1880(2) 0.45451(18) 0.69793(9) 0.0441(5) Uani 1 1 d . . . . .
N5 N 0.9286(2) 0.2814(2) 0.17487(10) 0.0583(6) Uani 1 1 d . . . . .
H5A H 0.891187 0.232580 0.172042 0.070 Uiso 1 1 calc R U . . .
H5B H 0.903020 0.326442 0.169415 0.070 Uiso 1 1 calc R U . . .
C89 C 0.0047(2) 0.5586(2) 0.91201(10) 0.0516(6) Uani 1 1 d . . . . .
H89 H 0.013317 0.608837 0.901170 0.062 Uiso 1 1 calc R U . . .
N9 N 0.5007(2) 0.5714(2) 0.54777(9) 0.0636(7) Uani 1 1 d . . . . .
H9A H 0.543257 0.575671 0.529322 0.076 Uiso 1 1 calc R U . . .
H9B H 0.437634 0.563409 0.539101 0.076 Uiso 1 1 calc R U . . .
O29 O -0.28038(19) 0.73091(17) 0.95059(8) 0.0629(6) Uani 1 1 d . . . . .
C3 C 0.4544(2) 1.2043(2) 0.29315(10) 0.0508(6) Uani 1 1 d . . . . .
C33 C 1.3309(2) 0.6209(2) 0.17452(9) 0.0492(6) Uani 1 1 d . . . . .
C57 C 0.5315(2) 0.5771(2) 0.58817(10) 0.0521(7) Uani 1 1 d . . . . .
C25 C 1.4892(2) 0.6568(2) 0.37713(10) 0.0495(6) Uani 1 1 d . . . . .
C48 C 0.7686(2) 0.5138(2) 0.49133(10) 0.0511(6) Uani 1 1 d . . . . .
N4 N 1.5832(2) 0.6837(2) 0.38205(9) 0.0550(6) Uani 1 1 d . . . . .
H4A H 1.617952 0.689055 0.406989 0.066 Uiso 1 1 calc R U . . .
H4B H 1.611410 0.696282 0.360411 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4425(2) 1.2137(2) 0.24996(10) 0.0494(6) Uani 1 1 d . . . . .
C61 C 0.0747(2) 0.2946(2) 0.68068(10) 0.0497(6) Uani 1 1 d . . . . .
C90 C 0.0674(2) 0.4979(2) 0.90336(10) 0.0504(6) Uani 1 1 d . . . . .
C85 C -0.5085(2) 0.1307(2) 0.70010(10) 0.0485(6) Uani 1 1 d . . . . .
H85 H -0.512544 0.151885 0.674777 0.058 Uiso 1 1 calc R U . . .
C72 C 0.1643(2) 0.60958(19) 0.70301(9) 0.0441(5) Uani 1 1 d . . . . .
C87 C -0.5693(2) 0.1184(2) 0.76721(10) 0.0484(6) Uani 1 1 d . . . . .
C62 C 0.0852(2) 0.3473(2) 0.72181(10) 0.0501(6) Uani 1 1 d . . . . .
H62 H 0.054621 0.329043 0.744092 0.060 Uiso 1 1 calc R U . . .
C84 C -0.4327(2) 0.08002(19) 0.70784(9) 0.0475(6) Uani 1 1 d . . . . .
C42 C 1.0559(2) 0.4508(2) 0.41831(9) 0.0496(6) Uani 1 1 d . . . . .
C74 C 0.1252(2) 0.7483(2) 0.69285(10) 0.0492(6) Uani 1 1 d . . . . .
H74 H 0.146617 0.803181 0.688413 0.059 Uiso 1 1 calc R U . . .
C86 C -0.5756(2) 0.14932(19) 0.72856(10) 0.0478(6) Uani 1 1 d . . . . .
C95 C -0.1399(2) 0.6096(2) 0.94567(10) 0.0541(7) Uani 1 1 d . . . . .
H95 H -0.134196 0.658921 0.934005 0.065 Uiso 1 1 calc R U . . .
C75 C 0.0260(2) 0.7258(2) 0.69449(9) 0.0483(6) Uani 1 1 d . . . . .
C76 C -0.0031(2) 0.6441(2) 0.69990(11) 0.0516(6) Uani 1 1 d . . . . .
H76 H -0.070246 0.627413 0.701503 0.062 Uiso 1 1 calc R U . . .
N1 N 1.0123(2) 0.9485(2) 0.22361(11) 0.0632(7) Uani 1 1 d . . . . .
H1A H 0.969409 0.986022 0.226000 0.076 Uiso 1 1 calc R U . . .
H1B H 1.075157 0.966279 0.229908 0.076 Uiso 1 1 calc R U . . .
O25 O 0.25407(18) 0.50987(19) 0.89910(10) 0.0697(7) Uani 1 1 d . . . . .
C49 C 0.8357(2) 0.4580(2) 0.47827(10) 0.0526(7) Uani 1 1 d . . . . .
H49 H 0.829769 0.402815 0.484471 0.063 Uiso 1 1 calc R U . . .
C40 C 0.9998(2) 0.5909(2) 0.42662(10) 0.0501(6) Uani 1 1 d . . . . .
H40 H 1.007034 0.647625 0.422369 0.060 Uiso 1 1 calc R U . . .
C50 C 0.2412(2) 0.54727(18) 0.70812(8) 0.0423(5) Uani 1 1 d . . . . .
C21 C 1.3353(2) 0.6650(2) 0.33191(10) 0.0536(7) Uani 1 1 d . . . . .
H21 H 1.305738 0.684632 0.357305 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5865(2) 1.1435(2) 0.23497(10) 0.0503(6) Uani 1 1 d . . . . .
C52 C 0.2905(2) 0.5611(2) 0.63495(10) 0.0494(6) Uani 1 1 d . . . . .
H52 H 0.222961 0.558781 0.625544 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5305(2) 1.1628(2) 0.30597(10) 0.0516(6) Uani 1 1 d . . . . .
H4C H 0.537748 1.155492 0.334536 0.062 Uiso 1 1 calc R U . . .
C45 C 0.9221(2) 0.5655(2) 0.44835(9) 0.0497(6) Uani 1 1 d . . . . .
C59 C 0.1802(2) 0.3989(2) 0.65758(10) 0.0498(6) Uani 1 1 d . . . . .
H59 H 0.213992 0.415412 0.635724 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6768(2) 1.0873(2) 0.28919(10) 0.0514(6) Uani 1 1 d . . . . .
H10 H 0.683137 1.074594 0.316679 0.062 Uiso 1 1 calc R U . . .
C22 C 1.4316(2) 0.6477(2) 0.33490(9) 0.0479(6) Uani 1 1 d . . . . .
C41 C 1.0646(2) 0.5359(2) 0.41159(9) 0.0482(6) Uani 1 1 d . . . . .
N13 N 0.4460(2) 0.5922(2) 0.90571(10) 0.0655(8) Uani 1 1 d . . . . .
H13A H 0.483512 0.601751 0.930259 0.079 Uiso 1 1 calc R U . . .
H13B H 0.389751 0.559403 0.901855 0.079 Uiso 1 1 calc R U . . .
N11 N 0.0448(2) 0.14732(19) 0.68547(11) 0.0595(7) Uani 1 1 d . . . . .
H11A H 0.008381 0.097549 0.681056 0.071 Uiso 1 1 calc R U . . .
H11B H 0.103779 0.154668 0.699489 0.071 Uiso 1 1 calc R U . . .
C91 C 0.0555(2) 0.4222(2) 0.91906(10) 0.0524(6) Uani 1 1 d . . . . .
C15 C 1.0574(2) 0.8053(2) 0.20788(11) 0.0531(7) Uani 1 1 d . . . . .
C32 C 1.0225(2) 0.2869(2) 0.18722(10) 0.0522(6) Uani 1 1 d . . . . .
C54 C 0.4585(2) 0.5709(2) 0.61901(10) 0.0491(6) Uani 1 1 d . . . . .
C82 C -0.3531(2) -0.0031(2) 0.75334(10) 0.0497(6) Uani 1 1 d . . . . .
H82 H -0.348600 -0.023308 0.778953 0.060 Uiso 1 1 calc R U . . .
C66 C 0.3404(2) 0.5047(2) 0.76894(9) 0.0481(6) Uani 1 1 d . . . . .
H66 H 0.333483 0.448076 0.751381 0.058 Uiso 1 1 calc R U . . .
C70 C 0.3042(2) 0.6506(2) 0.78116(10) 0.0497(6) Uani 1 1 d . . . . .
H70 H 0.270567 0.694079 0.772622 0.060 Uiso 1 1 calc R U . . .
C77 C 0.0648(2) 0.5866(2) 0.70301(10) 0.0492(6) Uani 1 1 d . . . . .
H77 H 0.042663 0.530116 0.705177 0.059 Uiso 1 1 calc R U . . .
C83 C -0.4270(2) 0.04940(19) 0.74606(9) 0.0478(6) Uani 1 1 d . . . . .
C19 C 1.3233(2) 0.62795(19) 0.25424(9) 0.0469(6) Uani 1 1 d . . . . .
C69 C 0.3626(2) 0.6696(2) 0.81988(10) 0.0534(7) Uani 1 1 d . . . . .
H69 H 0.371030 0.726498 0.837214 0.064 Uiso 1 1 calc R U . . .
C53 C 0.3590(2) 0.5690(2) 0.60662(9) 0.0508(6) Uani 1 1 d . . . . .
H53 H 0.337740 0.573198 0.578342 0.061 Uiso 1 1 calc R U . . .
C65 C 0.2939(2) 0.56820(19) 0.75434(9) 0.0446(6) Uani 1 1 d . . . . .
C80 C -0.2925(2) 0.00857(19) 0.68647(9) 0.0468(6) Uani 1 1 d . . . . .
C96 C -0.2122(2) 0.5986(2) 0.97065(10) 0.0537(7) Uani 1 1 d . . . . .
C30 C 1.1796(2) 0.3728(2) 0.18182(12) 0.0563(7) Uani 1 1 d . . . . .
H30 H 1.205785 0.320851 0.170660 0.068 Uiso 1 1 calc R U . . .
C78 C -0.0464(2) 0.7873(2) 0.69047(10) 0.0507(6) Uani 1 1 d . . . . .
C68 C 0.4091(2) 0.6065(2) 0.83365(10) 0.0507(6) Uani 1 1 d . . . . .
C29 C 1.0837(2) 0.3703(2) 0.19211(10) 0.0509(6) Uani 1 1 d . . . . .
C17 C 1.2091(2) 0.7668(2) 0.23729(11) 0.0543(7) Uani 1 1 d . . . . .
H17 H 1.266199 0.781509 0.257399 0.065 Uiso 1 1 calc R U . . .
C27 C 1.1051(3) 0.5241(2) 0.21448(12) 0.0584(7) Uani 1 1 d . . . . .
H27 H 1.079653 0.575716 0.226870 0.070 Uiso 1 1 calc R U . . .
C12 C 1.1951(2) 0.6871(2) 0.20830(10) 0.0492(6) Uani 1 1 d . . . . .
C71 C 0.4735(2) 0.6266(2) 0.87524(10) 0.0533(7) Uani 1 1 d . . . . .
C20 C 1.2814(2) 0.6538(2) 0.29208(10) 0.0532(7) Uani 1 1 d . . . . .
H20 H 1.214678 0.664005 0.290657 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9822(3) 0.8657(2) 0.21062(11) 0.0560(7) Uani 1 1 d . . . . .
C26 C 1.1999(2) 0.5286(2) 0.20301(10) 0.0486(6) Uani 1 1 d . . . . .
C94 C -0.0729(2) 0.5479(2) 0.93690(10) 0.0528(7) Uani 1 1 d . . . . .
C55 C 0.4877(2) 0.5667(2) 0.66080(10) 0.0531(7) Uani 1 1 d . . . . .
H55 H 0.555276 0.567760 0.669876 0.064 Uiso 1 1 calc R U . . .
C38 C 1.4112(3) 0.6846(2) 0.18263(11) 0.0558(7) Uani 1 1 d . . . . .
H38 H 1.420287 0.726394 0.209090 0.067 Uiso 1 1 calc R U . . .
C73 C 0.1929(2) 0.6921(2) 0.69757(9) 0.0479(6) Uani 1 1 d . . . . .
H73 H 0.260245 0.709784 0.697115 0.058 Uiso 1 1 calc R U . . .
C93 C -0.0837(3) 0.4730(2) 0.95356(11) 0.0561(7) Uani 1 1 d . . . . .
C23 C 1.4733(2) 0.6184(2) 0.29743(10) 0.0532(7) Uani 1 1 d . . . . .
H23 H 1.538999 0.605285 0.298905 0.064 Uiso 1 1 calc R U . . .
C60 C 0.1234(2) 0.3191(2) 0.64871(10) 0.0529(7) Uani 1 1 d . . . . .
H60 H 0.118157 0.281929 0.620963 0.063 Uiso 1 1 calc R U . . .
C34 C 1.3149(3) 0.5662(3) 0.13386(11) 0.0601(8) Uani 1 1 d . . . . .
H34 H 1.258037 0.525497 0.126460 0.072 Uiso 1 1 calc R U . . .
C24 C 1.4190(2) 0.6083(2) 0.25772(10) 0.0535(7) Uani 1 1 d . . . . .
H24 H 1.448048 0.587435 0.232349 0.064 Uiso 1 1 calc R U . . .
N8 N 1.6290(2) 0.6529(2) 0.09556(10) 0.0668(8) Uani 1 1 d . . . . .
H8A H 1.671710 0.650887 0.076753 0.080 Uiso 1 1 calc R U . . .
H8B H 1.648750 0.670753 0.123162 0.080 Uiso 1 1 calc R U . . .
C97 C -0.2205(3) 0.5267(3) 0.98961(11) 0.0597(8) Uani 1 1 d . . . . .
C31 C 1.2374(2) 0.4520(2) 0.18794(12) 0.0571(7) Uani 1 1 d . . . . .
H31 H 1.303289 0.453060 0.181635 0.068 Uiso 1 1 calc R U . . .
C37 C 1.4771(3) 0.6881(2) 0.15333(11) 0.0581(7) Uani 1 1 d . . . . .
H37 H 1.532103 0.730759 0.160153 0.070 Uiso 1 1 calc R U . . .
C92 C -0.0186(3) 0.4111(2) 0.94389(11) 0.0561(7) Uani 1 1 d . . . . .
H92 H -0.025861 0.360727 0.954670 0.067 Uiso 1 1 calc R U . . .
C36 C 1.4637(3) 0.6294(3) 0.11371(11) 0.0584(7) Uani 1 1 d . . . . .
C16 C 1.1411(3) 0.8251(2) 0.23732(11) 0.0574(7) Uani 1 1 d . . . . .
H16 H 1.151813 0.878897 0.257582 0.069 Uiso 1 1 calc R U . . .
C98 C -0.1585(3) 0.4653(3) 0.98030(12) 0.0600(8) Uani 1 1 d . . . . .
H98 H -0.165804 0.416201 0.992089 0.072 Uiso 1 1 calc R U . . .
C39 C 1.5358(3) 0.6291(3) 0.08244(11) 0.0651(9) Uani 1 1 d . . . . .
C14 C 1.0462(3) 0.7289(2) 0.17655(12) 0.0609(8) Uani 1 1 d . . . . .
H14 H 0.991380 0.716101 0.155187 0.073 Uiso 1 1 calc R U . . .
C28 C 1.0470(2) 0.4464(2) 0.20826(11) 0.0570(7) Uani 1 1 d . . . . .
H28 H 0.981561 0.445500 0.215155 0.068 Uiso 1 1 calc R U . . .
C13 C 1.1149(3) 0.6715(2) 0.17654(11) 0.0601(8) Uani 1 1 d . . . . .
H13 H 1.107570 0.620260 0.154484 0.072 Uiso 1 1 calc R U . . .
C35 C 1.3807(3) 0.5699(3) 0.10386(11) 0.0663(9) Uani 1 1 d . . . . .
H35 H 1.368682 0.531437 0.076391 0.080 Uiso 1 1 calc R U . . .
N7 N 1.5061(3) 0.6024(3) 0.04140(11) 0.0936(14) Uani 1 1 d . . . . .
H7A H 1.548704 0.600399 0.022530 0.112 Uiso 1 1 calc R U . . .
H7B H 1.443558 0.586513 0.032676 0.112 Uiso 1 1 calc R U . . .
O33 O 0.25622(17) 1.39693(16) 0.32212(8) 0.0600(5) Uani 1 1 d . . . . .
H33A H 0.276653 1.391970 0.296985 0.090 Uiso 1 1 d R U . . .
H33B H 0.220123 1.438850 0.324295 0.090 Uiso 1 1 d R U . . .
O69 O 0.0817(2) 0.22027(18) 0.93947(9) 0.0686(6) Uani 1 1 d . . . . .
H69A H 0.142176 0.225012 0.950816 0.103 Uiso 1 1 d R U . . .
H69B H 0.082256 0.255982 0.922736 0.103 Uiso 1 1 d R U . . .
O3AA O 0.2538(2) 0.31184(17) 0.82376(8) 0.0644(6) Uani 1 1 d G . . . .
H3AA H 0.232089 0.361512 0.830970 0.097 Uiso 1 1 d G U . . .
H3AB H 0.285839 0.315153 0.801989 0.097 Uiso 1 1 d G U . . .
O36 O 0.4043(2) 1.20367(19) 0.39805(9) 0.0730(7) Uani 1 1 d . . . . .
H36A H 0.385615 1.241076 0.418826 0.110 Uiso 1 1 d R U . . .
H36B H 0.357475 1.161286 0.392056 0.110 Uiso 1 1 d R U . . .
O47 O 1.0887(2) 0.23013(17) 0.41613(8) 0.0660(6) Uani 1 1 d . . . . .
H47A H 1.124049 0.197132 0.400137 0.099 Uiso 1 1 d R U . . .
H47B H 1.100039 0.279832 0.409877 0.099 Uiso 1 1 d R U . . .
O51 O 0.5886(2) 0.8784(2) 0.48295(11) 0.0810(8) Uani 1 1 d . . . . .
H51A H 0.611434 0.914081 0.468364 0.122 Uiso 1 1 d R U . . .
H51B H 0.631484 0.841911 0.482354 0.122 Uiso 1 1 d R U . . .
O42 O 0.9726(2) 0.9375(2) 0.11510(10) 0.0759(7) Uani 1 1 d . . . . .
H42A H 0.926914 0.952206 0.131273 0.114 Uiso 1 1 d R U . . .
H42B H 0.951814 0.885406 0.100753 0.114 Uiso 1 1 d R U . . .
O43 O 1.1614(3) 0.9673(3) 0.16138(13) 0.0972(10) Uani 1 1 d . . . . .
H43A H 1.191912 1.000634 0.147673 0.146 Uiso 1 1 d R U . . .
H43B H 1.100551 0.961574 0.150503 0.146 Uiso 1 1 d R U . . .
O56 O 0.1061(3) 0.8392(2) 0.58397(11) 0.0828(8) Uani 1 1 d . . . . .
H56A H 0.112543 0.861475 0.561958 0.124 Uiso 1 1 d R U . . .
H56B H 0.045763 0.815725 0.580018 0.124 Uiso 1 1 d R U . . .
O49 O 0.648971 0.3236(2) 0.50402(11) 0.0775(10) Uani 0.888(7) 1 d . U P A 1
H49A H 0.681600 0.297741 0.520734 0.116 Uiso 0.888(7) 1 d R U P A 1
H49B H 0.636780 0.286131 0.479574 0.116 Uiso 0.888(7) 1 d R U P A 1
O48 O 1.1242(2) 0.1563(2) 0.48707(9) 0.0738(7) Uani 1 1 d . . . . .
H48A H 1.174801 0.193399 0.498668 0.111 Uiso 1 1 d R U . . .
H48B H 1.106501 0.169979 0.462988 0.111 Uiso 1 1 d R U . . .
O58 O 0.0661(3) 0.1419(2) 0.56577(10) 0.0903(10) Uani 1 1 d . . . . .
H58A H 0.013900 0.104876 0.558808 0.135 Uiso 1 1 d R U . . .
H58B H 0.080570 0.152536 0.541488 0.135 Uiso 1 1 d R U . . .
O52 O 0.4250(3) 0.8621(3) 0.42305(13) 0.0974(10) Uani 1 1 d . . . . .
H52A H 0.376226 0.838554 0.433380 0.146 Uiso 1 1 d R U . . .
H52B H 0.416866 0.916424 0.428040 0.146 Uiso 1 1 d R U . . .
O59 O -0.1046(2) 0.02073(19) 0.54835(9) 0.0709(7) Uani 1 1 d . . . . .
H59A H -0.109729 -0.034904 0.539518 0.106 Uiso 1 1 d R U . . .
H59B H -0.133819 0.029346 0.571518 0.106 Uiso 1 1 d R U . . .
O57 O 0.1736(2) 0.8912(2) 0.51230(10) 0.0778(7) Uani 1 1 d . . . . .
H57A H 0.225493 0.928447 0.519879 0.117 Uiso 1 1 d R U . . .
H57B H 0.136773 0.912407 0.494829 0.117 Uiso 1 1 d R U . . .
O38 O 0.1458(2) 0.98684(19) 0.65029(9) 0.0698(6) Uani 1 1 d . . . . .
H38A H 0.133124 0.936267 0.632961 0.105 Uiso 1 1 d R U . . .
H38B H 0.180074 1.021097 0.638261 0.105 Uiso 1 1 d R U . . .
O46 O 1.2638(3) 0.7797(2) 0.45239(12) 0.0873(9) Uani 1 1 d . . . . .
H46A H 1.232847 0.816767 0.468491 0.131 Uiso 1 1 d R U . . .
H46B H 1.219627 0.751927 0.431711 0.131 Uiso 1 1 d R U . . .
O53 O 0.6629(3) 1.0048(3) 0.44334(12) 0.1075(13) Uani 1 1 d . . . . .
H53A H 0.643153 1.052059 0.438590 0.161 Uiso 1 1 d R U . . .
H53B H 0.691873 0.984109 0.421030 0.161 Uiso 1 1 d R U . . .
O44 O 1.2741(4) 0.8358(3) 0.14110(15) 0.1214(14) Uani 1 1 d . . . . .
H44A H 1.235945 0.871521 0.153446 0.182 Uiso 1 1 d R U . . .
H44B H 1.321255 0.868251 0.134376 0.182 Uiso 1 1 d R U . . .
O54 O 0.6006(4) 0.9686(3) 0.56595(14) 0.0842(14) Uani 0.776(9) 1 d . U P B 1
H54A H 0.659589 0.989616 0.577946 0.126 Uiso 0.776(9) 1 d R U P B 1
H54B H 0.603119 0.941096 0.539646 0.126 Uiso 0.776(9) 1 d R U P B 1
O61 O 0.2616(4) 0.7341(3) 0.92465(15) 0.1132(13) Uani 1 1 d . . . . .
H61A H 0.235076 0.690120 0.904593 0.170 Uiso 1 1 d R U . . .
H61B H 0.317436 0.748820 0.916203 0.170 Uiso 1 1 d R U . . .
O60 O -0.7686(3) 0.1022(2) 0.61012(10) 0.0876(9) Uani 1 1 d . . . . .
H60A H -0.813801 0.125465 0.597581 0.131 Uiso 1 1 d R U . . .
H60B H -0.735561 0.144865 0.629071 0.131 Uiso 1 1 d R U . . .
O34 O 0.2871(6) 1.0880(4) 0.13599(18) 0.0767(19) Uani 0.616(15) 1 d . U P C 1
H34A H 0.296270 1.135849 0.155579 0.115 Uiso 0.616(15) 1 d R U P C 1
H34B H 0.268910 1.103039 0.112369 0.115 Uiso 0.616(15) 1 d R U P C 1
O55 O 0.2588(5) 0.7559(4) 0.6027(2) 0.145(2) Uani 1 1 d . . . . .
H55A H 0.215084 0.786905 0.595011 0.218 Uiso 1 1 d R U . . .
H55B H 0.306124 0.756115 0.586571 0.218 Uiso 1 1 d R U . . .
O70 O -0.0776(4) 0.1945(5) 0.98289(18) 0.148(2) Uani 1 1 d . . . . .
H70A H -0.021737 0.211535 0.975159 0.222 Uiso 1 1 d R U . . .
H70B H -0.066557 0.201575 1.010529 0.222 Uiso 1 1 d R U . . .
O62 O 0.6667(8) 1.3432(9) 0.0125(4) 0.081(3) Uani 0.51(2) 1 d . U P D 1
H62A H 0.663616 1.396578 0.011497 0.122 Uiso 0.51(2) 1 d R U P D 1
H62B H 0.685326 1.345368 0.039277 0.122 Uiso 0.51(2) 1 d R U P D 1
O72 O -0.5874(4) 0.1016(3) 0.86982(12) 0.1175(15) Uani 1 1 d . . . . .
H72A H -0.618961 0.110065 0.846749 0.176 Uiso 1 1 d R U . . .
H72B H -0.623241 0.119975 0.890129 0.176 Uiso 1 1 d R U . . .
O64 O 0.5903(4) 1.1482(4) 0.09254(19) 0.1337(17) Uani 1 1 d . . . . .
H64A H 0.569409 1.147558 0.066179 0.201 Uiso 1 1 d R U . . .
H64B H 0.638969 1.117369 0.090499 0.201 Uiso 1 1 d R U . . .
O67 O 0.1880(5) 1.1099(5) 0.0615(2) 0.0967(18) Uani 0.585(3) 1 d . U P E 1
H67A H 0.231789 1.130820 0.047647 0.145 Uiso 0.585(3) 1 d R U P E 1
H67B H 0.158279 1.151290 0.075257 0.145 Uiso 0.585(3) 1 d R U P E 1
O66 O 0.0644(6) 0.7781(4) 0.92981(19) 0.159(2) Uani 1 1 d . . . . .
H66A H 0.044027 0.815272 0.916197 0.238 Uiso 1 1 d R U . . .
H66B H 0.113587 0.759523 0.916867 0.238 Uiso 1 1 d R U . . .
O50 O 0.5897(5) 0.1773(6) 0.4306(2) 0.135(3) Uani 0.715(9) 1 d . U P F 1
H50A H 0.530878 0.183897 0.420855 0.203 Uiso 0.715(9) 1 d R U P F 1
H50B H 0.587108 0.122877 0.430345 0.203 Uiso 0.715(9) 1 d R U P F 1
O41 O 1.0326(12) 1.0866(9) 0.0911(5) 0.113(3) Uani 0.396(15) 1 d . U P G 1
H41A H 1.014270 1.038986 0.098273 0.170 Uiso 0.396(15) 1 d R U P G 1
H41B H 1.094150 1.098756 0.101133 0.170 Uiso 0.396(15) 1 d R U P G 1
O37 O 0.6890(7) 1.0040(6) 0.0822(3) 0.112(3) Uani 0.545(13) 1 d . U P H 1
H37A H 0.737576 1.020981 0.102435 0.168 Uiso 0.545(13) 1 d R U P H 1
H37B H 0.716836 0.990391 0.058765 0.168 Uiso 0.545(13) 1 d R U P H 1
O71 O 0.2647(16) 0.7789(12) 0.0513(5) 0.144(4) Uani 0.53(3) 1 d . U P I 1
H71A H 0.203135 0.779560 0.042991 0.216 Uiso 0.53(3) 1 d R U P I 1
H71B H 0.284815 0.742410 0.030501 0.216 Uiso 0.53(3) 1 d R U P I 1
O39 O 0.3818(8) 0.9313(7) 0.0329(3) 0.246(5) Uani 1 1 d . . . . .
H39A H 0.357924 0.910009 0.006256 0.369 Uiso 1 1 d R U . . .
H39B H 0.433794 0.965119 0.031336 0.369 Uiso 1 1 d R U . . .
O45 O 1.4074(8) 0.9475(9) 0.1173(4) 0.186(5) Uani 0.647(3) 1 d . U P J 5
H45A H 1.412443 0.935025 0.089892 0.280 Uiso 0.647(3) 1 d R U P J 5
H45B H 1.406903 1.003016 0.123862 0.280 Uiso 0.647(3) 1 d R U P J 5
O40 O 0.6452(7) 0.8712(5) 0.0504(3) 0.123(3) Uani 0.591(9) 1 d . U P K 1
H40A H 0.699972 0.904724 0.058596 0.184 Uiso 0.591(9) 1 d R U P K 1
H40B H 0.661292 0.825663 0.033486 0.184 Uiso 0.591(9) 1 d R U P K 1
H68A H 0.090472 0.982113 -0.013554 0.184 Uiso 0.503(3) 1 d R U P L 2
H68B H 0.106082 1.045734 0.023676 0.184 Uiso 0.503(3) 1 d R U P L 2
O68 O 0.0947(9) 0.9887(7) 0.0148(3) 0.128(3) Uani 0.503(3) 1 d . U P L 2
O65 O 0.4678(10) 1.0273(9) 0.1160(4) 0.124(4) Uani 0.393(3) 1 d . U P M 1
H65A H 0.493068 1.002604 0.093241 0.186 Uiso 0.393(3) 1 d R U P M 1
H65B H 0.444908 1.071815 0.109341 0.186 Uiso 0.393(3) 1 d R U P M 1
O63 O 0.4699(9) 1.0986(8) 0.0163(4) 0.130(3) Uani 0.454(3) 1 d . U P N 3
H63A H 0.452793 1.043562 0.006745 0.195 Uiso 0.454(3) 1 d R U P N 3
H63B H 0.415133 1.119882 0.020645 0.195 Uiso 0.454(3) 1 d R U P N 3
O54A O 0.5321(12) 0.9452(11) 0.5660(5) 0.082(4) Uani 0.224(9) 1 d . U P B 2
H54C H 0.557403 0.911727 0.580713 0.123 Uiso 0.224(9) 1 d R U P B 2
H54D H 0.549203 0.927688 0.540363 0.123 Uiso 0.224(9) 1 d R U P B 2
O67A O 0.2612(16) 1.0804(13) 0.0026(6) 0.141(5) Uani 0.293(3) 1 d . U P O 4
H67C H 0.221314 1.085323 0.022222 0.212 Uiso 0.293(3) 1 d R U P O 4
H67D H 0.302174 1.127013 0.010332 0.212 Uiso 0.293(3) 1 d R U P O 4
O5A O 0.5769(13) 0.0808(19) 0.3989(6) 0.141(5) Uani 0.285(9) 1 d G U P F 3
H5AA H 0.513933 0.075403 0.392309 0.212 Uiso 0.285(9) 1 d G U P F 3
H5AB H 0.599638 0.059441 0.374963 0.212 Uiso 0.285(9) 1 d G U P F 3
O49A O 0.635(2) 0.2805(18) 0.4626(10) 0.078(5) Uani 0.112(7) 1 d . U P A 2
H49C H 0.589908 0.268824 0.440650 0.117 Uiso 0.112(7) 1 d R U P A 2
H49D H 0.688248 0.294794 0.452330 0.117 Uiso 0.112(7) 1 d R U P A 2
O68A O 0.261981 1.0035(15) -0.0048(7) 0.136(4) Uani 0.259(3) 1 d . U P P 3
H68C H 0.287230 0.958460 -0.000088 0.203 Uiso 0.259(3) 1 d R U P P 3
H68D H 0.219120 0.983570 -0.027218 0.203 Uiso 0.259(3) 1 d R U P P 3
O63A O 0.5166(14) 1.1777(12) 0.0085(7) 0.137(5) Uani 0.303(3) 1 d . U P Q 4
H63C H 0.572551 1.202375 0.004389 0.205 Uiso 0.303(3) 1 d R U P Q 4
H63D H 0.483801 1.162205 -0.016831 0.205 Uiso 0.303(3) 1 d R U P Q 4
O40A O 0.5389(12) 0.7994(10) 0.0412(5) 0.156(4) Uani 0.409(9) 1 d . U P K 2
H40C H 0.583032 0.771144 0.028544 0.234 Uiso 0.409(9) 1 d R U P K 2
H40D H 0.517292 0.768274 0.057984 0.234 Uiso 0.409(9) 1 d R U P K 2
O37A O 0.7391(10) 1.0352(8) 0.0687(3) 0.113(3) Uani 0.455(13) 1 d . U P H 2
H37C H 0.746001 1.024619 0.041474 0.169 Uiso 0.455(13) 1 d R U P H 2
H37D H 0.797991 1.052989 0.081494 0.169 Uiso 0.455(13) 1 d R U P H 2
O71A O 0.2190(17) 0.7475(14) 0.0585(6) 0.152(5) Uani 0.47(3) 1 d . U P I 2
H71C H 0.164624 0.756566 0.069524 0.228 Uiso 0.47(3) 1 d R U P I 2
H71D H 0.230834 0.697486 0.062594 0.228 Uiso 0.47(3) 1 d R U P I 2
O34A O 0.2314(11) 1.1108(8) 0.1292(4) 0.096(3) Uani 0.384(15) 1 d . U P C 2
H34C H 0.232808 1.124656 0.104635 0.144 Uiso 0.384(15) 1 d R U P C 2
H34D H 0.261388 1.155666 0.147825 0.144 Uiso 0.384(15) 1 d R U P C 2
O41A O 0.9925(7) 1.0631(6) 0.0686(4) 0.110(3) Uani 0.604(15) 1 d . U P G 2
H41C H 0.948023 1.028572 0.075695 0.166 Uiso 0.604(15) 1 d R U P G 2
H41D H 1.028673 1.029262 0.053555 0.166 Uiso 0.604(15) 1 d R U P G 2
O62A O 0.6487(11) 1.3063(13) -0.0012(6) 0.115(3) Uani 0.49(2) 1 d . U P D 2
H62C H 0.684300 1.317624 0.023531 0.172 Uiso 0.49(2) 1 d R U P D 2
H62D H 0.685440 1.279934 -0.019219 0.172 Uiso 0.49(2) 1 d R U P D 2
O68B O 0.1871(12) 0.9545(9) 0.0070(4) 0.121(3) Uani 0.360(3) 1 d . U P R 5
H68E H 0.144875 0.981226 -0.005101 0.182 Uiso 0.360(3) 1 d R U P R 5
H68F H 0.235295 0.952756 -0.008731 0.182 Uiso 0.360(3) 1 d R U P R 5
O65B O 0.3836(19) 1.0617(18) 0.0762(8) 0.126(5) Uani 0.202(3) 1 d . U P S 2
H65C H 0.414464 1.077100 0.056189 0.189 Uiso 0.202(3) 1 d R U P S 2
H65D H 0.322134 1.055080 0.066109 0.189 Uiso 0.202(3) 1 d R U P S 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O3 S1 O2 110.49(14) . . ?
O3 S1 C2 106.40(14) . . ?
O2 S1 C2 105.21(14) . . ?
O1 S1 O3 113.39(14) . . ?
O1 S1 O2 112.59(14) . . ?
O1 S1 C2 108.21(15) . . ?
O18 S5 C80 105.92(14) . . ?
O19 S5 O18 113.33(14) . . ?
O19 S5 O17 111.78(14) . . ?
O19 S5 C80 107.52(14) . . ?
O17 S5 O18 111.38(14) . . ?
O17 S5 C80 106.42(13) . . ?
O14 S4 O13 111.10(14) . . ?
O14 S4 C47 106.45(14) . . ?
O13 S4 C47 106.28(14) . . ?
O15 S4 O14 112.63(14) . . ?
O15 S4 O13 113.00(15) . . ?
O15 S4 C47 106.86(14) . . ?
O11 S3 C41 104.96(14) . . ?
O10 S3 O11 111.46(15) . . ?
O10 S3 O9 113.97(14) . . ?
O10 S3 C41 107.72(14) . . ?
O9 S3 O11 111.82(15) . . ?
O9 S3 C41 106.28(14) . . ?
O21 S6 C86 105.33(14) . . ?
O22 S6 O21 111.68(14) . . ?
O22 S6 O23 113.66(14) . . ?
O22 S6 C86 106.30(14) . . ?
O23 S6 O21 112.61(14) . . ?
O23 S6 C86 106.55(14) . . ?
O6 S2 O5 112.17(14) . . ?
O6 S2 C8 107.34(14) . . ?
O5 S2 C8 106.53(14) . . ?
O7 S2 O6 112.63(15) . . ?
O7 S2 O5 111.57(14) . . ?
O7 S2 C8 106.12(14) . . ?
O30 S8 C96 107.23(15) . . ?
O31 S8 O30 111.77(15) . . ?
O31 S8 C96 106.45(16) . . ?
O29 S8 O30 113.01(17) . . ?
O29 S8 O31 111.41(15) . . ?
O29 S8 C96 106.52(16) . . ?
O27 S7 C90 106.01(16) . . ?
O27 S7 O25 111.82(17) . . ?
O26 S7 O27 112.22(17) . . ?
O26 S7 C90 106.47(16) . . ?
O26 S7 O25 113.87(18) . . ?
O25 S7 C90 105.76(16) . . ?
C87 O24 H24A 109.0 . . ?
C42 O12 H12 109.1 . . ?
C91 O28 H28A 108.9 . . ?
C9 O8 H8 109.1 . . ?
C81 O20 H20A 109.5 . . ?
C3 O4 H4 109.5 . . ?
H15A N15 H15B 120.0 . . ?
C78 N15 H15A 120.0 . . ?
C78 N15 H15B 120.0 . . ?
C84 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C80 C79 C84 120.4(3) . . ?
C48 O16 H16C 108.5 . . ?
H16A N16 H16B 120.0 . . ?
C78 N16 H16A 120.0 . . ?
C78 N16 H16B 120.0 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C45 120.7(3) . . ?
C45 C46 H46 119.7 . . ?
C97 O32 H32 109.4 . . ?
H10A N10 H10B 120.0 . . ?
C57 N10 H10A 120.0 . . ?
C57 N10 H10B 120.0 . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.2(3) . . ?
C6 C1 H1 119.4 . . ?
C51 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C51 121.3(3) . . ?
H6A N6 H6B 120.0 . . ?
C32 N6 H6A 120.0 . . ?
C32 N6 H6B 120.0 . . ?
O20 C81 C82 123.2(3) . . ?
O20 C81 C80 117.4(3) . . ?
C82 C81 C80 119.3(3) . . ?
H3A N3 H3B 120.0 . . ?
C25 N3 H3A 120.0 . . ?
C25 N3 H3B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C71 N14 H14A 120.0 . . ?
C71 N14 H14B 120.0 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.4(3) . . ?
C68 C67 H67 120.3 . . ?
O8 C9 C8 117.2(3) . . ?
O8 C9 C10 123.4(3) . . ?
C10 C9 C8 119.4(3) . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C6 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
C43 C44 C45 118.7(3) . . ?
C49 C44 C43 123.3(3) . . ?
C49 C44 C45 118.0(3) . . ?
N12 C64 C61 118.2(3) . . ?
N11 C64 N12 123.6(3) . . ?
N11 C64 C61 118.2(3) . . ?
C9 C8 S2 121.5(2) . . ?
C7 C8 S2 117.7(2) . . ?
C7 C8 C9 120.7(3) . . ?
C64 N12 H12A 120.0 . . ?
C64 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C56 C51 C50 122.5(3) . . ?
C56 C51 C52 117.4(3) . . ?
C52 C51 C50 120.1(3) . . ?
H2A N2 H2B 120.0 . . ?
C18 N2 H2A 120.0 . . ?
C18 N2 H2B 120.0 . . ?
C58 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C62 C63 C58 121.9(3) . . ?
C46 C47 S4 119.2(3) . . ?
C46 C47 C48 119.8(3) . . ?
C48 C47 S4 120.9(2) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 C44 121.3(3) . . ?
C42 C43 H43 119.3 . . ?
C87 C88 H88 119.1 . . ?
C87 C88 C83 121.7(3) . . ?
C83 C88 H88 119.1 . . ?
C33 C11 C19 110.9(2) . . ?
C33 C11 C12 105.6(2) . . ?
C33 C11 C26 114.1(2) . . ?
C12 C11 C19 113.0(2) . . ?
C26 C11 C19 104.1(2) . . ?
C26 C11 C12 109.4(2) . . ?
C4 C5 C6 117.9(3) . . ?
C10 C5 C6 118.5(3) . . ?
C10 C5 C4 123.6(3) . . ?
C63 C58 C50 119.1(3) . . ?
C59 C58 C63 117.7(3) . . ?
C59 C58 C50 123.1(3) . . ?
H5A N5 H5B 120.0 . . ?
C32 N5 H5A 120.0 . . ?
C32 N5 H5B 120.0 . . ?
C90 C89 H89 119.5 . . ?
C90 C89 C94 120.9(3) . . ?
C94 C89 H89 119.5 . . ?
H9A N9 H9B 120.0 . . ?
C57 N9 H9A 120.0 . . ?
C57 N9 H9B 120.0 . . ?
O4 C3 C2 116.8(3) . . ?
O4 C3 C4 124.1(3) . . ?
C4 C3 C2 119.1(3) . . ?
C38 C33 C11 119.7(3) . . ?
C34 C33 C11 123.0(3) . . ?
C34 C33 C38 117.2(3) . . ?
N10 C57 N9 119.9(3) . . ?
N10 C57 C54 120.9(3) . . ?
N9 C57 C54 119.3(3) . . ?
N3 C25 N4 121.5(3) . . ?
N3 C25 C22 119.1(3) . . ?
N4 C25 C22 119.4(3) . . ?
O16 C48 C47 117.1(3) . . ?
O16 C48 C49 122.7(3) . . ?
C49 C48 C47 120.1(3) . . ?
C25 N4 H4A 120.0 . . ?
C25 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C1 C2 S1 117.1(2) . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 S1 122.4(2) . . ?
C62 C61 C64 119.5(3) . . ?
C60 C61 C64 120.1(3) . . ?
C60 C61 C62 120.5(3) . . ?
C89 C90 S7 119.3(3) . . ?
C89 C90 C91 120.3(3) . . ?
C91 C90 S7 120.3(2) . . ?
C84 C85 H85 119.5 . . ?
C86 C85 H85 119.5 . . ?
C86 C85 C84 121.0(3) . . ?
C77 C72 C50 122.3(3) . . ?
C77 C72 C73 117.0(3) . . ?
C73 C72 C50 120.7(3) . . ?
O24 C87 C88 122.5(3) . . ?
O24 C87 C86 117.7(3) . . ?
C88 C87 C86 119.8(3) . . ?
C63 C62 C61 119.2(3) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C85 C84 C79 122.1(3) . . ?
C83 C84 C79 119.0(3) . . ?
C83 C84 C85 118.9(3) . . ?
O12 C42 C43 122.4(3) . . ?
O12 C42 C41 118.2(3) . . ?
C43 C42 C41 119.3(3) . . ?
C75 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C73 C74 C75 121.2(3) . . ?
C85 C86 S6 120.1(2) . . ?
C85 C86 C87 119.8(3) . . ?
C87 C86 S6 120.1(2) . . ?
C96 C95 H95 119.8 . . ?
C96 C95 C94 120.5(3) . . ?
C94 C95 H95 119.8 . . ?
C74 C75 C78 121.0(3) . . ?
C76 C75 C74 117.9(3) . . ?
C76 C75 C78 121.1(3) . . ?
C75 C76 H76 119.6 . . ?
C75 C76 C77 120.8(3) . . ?
C77 C76 H76 119.6 . . ?
H1A N1 H1B 120.0 . . ?
C18 N1 H1A 120.0 . . ?
C18 N1 H1B 120.0 . . ?
C44 C49 H49 119.4 . . ?
C48 C49 C44 121.2(3) . . ?
C48 C49 H49 119.4 . . ?
C45 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C41 C40 C45 121.5(3) . . ?
C51 C50 C58 111.5(2) . . ?
C72 C50 C51 108.7(2) . . ?
C72 C50 C58 108.4(2) . . ?
C65 C50 C51 108.1(2) . . ?
C65 C50 C58 108.5(2) . . ?
C65 C50 C72 111.6(2) . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C1 C6 C7 120.7(3) . . ?
C1 C6 C5 119.6(3) . . ?
C7 C6 C5 119.6(3) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.1(3) . . ?
C53 C52 H52 119.4 . . ?
C5 C4 H4C 119.2 . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4C 119.2 . . ?
C46 C45 C44 120.1(3) . . ?
C40 C45 C46 120.8(3) . . ?
C40 C45 C44 119.1(3) . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.0(3) . . ?
C60 C59 H59 119.5 . . ?
C9 C10 C5 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C21 C22 C25 121.2(3) . . ?
C21 C22 C23 118.9(3) . . ?
C23 C22 C25 119.8(3) . . ?
C42 C41 S3 122.6(2) . . ?
C40 C41 S3 117.4(2) . . ?
C40 C41 C42 120.0(3) . . ?
H13A N13 H13B 120.0 . . ?
C71 N13 H13A 120.0 . . ?
C71 N13 H13B 120.0 . . ?
C64 N11 H11A 120.0 . . ?
C64 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
O28 C91 C90 118.1(3) . . ?
O28 C91 C92 122.2(3) . . ?
C92 C91 C90 119.7(3) . . ?
C16 C15 C18 119.5(3) . . ?
C14 C15 C18 121.4(3) . . ?
C14 C15 C16 119.0(3) . . ?
N6 C32 N5 121.5(3) . . ?
N6 C32 C29 119.6(3) . . ?
N5 C32 C29 118.8(3) . . ?
C53 C54 C57 120.8(3) . . ?
C55 C54 C57 120.9(3) . . ?
C55 C54 C53 118.3(3) . . ?
C81 C82 H82 119.4 . . ?
C81 C82 C83 121.1(3) . . ?
C83 C82 H82 119.4 . . ?
C67 C66 H66 119.3 . . ?
C67 C66 C65 121.3(3) . . ?
C65 C66 H66 119.3 . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C65 120.7(3) . . ?
C65 C70 H70 119.6 . . ?
C72 C77 C76 121.7(3) . . ?
C72 C77 H77 119.2 . . ?
C76 C77 H77 119.2 . . ?
C88 C83 C84 118.8(3) . . ?
C88 C83 C82 122.2(3) . . ?
C82 C83 C84 119.1(3) . . ?
C20 C19 C11 121.0(3) . . ?
C24 C19 C11 121.4(3) . . ?
C24 C19 C20 117.5(3) . . ?
C70 C69 H69 119.7 . . ?
C70 C69 C68 120.5(3) . . ?
C68 C69 H69 119.7 . . ?
C52 C53 C54 121.0(3) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C66 C65 C50 119.3(3) . . ?
C70 C65 C50 122.4(3) . . ?
C70 C65 C66 118.0(3) . . ?
C79 C80 S5 120.2(2) . . ?
C79 C80 C81 121.0(3) . . ?
C81 C80 S5 118.8(2) . . ?
C95 C96 S8 119.4(3) . . ?
C95 C96 C97 120.9(3) . . ?
C97 C96 S8 119.7(3) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
N15 C78 C75 120.5(3) . . ?
N16 C78 N15 120.5(3) . . ?
N16 C78 C75 119.0(3) . . ?
C67 C68 C71 119.2(3) . . ?
C69 C68 C67 119.9(3) . . ?
C69 C68 C71 121.0(3) . . ?
C30 C29 C32 120.7(3) . . ?
C28 C29 C32 120.1(3) . . ?
C28 C29 C30 119.1(3) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C12 121.1(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C28 C27 C26 121.6(3) . . ?
C17 C12 C11 123.3(3) . . ?
C17 C12 C13 117.4(3) . . ?
C13 C12 C11 119.2(3) . . ?
N14 C71 C68 118.2(3) . . ?
N13 C71 N14 123.6(3) . . ?
N13 C71 C68 118.2(3) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N2 C18 N1 121.4(3) . . ?
N2 C18 C15 120.9(3) . . ?
N1 C18 C15 117.7(3) . . ?
C27 C26 C11 120.7(3) . . ?
C31 C26 C11 121.5(3) . . ?
C31 C26 C27 117.7(3) . . ?
C89 C94 C95 121.9(3) . . ?
C89 C94 C93 118.8(3) . . ?
C95 C94 C93 119.3(3) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 121.7(3) . . ?
C37 C38 H38 119.1 . . ?
C72 C73 H73 119.3 . . ?
C74 C73 C72 121.4(3) . . ?
C74 C73 H73 119.3 . . ?
C92 C93 C94 119.0(3) . . ?
C92 C93 C98 122.7(3) . . ?
C98 C93 C94 118.2(3) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C61 C60 C59 119.5(3) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C19 C24 C23 121.7(3) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
H8A N8 H8B 120.0 . . ?
C39 N8 H8A 120.0 . . ?
C39 N8 H8B 120.0 . . ?
O32 C97 C96 117.8(3) . . ?
O32 C97 C98 123.0(3) . . ?
C98 C97 C96 119.2(3) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 C30 121.1(3) . . ?
C26 C31 H31 119.5 . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C91 C92 C93 121.1(3) . . ?
C91 C92 H92 119.4 . . ?
C93 C92 H92 119.4 . . ?
C37 C36 C39 121.5(3) . . ?
C35 C36 C37 118.7(3) . . ?
C35 C36 C39 119.8(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C93 C98 H98 119.1 . . ?
C97 C98 C93 121.8(3) . . ?
C97 C98 H98 119.1 . . ?
N8 C39 C36 120.6(3) . . ?
N7 C39 N8 120.2(3) . . ?
N7 C39 C36 119.2(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C39 N7 H7A 120.0 . . ?
C39 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
H33A O33 H33B 104.4 . . ?
H69A O69 H69B 104.5 . . ?
H3AA O3AA H3AB 104.6 . . ?
H36A O36 H36B 104.6 . . ?
H47A O47 H47B 104.5 . . ?
H51A O51 H51B 104.4 . . ?
H42A O42 H42B 104.6 . . ?
H43A O43 H43B 104.6 . . ?
H56A O56 H56B 104.5 . . ?
H49A O49 H49B 104.6 . . ?
H48A O48 H48B 104.4 . . ?
H58A O58 H58B 104.5 . . ?
H52A O52 H52B 104.4 . . ?
H59A O59 H59B 104.4 . . ?
H57A O57 H57B 104.5 . . ?
H38A O38 H38B 109.6 . . ?
H46A O46 H46B 104.6 . . ?
H53A O53 H53B 104.6 . . ?
H44A O44 H44B 104.6 . . ?
H54A O54 H54B 109.6 . . ?
H61A O61 H61B 104.4 . . ?
H60A O60 H60B 104.5 . . ?
H34A O34 H34B 104.6 . . ?
H55A O55 H55B 109.5 . . ?
H70A O70 H70B 104.5 . . ?
H62A O62 H62B 104.5 . . ?
H72A O72 H72B 104.5 . . ?
H64A O64 H64B 104.6 . . ?
H67A O67 H67B 109.6 . . ?
H66A O66 H66B 104.7 . . ?
H50A O50 H50B 104.5 . . ?
H41A O41 H41B 104.5 . . ?
H37A O37 H37B 104.4 . . ?
H71A O71 H71B 104.5 . . ?
H39A O39 H39B 104.2 . . ?
H45A O45 H45B 104.5 . . ?
H40A O40 H40B 104.5 . . ?
H68A O68 H68B 101.1 . . ?
H65A O65 H65B 104.4 . . ?
H63A O63 H63B 104.5 . . ?
H54C O54A H54D 104.4 . . ?
H67C O67A H67D 104.5 . . ?
H5AA O5A H5AB 104.5 . . ?
H49C O49A H49D 104.4 . . ?
H68C O68A H68D 104.5 . . ?
H63C O63A H63D 104.5 . . ?
H40C O40A H40D 104.5 . . ?
H37C O37A H37D 104.5 . . ?
H71C O71A H71D 104.5 . . ?
H34C O34A H34D 104.5 . . ?
H41C O41A H41D 104.5 . . ?
H62C O62A H62D 104.5 . . ?
H68E O68B H68F 104.5 . . ?
H65C O65B H65D 104.5 . . ?
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
S1 O3 1.464(2) . ?
S1 O2 1.466(2) . ?
S1 O1 1.440(2) . ?
S1 C2 1.765(3) . ?
S5 O18 1.462(2) . ?
S5 O19 1.455(2) . ?
S5 O17 1.456(2) . ?
S5 C80 1.778(3) . ?
S4 O14 1.455(2) . ?
S4 O13 1.466(2) . ?
S4 O15 1.446(2) . ?
S4 C47 1.769(3) . ?
S3 O11 1.466(2) . ?
S3 O10 1.444(2) . ?
S3 O9 1.454(2) . ?
S3 C41 1.773(3) . ?
S6 O21 1.465(2) . ?
S6 O22 1.449(2) . ?
S6 O23 1.454(2) . ?
S6 C86 1.774(3) . ?
S2 O6 1.459(2) . ?
S2 O5 1.461(2) . ?
S2 O7 1.456(2) . ?
S2 C8 1.770(3) . ?
S8 O30 1.460(2) . ?
S8 O31 1.459(3) . ?
S8 O29 1.453(3) . ?
S8 C96 1.770(3) . ?
S7 O27 1.454(3) . ?
S7 O26 1.453(3) . ?
S7 C90 1.770(3) . ?
S7 O25 1.465(3) . ?
O24 H24A 0.8401 . ?
O24 C87 1.352(4) . ?
O12 H12 0.8399 . ?
O12 C42 1.357(4) . ?
O28 H28A 0.8401 . ?
O28 C91 1.360(4) . ?
O8 H8 0.8403 . ?
O8 C9 1.354(4) . ?
O20 H20A 0.8400 . ?
O20 C81 1.360(4) . ?
O4 H4 0.8400 . ?
O4 C3 1.346(4) . ?
N15 H15A 0.8800 . ?
N15 H15B 0.8800 . ?
N15 C78 1.307(4) . ?
C79 H79 0.9500 . ?
C79 C84 1.424(4) . ?
C79 C80 1.361(4) . ?
O16 H16C 0.8398 . ?
O16 C48 1.363(4) . ?
N16 H16A 0.8800 . ?
N16 H16B 0.8800 . ?
N16 C78 1.301(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.369(4) . ?
C46 C45 1.410(4) . ?
O32 H32 0.8400 . ?
O32 C97 1.361(4) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C57 1.301(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.363(4) . ?
C1 C6 1.404(4) . ?
C56 H56 0.9500 . ?
C56 C51 1.395(4) . ?
C56 C55 1.393(4) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C32 1.308(4) . ?
C81 C82 1.369(4) . ?
C81 C80 1.430(4) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C25 1.313(4) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C71 1.310(4) . ?
C67 H67 0.9500 . ?
C67 C66 1.385(4) . ?
C67 C68 1.392(5) . ?
C9 C8 1.425(4) . ?
C9 C10 1.385(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.355(5) . ?
C7 C6 1.407(4) . ?
C44 C43 1.415(4) . ?
C44 C49 1.412(4) . ?
C44 C45 1.420(5) . ?
C64 N12 1.305(4) . ?
C64 C61 1.499(4) . ?
C64 N11 1.303(4) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
C51 C50 1.551(4) . ?
C51 C52 1.401(4) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C18 1.303(5) . ?
C63 H63 0.9500 . ?
C63 C58 1.402(4) . ?
C63 C62 1.377(5) . ?
C47 C48 1.418(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.377(4) . ?
C88 H88 0.9500 . ?
C88 C87 1.358(5) . ?
C88 C83 1.416(4) . ?
C11 C33 1.544(4) . ?
C11 C19 1.558(4) . ?
C11 C12 1.547(4) . ?
C11 C26 1.546(4) . ?
C5 C6 1.429(5) . ?
C5 C4 1.420(4) . ?
C5 C10 1.408(5) . ?
C58 C50 1.551(4) . ?
C58 C59 1.391(4) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C32 1.311(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.365(5) . ?
C89 C94 1.414(4) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C57 1.311(5) . ?
C3 C2 1.427(5) . ?
C3 C4 1.378(5) . ?
C33 C38 1.400(5) . ?
C33 C34 1.390(4) . ?
C57 C54 1.488(4) . ?
C25 N4 1.314(4) . ?
C25 C22 1.482(4) . ?
C48 C49 1.378(5) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C61 C62 1.390(4) . ?
C61 C60 1.386(4) . ?
C90 C91 1.418(5) . ?
C85 H85 0.9500 . ?
C85 C84 1.424(4) . ?
C85 C86 1.367(4) . ?
C72 C50 1.550(4) . ?
C72 C77 1.390(4) . ?
C72 C73 1.401(4) . ?
C87 C86 1.437(4) . ?
C62 H62 0.9500 . ?
C84 C83 1.421(4) . ?
C42 C41 1.429(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.392(4) . ?
C74 C73 1.381(4) . ?
C95 H95 0.9500 . ?
C95 C96 1.359(5) . ?
C95 C94 1.419(5) . ?
C75 C76 1.390(5) . ?
C75 C78 1.487(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.391(4) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C18 1.317(5) . ?
C49 H49 0.9500 . ?
C40 H40 0.9500 . ?
C40 C45 1.409(4) . ?
C40 C41 1.361(4) . ?
C50 C65 1.547(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C21 C20 1.390(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(4) . ?
C4 H4C 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.396(5) . ?
C10 H10 0.9500 . ?
C22 C23 1.389(4) . ?
N13 H13A 0.8800 . ?
N13 H13B 0.8800 . ?
N13 C71 1.296(4) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
C91 C92 1.376(5) . ?
C15 C18 1.482(5) . ?
C15 C16 1.392(5) . ?
C15 C14 1.390(5) . ?
C32 C29 1.485(5) . ?
C54 C53 1.392(5) . ?
C54 C55 1.387(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.419(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.399(4) . ?
C70 H70 0.9500 . ?
C70 C69 1.379(4) . ?
C70 C65 1.398(4) . ?
C77 H77 0.9500 . ?
C19 C20 1.391(4) . ?
C19 C24 1.388(4) . ?
C69 H69 0.9500 . ?
C69 C68 1.382(5) . ?
C53 H53 0.9500 . ?
C96 C97 1.422(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.392(4) . ?
C30 C31 1.402(5) . ?
C68 C71 1.493(4) . ?
C29 C28 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C12 1.392(4) . ?
C17 C16 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.392(5) . ?
C27 C28 1.385(5) . ?
C12 C13 1.402(5) . ?
C20 H20 0.9500 . ?
C26 C31 1.385(5) . ?
C94 C93 1.424(5) . ?
C55 H55 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.374(5) . ?
C73 H73 0.9500 . ?
C93 C92 1.405(5) . ?
C93 C98 1.416(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(5) . ?
C60 H60 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.390(5) . ?
C24 H24 0.9500 . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C39 1.312(5) . ?
C97 C98 1.368(5) . ?
C31 H31 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.392(5) . ?
C92 H92 0.9500 . ?
C36 C39 1.478(5) . ?
C36 C35 1.387(5) . ?
C16 H16 0.9500 . ?
C98 H98 0.9500 . ?
C39 N7 1.309(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(5) . ?
C28 H28 0.9500 . ?
C13 H13 0.9500 . ?
C35 H35 0.9500 . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
O33 H33A 0.8698 . ?
O33 H33B 0.8694 . ?
O69 H69A 0.8708 . ?
O69 H69B 0.8700 . ?
O3AA H3AA 0.8697 . ?
O3AA H3AB 0.8697 . ?
O36 H36A 0.8692 . ?
O36 H36B 0.8694 . ?
O47 H47A 0.8695 . ?
O47 H47B 0.8700 . ?
O51 H51A 0.8723 . ?
O51 H51B 0.8702 . ?
O42 H42A 0.8700 . ?
O42 H42B 0.8700 . ?
O43 H43A 0.8698 . ?
O43 H43B 0.8697 . ?
O56 H56A 0.8693 . ?
O56 H56B 0.8685 . ?
O49 H49A 0.8700 . ?
O49 H49B 0.8696 . ?
O48 H48A 0.8712 . ?
O48 H48B 0.8721 . ?
O58 H58A 0.8694 . ?
O58 H58B 0.8720 . ?
O52 H52A 0.8701 . ?
O52 H52B 0.8712 . ?
O59 H59A 0.8699 . ?
O59 H59B 0.8691 . ?
O57 H57A 0.8688 . ?
O57 H57B 0.8704 . ?
O38 H38A 0.8696 . ?
O38 H38B 0.8694 . ?
O46 H46A 0.8697 . ?
O46 H46B 0.8711 . ?
O53 H53A 0.8703 . ?
O53 H53B 0.8697 . ?
O44 H44A 0.8706 . ?
O44 H44B 0.8696 . ?
O54 H54A 0.8722 . ?
O54 H54B 0.8682 . ?
O61 H61A 0.8695 . ?
O61 H61B 0.8704 . ?
O60 H60A 0.8704 . ?
O60 H60B 0.8693 . ?
O34 H34A 0.8698 . ?
O34 H34B 0.8710 . ?
O55 H55A 0.8708 . ?
O55 H55B 0.8694 . ?
O70 H70A 0.8707 . ?
O70 H70B 0.8686 . ?
O62 H62A 0.8699 . ?
O62 H62B 0.8703 . ?
O72 H72A 0.8706 . ?
O72 H72B 0.8707 . ?
O64 H64A 0.8687 . ?
O64 H64B 0.8704 . ?
O67 H67A 0.8693 . ?
O67 H67B 0.8708 . ?
O66 H66A 0.8682 . ?
O66 H66B 0.8700 . ?
O50 H50A 0.8695 . ?
O50 H50B 0.8699 . ?
O41 H41A 0.8707 . ?
O41 H41B 0.8699 . ?
O37 H37A 0.8704 . ?
O37 H37B 0.8699 . ?
O71 H71A 0.8701 . ?
O71 H71B 0.8696 . ?
O39 H39A 0.8712 . ?
O39 H39B 0.8713 . ?
O45 H45A 0.8694 . ?
O45 H45B 0.8702 . ?
O40 H40A 0.8695 . ?
O40 H40B 0.8698 . ?
O68 H68A 0.8902 . ?
O68 H68B 0.8914 . ?
O65 H65A 0.8703 . ?
O65 H65B 0.8707 . ?
O63 H63A 0.8708 . ?
O63 H63B 0.8691 . ?
O54A H54C 0.8699 . ?
O54A H54D 0.8706 . ?
O67A H67C 0.8702 . ?
O67A H67D 0.8704 . ?
O5A H5AA 0.8693 . ?
O5A H5AB 0.8699 . ?
O49A H49C 0.8713 . ?
O49A H49D 0.8701 . ?
O68A H68C 0.8698 . ?
O68A H68D 0.8701 . ?
O63A H63C 0.8698 . ?
O63A H63D 0.8697 . ?
O40A H40C 0.8704 . ?
O40A H40D 0.8680 . ?
O37A H37C 0.8704 . ?
O37A H37D 0.8701 . ?
O71A H71C 0.8697 . ?
O71A H71D 0.8698 . ?
O34A H34C 0.8696 . ?
O34A H34D 0.8700 . ?
O41A H41C 0.8699 . ?
O41A H41D 0.8699 . ?
O62A H62C 0.8712 . ?
O62A H62D 0.8693 . ?
O68B H68E 0.8699 . ?
O68B H68F 0.8698 . ?
O65B H65C 0.8703 . ?
O65B H65D 0.8696 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O24 H24A O22 0.84 2.17 2.926(3) 149.0 . yes
O12 H12 O9 0.84 2.29 3.029(3) 146.8 . yes
O28 H28A O25 0.84 2.22 2.960(4) 147.3 . yes
O8 H8 O38 0.84 1.76 2.578(4) 165.6 2_676 yes
O20 H20A O3 0.84 1.92 2.725(3) 159.2 2_566 yes
O4 H4 O36 0.84 1.89 2.711(4) 167.3 . yes
N15 H15A O20 0.88 2.46 3.096(4) 130.0 1_565 yes
N15 H15A O19 0.88 2.44 3.153(4) 138.1 1_565 yes
N15 H15B O33 0.88 2.02 2.844(4) 154.5 2_576 yes
O16 H16C O49 0.84 1.84 2.669(4) 169.5 . yes
N16 H16A O20 0.88 2.58 3.200(4) 127.7 1_565 yes
N16 H16A O17 0.88 2.06 2.891(4) 156.4 1_565 yes
N16 H16B O8 0.88 2.17 3.001(4) 157.6 2_676 yes
O32 H32 O25 0.84 2.15 2.923(4) 153.4 2_567 yes
N10 H10A O15 0.88 2.34 2.993(4) 130.8 . yes
N10 H10A O16 0.88 2.55 3.199(4) 131.2 . yes
N10 H10B O33 0.88 1.97 2.800(4) 155.9 2_676 yes
N6 H6A O5 0.88 2.02 2.831(4) 152.0 1_545 yes
N6 H6B O3 0.88 2.03 2.875(4) 160.7 1_645 yes
N3 H3A O14 0.88 2.10 2.911(4) 153.3 1_655 yes
N3 H3B O9 0.88 1.96 2.822(4) 166.0 . yes
N14 H14A O29 0.88 2.15 3.007(4) 164.7 1_655 yes
N14 H14B O2 0.88 2.00 2.849(4) 163.2 2_676 yes
N12 H12A O18 0.88 2.19 3.061(4) 169.3 . yes
N12 H12B O11 0.88 1.97 2.845(4) 170.8 2_666 yes
N2 H2A O6 0.88 2.22 2.867(4) 129.9 . yes
N2 H2B O3AA 0.88 2.13 2.880(4) 143.3 2_666 yes
N5 H5A O7 0.88 2.06 2.929(4) 168.8 1_545 yes
N5 H5B O27 0.88 1.99 2.826(4) 158.8 2_666 yes
N9 H9A O14 0.88 2.12 2.930(4) 153.2 . yes
N9 H9A O15 0.88 2.58 3.181(4) 126.3 . yes
N9 H9B O16 0.88 2.27 3.072(4) 151.2 2_666 yes
N4 H4A O13 0.88 2.26 3.125(4) 166.8 1_655 yes
N4 H4B O21 0.88 1.99 2.808(4) 154.5 2_666 yes
N1 H1A O5 0.88 2.09 2.881(4) 149.2 . yes
N13 H13A O31 0.88 1.98 2.813(4) 157.7 1_655 yes
N13 H13B O25 0.88 1.95 2.819(4) 167.4 . yes
N11 H11A O17 0.88 1.99 2.840(4) 160.7 . yes
N11 H11B O22 0.88 1.92 2.788(4) 170.5 1_655 yes
N8 H8A O30 0.88 2.33 3.066(4) 141.0 1_754 yes
N8 H8B O3AA 0.88 2.03 2.847(4) 154.3 2_766 yes
N7 H7A O31 0.88 2.04 2.866(4) 155.5 1_754 yes
N7 H7B O62 0.88 2.52 3.130(11) 126.8 2_775 yes
O33 H33A O1 0.87 1.91 2.721(3) 155.2 . yes
O33 H33B O10 0.87 1.87 2.728(3) 168.9 1_465 yes
O69 H69A O30 0.87 2.00 2.829(4) 159.3 2_567 yes
O69 H69B O28 0.87 1.91 2.713(4) 153.7 . yes
O3AA H3AA O26 0.87 1.91 2.737(4) 159.3 . yes
O3AA H3AB O23 0.87 1.93 2.787(3) 166.7 1_655 yes
O36 H36A O15 0.87 1.97 2.814(4) 164.7 2_676 yes
O36 H36B O19 0.87 2.05 2.857(4) 153.3 2_566 yes
O47 H47A O19 0.87 2.18 3.046(3) 171.1 2_656 yes
O47 H47B O12 0.87 1.96 2.827(4) 172.7 . yes
O51 H51A O53 0.87 1.93 2.793(5) 172.1 . yes
O51 H51B O13 0.87 2.05 2.897(4) 166.0 . yes
O42 H42A O6 0.87 1.96 2.832(4) 174.0 . yes
O42 H42B O69 0.87 1.88 2.739(4) 168.4 2_666 yes
O43 H43A O34 0.87 1.95 2.789(7) 160.4 1_655 yes
O43 H43A O34A 0.87 2.03 2.856(13) 157.5 1_655 yes
O43 H43B O42 0.87 1.97 2.829(5) 168.5 . yes
O56 H56A O57 0.87 2.00 2.825(5) 158.2 . yes
O56 H56B O47 0.87 1.96 2.815(4) 168.3 2_666 yes
O49 H49A O46 0.87 1.85 2.699(5) 166.8 2_766 yes
O49 H49B O50 0.87 2.08 2.934(9) 165.1 . yes
O48 H48A O13 0.87 1.96 2.827(4) 172.5 2_766 yes
O48 H48B O47 0.87 1.97 2.824(4) 164.5 . yes
O58 H58A O59 0.87 1.98 2.844(4) 175.0 . yes
O58 H58B O48 0.87 1.91 2.775(4) 169.1 1_455 yes
O52 H52A O46 0.87 1.96 2.826(5) 175.7 1_455 yes
O52 H52B O54 0.87 1.86 2.725(6) 175.5 2_676 yes
O52 H52B O54A 0.87 2.23 3.032(17) 153.1 2_676 yes
O59 H59A O48 0.87 1.93 2.797(4) 173.0 2_656 yes
O59 H59B O18 0.87 1.99 2.858(3) 172.0 . yes
O57 H57A O53 0.87 1.93 2.755(5) 157.7 2_676 yes
O57 H57B O59 0.87 1.98 2.806(5) 157.4 2_566 yes
O38 H38A O56 0.87 1.94 2.788(4) 166.3 . yes
O38 H38B O60 0.87 1.87 2.727(4) 169.3 1_665 yes
O46 H46A O57 0.87 1.93 2.791(5) 170.0 1_655 yes
O46 H46B O11 0.87 1.90 2.747(4) 163.5 . yes
O53 H53A O50 0.87 2.27 3.136(11) 176.4 1_565 yes
O53 H53A O5A 0.87 1.68 2.38(2) 136.6 1_565 yes
O53 H53B O60 0.87 1.98 2.767(6) 150.8 2_566 yes
O44 H44A O43 0.87 1.91 2.739(7) 157.5 . yes
O44 H44B O45 0.87 1.87 2.731(13) 171.1 . yes
O54 H54A O18 0.87 2.05 2.907(5) 166.1 1_665 yes
O54 H54B O51 0.87 1.86 2.722(5) 171.6 . yes
O61 H61A O27 0.87 1.87 2.736(6) 171.1 . yes
O61 H61B O64 0.87 2.08 2.831(7) 144.3 2_676 yes
O60 H60A O58 0.87 1.94 2.785(6) 162.6 1_455 yes
O60 H60B O21 0.87 1.89 2.750(4) 171.5 . yes
O34 H34A O2 0.87 1.96 2.785(6) 157.1 . yes
O34 H34B O67 0.87 1.93 2.761(10) 159.6 . yes
O55 H55A O56 0.87 1.84 2.696(6) 168.4 . yes
O55 H55B O50 0.87 1.91 2.676(10) 146.7 2_666 yes
O55 H55B O49A 0.87 1.85 2.66(3) 154.4 2_666 yes
O70 H70A O69 0.87 1.93 2.758(6) 159.4 . yes
O70 H70B O66 0.87 1.87 2.731(8) 170.3 2_567 yes
O62 H62A O32 0.87 2.01 2.839(14) 159.8 1_664 yes
O62 H62B O61 0.87 2.05 2.759(10) 138.1 2_676 yes
O72 H72A O24 0.87 1.84 2.670(5) 157.9 . yes
O72 H72B O40 0.87 1.94 2.710(8) 146.8 2_566 yes
O64 H64A O63 0.87 1.98 2.753(13) 147.2 . yes
O64 H64A O63A 0.87 2.11 2.96(2) 166.1 . yes
O64 H64B O37 0.87 1.98 2.770(12) 150.3 . yes
O64 H64B O37A 0.87 2.06 2.910(14) 164.7 . yes
O67 H67A O29 0.87 2.25 2.872(7) 128.7 2_576 yes
O66 H66A O41 0.87 2.02 2.830(16) 154.1 2_676 yes
O66 H66A O41A 0.87 2.03 2.731(11) 137.2 2_676 yes
O66 H66B O61 0.87 2.13 2.887(9) 145.8 . yes
O50 H50A O36 0.87 1.92 2.787(7) 176.7 1_545 yes
O50 H50B O53 0.87 2.35 3.136(11) 150.4 1_545 yes
O41 H41A O42 0.87 1.89 2.756(13) 178.4 . yes
O37 H37A O7 0.87 2.05 2.834(8) 149.2 . yes
O71 H71A O70 0.87 1.98 2.825(19) 164.7 2_566 yes
O71 H71B O62 0.87 1.93 2.802(19) 175.6 2_675 yes
O39 H39B O63 0.87 2.32 3.023(16) 137.6 . yes
O45 H45A O39 0.87 1.83 2.657(15) 157.9 1_655 yes
O40 H40B O30 0.87 1.93 2.725(8) 150.5 1_654 yes
O68 H68A O41A 0.89 1.97 2.754(16) 145.8 2_675 yes
O63 H63A O39 0.87 2.33 3.023(16) 136.9 . yes
O54A H54C O36 0.87 2.21 3.048(17) 162.4 2_676 yes
O54A H54D O51 0.87 1.99 2.855(15) 175.4 . yes
O67A H67D O29 0.87 2.41 3.05(2) 130.5 2_576 yes
O49A H49D O55 0.87 2.01 2.66(3) 131.2 2_666 yes
O68A H68C O39 0.87 1.76 2.49(2) 140.1 . yes
O40A H40C O30 0.87 2.16 2.977(16) 155.4 1_654 yes
O40A H40D N7 0.87 2.59 3.158(17) 124.3 1_455 yes
O34A H34D O2 0.87 2.00 2.861(10) 168.1 . yes
O41A H41C O42 0.87 2.17 2.776(9) 126.4 . yes
O41A H41D O68 0.87 1.66 2.500(15) 160.6 1_655 yes
O62A H62C O61 0.87 2.13 2.890(17) 145.2 2_676 yes
O62A H62D O71A 0.87 1.92 2.77(3) 164.6 2_675 yes
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
S4 C47 C48 O16 -2.7(4) . . . . ?
S4 C47 C48 C49 173.9(2) . . . . ?
S8 C96 C97 O32 -1.4(5) . . . . ?
S8 C96 C97 C98 176.2(3) . . . . ?
S7 C90 C91 O28 -0.8(4) . . . . ?
S7 C90 C91 C92 178.5(3) . . . . ?
O24 C87 C86 S6 1.0(4) . . . . ?
O24 C87 C86 C85 179.5(3) . . . . ?
O12 C42 C41 S3 1.1(4) . . . . ?
O12 C42 C41 C40 -179.2(3) . . . . ?
O28 C91 C92 C93 -179.9(3) . . . . ?
O8 C9 C8 S2 -5.1(4) . . . . ?
O8 C9 C8 C7 177.5(3) . . . . ?
O8 C9 C10 C5 178.1(3) . . . . ?
O21 S6 C86 C85 7.5(3) . . . . ?
O21 S6 C86 C87 -174.0(2) . . . . ?
O6 S2 C8 C9 75.7(3) . . . . ?
O6 S2 C8 C7 -106.8(3) . . . . ?
O14 S4 C47 C46 125.7(3) . . . . ?
O14 S4 C47 C48 -51.6(3) . . . . ?
O3 S1 C2 C1 121.9(3) . . . . ?
O3 S1 C2 C3 -57.8(3) . . . . ?
O18 S5 C80 C79 6.5(3) . . . . ?
O18 S5 C80 C81 -171.6(2) . . . . ?
O5 S2 C8 C9 -44.6(3) . . . . ?
O5 S2 C8 C7 132.8(3) . . . . ?
O20 C81 C82 C83 -179.1(3) . . . . ?
O20 C81 C80 S5 -2.8(4) . . . . ?
O20 C81 C80 C79 179.2(3) . . . . ?
O19 S5 C80 C79 -115.0(3) . . . . ?
O19 S5 C80 C81 67.0(3) . . . . ?
O13 S4 C47 C46 7.2(3) . . . . ?
O13 S4 C47 C48 -170.2(2) . . . . ?
O17 S5 C80 C79 125.1(3) . . . . ?
O17 S5 C80 C81 -52.9(3) . . . . ?
O22 S6 C86 C85 126.1(3) . . . . ?
O22 S6 C86 C87 -55.4(3) . . . . ?
O4 C3 C2 S1 -0.4(4) . . . . ?
O4 C3 C2 C1 179.9(3) . . . . ?
O4 C3 C4 C5 179.9(3) . . . . ?
O11 S3 C41 C42 -175.3(3) . . . . ?
O11 S3 C41 C40 5.0(3) . . . . ?
O10 S3 C41 C42 65.8(3) . . . . ?
O10 S3 C41 C40 -113.9(3) . . . . ?
O23 S6 C86 C85 -112.3(3) . . . . ?
O23 S6 C86 C87 66.2(3) . . . . ?
O9 S3 C41 C42 -56.7(3) . . . . ?
O9 S3 C41 C40 123.6(3) . . . . ?
O15 S4 C47 C46 -113.7(3) . . . . ?
O15 S4 C47 C48 68.9(3) . . . . ?
C79 C84 C83 C88 179.2(3) . . . . ?
C79 C84 C83 C82 -1.9(4) . . . . ?
O2 S1 C2 C1 4.6(3) . . . . ?
O2 S1 C2 C3 -175.1(3) . . . . ?
O7 S2 C8 C9 -163.6(2) . . . . ?
O7 S2 C8 C7 13.8(3) . . . . ?
O1 S1 C2 C1 -115.9(3) . . . . ?
O1 S1 C2 C3 64.3(3) . . . . ?
O30 S8 C96 C95 -111.0(3) . . . . ?
O30 S8 C96 C97 68.7(3) . . . . ?
O16 C48 C49 C44 177.6(3) . . . . ?
O27 S7 C90 C89 4.0(3) . . . . ?
O27 S7 C90 C91 -175.8(3) . . . . ?
O31 S8 C96 C95 129.3(3) . . . . ?
O31 S8 C96 C97 -51.0(3) . . . . ?
C46 C47 C48 O16 180.0(3) . . . . ?
C46 C47 C48 C49 -3.5(5) . . . . ?
O32 C97 C98 C93 179.9(3) . . . . ?
N10 C57 C54 C53 171.9(3) . . . . ?
N10 C57 C54 C55 -8.1(5) . . . . ?
C56 C51 C50 C58 -104.6(3) . . . . ?
C56 C51 C50 C72 135.9(3) . . . . ?
C56 C51 C50 C65 14.6(4) . . . . ?
C56 C51 C52 C53 0.6(5) . . . . ?
N6 C32 C29 C30 36.1(5) . . . . ?
N6 C32 C29 C28 -141.9(4) . . . . ?
C81 C82 C83 C88 178.3(3) . . . . ?
C81 C82 C83 C84 -0.6(5) . . . . ?
N3 C25 C22 C21 35.1(5) . . . . ?
N3 C25 C22 C23 -142.5(3) . . . . ?
O26 S7 C90 C89 -115.6(3) . . . . ?
O26 S7 C90 C91 64.5(3) . . . . ?
C67 C66 C65 C50 173.7(3) . . . . ?
C67 C66 C65 C70 -1.0(4) . . . . ?
C67 C68 C71 N14 111.8(4) . . . . ?
C67 C68 C71 N13 -66.4(4) . . . . ?
C44 C43 C42 O12 179.4(3) . . . . ?
C44 C43 C42 C41 0.4(5) . . . . ?
C64 C61 C62 C63 -177.6(3) . . . . ?
C64 C61 C60 C59 178.4(3) . . . . ?
C8 C9 C10 C5 0.4(5) . . . . ?
C8 C7 C6 C1 178.3(3) . . . . ?
C8 C7 C6 C5 1.4(5) . . . . ?
N12 C64 C61 C62 103.6(4) . . . . ?
N12 C64 C61 C60 -77.4(4) . . . . ?
C51 C56 C55 C54 2.2(5) . . . . ?
C51 C50 C65 C66 -81.5(3) . . . . ?
C51 C50 C65 C70 92.9(3) . . . . ?
C51 C52 C53 C54 1.3(5) . . . . ?
C63 C58 C50 C51 158.8(3) . . . . ?
C63 C58 C50 C72 -81.6(3) . . . . ?
C63 C58 C50 C65 39.8(3) . . . . ?
C63 C58 C59 C60 2.8(5) . . . . ?
C47 C46 C45 C44 1.1(4) . . . . ?
C47 C46 C45 C40 178.8(3) . . . . ?
C47 C48 C49 C44 1.2(5) . . . . ?
C43 C44 C49 C48 -177.2(3) . . . . ?
C43 C44 C45 C46 176.1(3) . . . . ?
C43 C44 C45 C40 -1.6(4) . . . . ?
C43 C42 C41 S3 -179.8(2) . . . . ?
C43 C42 C41 C40 -0.1(4) . . . . ?
C88 C87 C86 S6 -178.3(2) . . . . ?
C88 C87 C86 C85 0.2(5) . . . . ?
C11 C33 C38 C37 176.0(3) . . . . ?
C11 C33 C34 C35 -176.8(4) . . . . ?
C11 C19 C20 C21 -179.5(3) . . . . ?
C11 C19 C24 C23 -179.8(3) . . . . ?
C11 C12 C13 C14 173.1(3) . . . . ?
C11 C26 C31 C30 -179.7(3) . . . . ?
C58 C63 C62 C61 -1.0(5) . . . . ?
C58 C50 C65 C66 39.6(3) . . . . ?
C58 C50 C65 C70 -146.0(3) . . . . ?
C58 C59 C60 C61 -0.6(5) . . . . ?
N5 C32 C29 C30 -144.4(3) . . . . ?
N5 C32 C29 C28 37.6(5) . . . . ?
C89 C90 C91 O28 179.3(3) . . . . ?
C89 C90 C91 C92 -1.3(5) . . . . ?
C89 C94 C93 C92 -1.6(5) . . . . ?
C89 C94 C93 C98 176.7(3) . . . . ?
N9 C57 C54 C53 -7.4(5) . . . . ?
N9 C57 C54 C55 172.6(3) . . . . ?
O29 S8 C96 C95 10.3(3) . . . . ?
O29 S8 C96 C97 -170.0(3) . . . . ?
C33 C11 C19 C20 158.9(3) . . . . ?
C33 C11 C19 C24 -24.9(4) . . . . ?
C33 C11 C12 C17 -100.8(3) . . . . ?
C33 C11 C12 C13 79.3(4) . . . . ?
C33 C11 C26 C27 -144.8(3) . . . . ?
C33 C11 C26 C31 39.1(4) . . . . ?
C33 C38 C37 C36 2.2(6) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C57 C54 C53 C52 178.4(3) . . . . ?
C57 C54 C55 C56 179.9(3) . . . . ?
C25 C22 C23 C24 178.8(3) . . . . ?
N4 C25 C22 C21 -145.2(3) . . . . ?
N4 C25 C22 C23 37.2(5) . . . . ?
C2 C1 C6 C7 -174.4(3) . . . . ?
C2 C1 C6 C5 2.5(5) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C90 C89 C94 C95 -178.9(3) . . . . ?
C90 C89 C94 C93 1.1(5) . . . . ?
C90 C91 C92 C93 0.8(5) . . . . ?
C85 C84 C83 C88 -0.6(4) . . . . ?
C85 C84 C83 C82 178.3(3) . . . . ?
C72 C50 C65 C66 159.0(3) . . . . ?
C72 C50 C65 C70 -26.5(4) . . . . ?
C87 C88 C83 C84 1.7(5) . . . . ?
C87 C88 C83 C82 -177.2(3) . . . . ?
C62 C63 C58 C50 174.5(3) . . . . ?
C62 C63 C58 C59 -2.0(5) . . . . ?
C62 C61 C60 C59 -2.6(5) . . . . ?
C84 C79 C80 S5 -177.9(2) . . . . ?
C84 C79 C80 C81 0.1(5) . . . . ?
C84 C85 C86 S6 179.3(2) . . . . ?
C84 C85 C86 C87 0.8(5) . . . . ?
C74 C75 C76 C77 -0.8(5) . . . . ?
C74 C75 C78 N15 161.1(3) . . . . ?
C74 C75 C78 N16 -17.9(5) . . . . ?
C86 C85 C84 C79 179.6(3) . . . . ?
C86 C85 C84 C83 -0.6(5) . . . . ?
C95 C96 C97 O32 178.3(3) . . . . ?
C95 C96 C97 C98 -4.1(5) . . . . ?
C95 C94 C93 C92 178.4(3) . . . . ?
C95 C94 C93 C98 -3.3(5) . . . . ?
C75 C74 C73 C72 1.8(5) . . . . ?
C75 C76 C77 C72 3.3(5) . . . . ?
C76 C75 C78 N15 -18.7(5) . . . . ?
C76 C75 C78 N16 162.2(3) . . . . ?
O25 S7 C90 C89 122.9(3) . . . . ?
O25 S7 C90 C91 -57.0(3) . . . . ?
C49 C44 C43 C42 179.8(3) . . . . ?
C49 C44 C45 C46 -3.3(4) . . . . ?
C49 C44 C45 C40 179.0(3) . . . . ?
C50 C51 C52 C53 -179.7(3) . . . . ?
C50 C58 C59 C60 -173.6(3) . . . . ?
C50 C72 C77 C76 177.7(3) . . . . ?
C50 C72 C73 C74 179.8(3) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C6 C1 C2 S1 179.8(2) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C6 C7 C8 S2 -173.7(2) . . . . ?
C6 C7 C8 C9 3.7(5) . . . . ?
C6 C5 C4 C3 0.8(5) . . . . ?
C6 C5 C10 C9 4.5(5) . . . . ?
C52 C51 C50 C58 75.7(3) . . . . ?
C52 C51 C50 C72 -43.8(3) . . . . ?
C52 C51 C50 C65 -165.1(3) . . . . ?
C4 C5 C6 C1 -2.6(4) . . . . ?
C4 C5 C6 C7 174.3(3) . . . . ?
C4 C5 C10 C9 -175.2(3) . . . . ?
C4 C3 C2 S1 178.3(2) . . . . ?
C4 C3 C2 C1 -1.4(5) . . . . ?
C45 C46 C47 S4 -175.1(2) . . . . ?
C45 C46 C47 C48 2.3(5) . . . . ?
C45 C44 C43 C42 0.5(4) . . . . ?
C45 C44 C49 C48 2.1(4) . . . . ?
C45 C40 C41 S3 178.7(2) . . . . ?
C45 C40 C41 C42 -1.1(5) . . . . ?
C59 C58 C50 C51 -24.9(4) . . . . ?
C59 C58 C50 C72 94.7(3) . . . . ?
C59 C58 C50 C65 -143.8(3) . . . . ?
C10 C9 C8 S2 172.7(2) . . . . ?
C10 C9 C8 C7 -4.7(5) . . . . ?
C10 C5 C6 C1 177.6(3) . . . . ?
C10 C5 C6 C7 -5.4(5) . . . . ?
C10 C5 C4 C3 -179.5(3) . . . . ?
C22 C21 C20 C19 -2.2(6) . . . . ?
C22 C23 C24 C19 0.9(5) . . . . ?
C41 C40 C45 C46 -175.7(3) . . . . ?
C41 C40 C45 C44 1.9(5) . . . . ?
N11 C64 C61 C62 -74.7(4) . . . . ?
N11 C64 C61 C60 104.3(4) . . . . ?
C15 C14 C13 C12 1.9(6) . . . . ?
C32 C29 C28 C27 177.4(3) . . . . ?
C82 C81 C80 S5 175.5(2) . . . . ?
C82 C81 C80 C79 -2.6(5) . . . . ?
C66 C67 C68 C69 2.8(5) . . . . ?
C66 C67 C68 C71 -177.0(3) . . . . ?
C70 C69 C68 C67 -0.5(5) . . . . ?
C70 C69 C68 C71 179.2(3) . . . . ?
C77 C72 C50 C51 139.7(3) . . . . ?
C77 C72 C50 C58 18.3(4) . . . . ?
C77 C72 C50 C65 -101.2(3) . . . . ?
C77 C72 C73 C74 0.6(4) . . . . ?
C83 C88 C87 O24 179.3(3) . . . . ?
C83 C88 C87 C86 -1.4(5) . . . . ?
C19 C11 C33 C38 -43.7(4) . . . . ?
C19 C11 C33 C34 138.5(3) . . . . ?
C19 C11 C12 C17 20.6(4) . . . . ?
C19 C11 C12 C13 -159.3(3) . . . . ?
C19 C11 C26 C27 94.2(3) . . . . ?
C19 C11 C26 C31 -81.9(4) . . . . ?
C69 C70 C65 C50 -171.2(3) . . . . ?
C69 C70 C65 C66 3.3(4) . . . . ?
C69 C68 C71 N14 -67.9(4) . . . . ?
C69 C68 C71 N13 113.8(4) . . . . ?
C53 C54 C55 C56 -0.2(5) . . . . ?
C65 C70 C69 C68 -2.6(5) . . . . ?
C80 C79 C84 C85 -178.1(3) . . . . ?
C80 C79 C84 C83 2.1(4) . . . . ?
C80 C81 C82 C83 2.8(5) . . . . ?
C96 C95 C94 C89 -178.2(3) . . . . ?
C96 C95 C94 C93 1.7(5) . . . . ?
C96 C97 C98 C93 2.5(6) . . . . ?
C30 C29 C28 C27 -0.6(5) . . . . ?
C78 C75 C76 C77 179.0(3) . . . . ?
C68 C67 C66 C65 -2.0(5) . . . . ?
C29 C30 C31 C26 -1.8(6) . . . . ?
C17 C12 C13 C14 -6.8(5) . . . . ?
C27 C26 C31 C30 4.0(5) . . . . ?
C12 C11 C33 C38 79.0(3) . . . . ?
C12 C11 C33 C34 -98.7(4) . . . . ?
C12 C11 C19 C20 40.5(4) . . . . ?
C12 C11 C19 C24 -143.2(3) . . . . ?
C12 C11 C26 C27 -26.8(4) . . . . ?
C12 C11 C26 C31 157.0(3) . . . . ?
C12 C17 C16 C15 -0.7(5) . . . . ?
C20 C21 C22 C25 -178.1(3) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C20 C19 C24 C23 -3.5(5) . . . . ?
C18 C15 C16 C17 175.4(3) . . . . ?
C18 C15 C14 C13 -176.0(4) . . . . ?
C26 C11 C33 C38 -160.9(3) . . . . ?
C26 C11 C33 C34 21.4(4) . . . . ?
C26 C11 C19 C20 -78.0(4) . . . . ?
C26 C11 C19 C24 98.2(3) . . . . ?
C26 C11 C12 C17 136.0(3) . . . . ?
C26 C11 C12 C13 -43.8(4) . . . . ?
C26 C27 C28 C29 2.9(6) . . . . ?
C94 C89 C90 S7 -179.5(2) . . . . ?
C94 C89 C90 C91 0.3(5) . . . . ?
C94 C95 C96 S8 -178.3(2) . . . . ?
C94 C95 C96 C97 2.0(5) . . . . ?
C94 C93 C92 C91 0.6(5) . . . . ?
C94 C93 C98 C97 1.2(5) . . . . ?
C55 C56 C51 C50 178.0(3) . . . . ?
C55 C56 C51 C52 -2.3(5) . . . . ?
C55 C54 C53 C52 -1.5(5) . . . . ?
C38 C33 C34 C35 5.4(6) . . . . ?
C38 C37 C36 C39 -177.0(4) . . . . ?
C38 C37 C36 C35 2.6(6) . . . . ?
C73 C72 C50 C51 -39.4(3) . . . . ?
C73 C72 C50 C58 -160.8(2) . . . . ?
C73 C72 C50 C65 79.6(3) . . . . ?
C73 C72 C77 C76 -3.1(4) . . . . ?
C73 C74 C75 C76 -1.7(5) . . . . ?
C73 C74 C75 C78 178.5(3) . . . . ?
C60 C61 C62 C63 3.4(5) . . . . ?
C34 C33 C38 C37 -6.1(5) . . . . ?
C24 C19 C20 C21 4.1(5) . . . . ?
C31 C30 C29 C32 -178.0(3) . . . . ?
C31 C30 C29 C28 0.0(5) . . . . ?
C37 C36 C39 N8 30.8(6) . . . . ?
C37 C36 C39 N7 -151.1(5) . . . . ?
C37 C36 C35 C34 -3.3(6) . . . . ?
C92 C93 C98 C97 179.4(3) . . . . ?
C16 C15 C18 N2 -145.2(4) . . . . ?
C16 C15 C18 N1 33.8(5) . . . . ?
C16 C15 C14 C13 3.8(6) . . . . ?
C16 C17 C12 C11 -173.7(3) . . . . ?
C16 C17 C12 C13 6.1(5) . . . . ?
C98 C93 C92 C91 -177.6(3) . . . . ?
C39 C36 C35 C34 176.3(4) . . . . ?
C14 C15 C18 N2 34.6(5) . . . . ?
C14 C15 C18 N1 -146.4(4) . . . . ?
C14 C15 C16 C17 -4.4(5) . . . . ?
C28 C27 C26 C11 179.1(3) . . . . ?
C28 C27 C26 C31 -4.6(5) . . . . ?
C35 C36 C39 N8 -148.8(4) . . . . ?
C35 C36 C39 N7 29.3(7) . . . . ?
