# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cu_0821_9_0m
_database_code_depnum_ccdc_archive 'CCDC 2406277'
loop_
_audit_author_name
_audit_author_address
'shuhui li'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2024-11-29 deposited with the CCDC.	2025-02-09 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2024-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8167(5)
_cell_length_b                   16.0738(6)
_cell_length_c                   32.1757(12)
_cell_angle_alpha                102.8797(19)
_cell_angle_beta                 95.113(2)
_cell_angle_gamma                95.376(2)
_cell_volume                     6890.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.743
_cell_measurement_theta_min      2.836
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.770
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21340
_reflns_number_total             28158
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.040
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_cu_0821_9_0m        
;
PROBLEM: D-H Bond Without Acceptor  O62      --H62A     .     Please Check
                 D-H Bond Without Acceptor  O62      --H62B     .     Please Check
                 D-H Bond Without Acceptor  O66      --H66A     .     Please Check
                 D-H Bond Without Acceptor  O68      --H68A     .     Please Check
                 D-H Bond Without Acceptor  O70      --H70B     .     Please Check
                 D-H Bond Without Acceptor  O71      --H71A     .     Please Check
                 D-H Bond Without Acceptor  O71      --H71B     .     Please Check
                 D-H Bond Without Acceptor  O72      --H72B     .     Please Check
RESPONSE: It might be the bug of checkCIF server, these waters all have suitable
 hydrogen bond acceptor, see the table below or in the CIF.
 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
 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
 O66 H66A O41 0.87 2.02 2.830(16) 154.1 2_676 yes
 O68 H68A O41A 0.89 1.97 2.754(16) 145.8 2_675 yes
 O70 H70B O66 0.87 1.87 2.731(8) 170.3 2_567 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
 O72 H72B O40 0.87 1.94 2.710(8) 146.8 2_566 yes
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7325-clh-2b-1-100k_autored
_database_code_depnum_ccdc_archive 'CCDC 2406278'
loop_
_audit_author_name
_audit_author_address
'shuhui li'
;Shaanxi University of Science and Technology
China
;
_audit_update_record             
;
2024-11-29 deposited with the CCDC.	2025-02-09 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        iHOF
_chemical_formula_moiety         
'4(C10 H6 O8 S2), C10 H5 O8 S2, C10 H8 O9 S2, 62(H2 O), H O, 4(C21 H24 N7)'
_chemical_formula_sum            'C144 H258 N28 O112 S12'
_chemical_formula_weight         4558.49
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.89692(19)
_cell_length_b                   24.3336(3)
_cell_length_c                   31.3004(4)
_cell_angle_alpha                82.4312(11)
_cell_angle_beta                 76.3819(11)
_cell_angle_gamma                78.0115(11)
_cell_volume                     11467.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45626
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7120
_cell_measurement_theta_min      2.2350
_shelx_estimated_absorpt_T_max   0.481
_shelx_estimated_absorpt_T_min   0.305
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             4812
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.44
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            137872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.957
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -23.00   0.50    0.32    --  -39.45 106.00 -58.00   70
  2  ω      5.00  84.00   0.50    0.32    --   39.45-106.00-157.00  158
  3  ω    -53.00 -28.00   0.50    0.32    --  -52.00 106.00 -58.00   50
  4  ω     81.00 107.00   0.50    1.28    --  111.82-106.00-157.00   52
  5  ω     86.00 145.00   0.50    1.28    --  111.82 106.00 -58.00  118
  6  ω   -106.00 -59.00   0.50    0.32    --  -39.45 -57.00 -90.00   94
  7  ω    -54.00 -22.00   0.50    0.32    --  -39.45 -57.00 -90.00   64
  8  ω    -28.00  42.00   0.50    0.32    --  -39.45  19.00  30.00  140
  9  ω     62.00 121.00   0.50    0.32    --   39.45 179.00-120.00  118
 10  ω     73.00 122.00   0.50    0.32    --   39.45 179.00 120.00   98
 11  ω     49.00 121.00   0.50    0.32    --   39.45 179.00   0.00  144
 12  ω     61.00  97.00   0.50    0.32    --   39.45 179.00-180.00   72
 13  ω   -129.00 -88.00   0.50    0.32    --  -52.00 -94.00  90.00   82
 14  ω    -30.00  -4.00   0.50    0.32    --  -52.00  30.00 -90.00   52
 15  ω    -26.00  31.00   0.50    0.32    --  -52.00  15.00-180.00  114
 16  ω      3.00  29.00   0.50    0.32    --  -52.00  30.00 -90.00   52
 17  ω   -132.00 -93.00   0.50    0.32    --  -52.00 -94.00 -30.00   78
 18  ω    -38.00  30.00   0.50    0.32    --  -52.00  30.00 120.00  136
 19  ω   -132.00 -87.00   0.50    0.32    --  -52.00 -94.00-120.00   90
 20  ω     33.00  70.00   0.50    1.28    --  111.82 -94.00-150.00   74
 21  ω     82.00 108.00   0.50    1.28    --  111.82-111.00-180.00   52
 22  ω     38.00  63.00   0.50    1.28    --  111.82 -61.00 -30.00   50
 23  ω     83.00 108.00   0.50    1.28    --  111.82-111.00  90.00   50
 24  ω     39.00  68.00   0.50    1.28    --  111.82 -77.00  30.00   58
 25  ω     81.00 135.00   0.50    1.28    --  111.82  77.00 -90.00  108
 26  ω     42.00  68.00   0.50    1.28    --  111.82-111.00  90.00   52
 27  ω     38.00 103.00   0.50    1.28    --  111.82 -77.00 120.00  130
 28  ω     78.00 103.00   0.50    1.28    --  111.82 -77.00  30.00   50
 29  ω     44.00 107.00   0.50    1.28    --  111.82-111.00  30.00  126
 30  ω     84.00 175.00   0.50    1.28    --  111.82  61.00-180.00  182
 31  ω     37.00  63.00   0.50    1.28    --  111.82-111.00-180.00   52
 32  ω     41.00  70.00   0.50    1.28    --  111.82 -94.00-120.00   58
 33  ω     33.00 100.00   0.50    1.28    --  111.82 -94.00  30.00  134
 34  ω     53.00  80.00   0.50    1.28    --  111.82-111.00 -90.00   54
 35  ω     83.00 108.00   0.50    1.28    --  111.82-111.00 -90.00   50
 36  ω    119.00 166.00   0.50    1.28    --  111.82   0.00  30.00   94
 37  ω     33.00  85.00   0.50    1.28    --  111.82 -94.00 -90.00  104
 38  ω    106.00 173.00   0.50    1.28    --  111.82  45.00-150.00  134
 39  ω     53.00 110.00   0.50    1.28    --  111.82   0.00  30.00  114
 40  ω     38.00  68.00   0.50    1.28    --  111.82 -61.00 -60.00   60
 41  ω     80.00 106.00   0.50    1.28    --  111.82  30.00 150.00   52
 42  ω     36.00 108.00   0.50    1.28    --  111.82-111.00 150.00  144
 43  ω     97.00 163.00   0.50    1.28    --  111.82  61.00  60.00  132
 44  ω    109.00 171.00   0.50    1.28    --  111.82  30.00 150.00  124
 45  ω     82.00 108.00   0.50    1.28    --  111.82-111.00 120.00   52
 46  ω     36.00  61.00   0.50    1.28    --  111.82-111.00 120.00   50
 47  ω     77.00 103.00   0.50    1.28    --  111.82-111.00   0.00   52
 48  ω     33.00  78.00   0.50    1.28    --  111.82 -94.00 -30.00   90
 49  ω     77.00 102.00   0.50    1.28    --  111.82 -94.00-120.00   50
 50  ω     75.00 162.00   0.50    1.28    --  111.82  30.00 120.00  174
 51  ω     39.00  64.00   0.50    1.28    --  111.82 -61.00 -90.00   50
 52  ω     40.00  66.00   0.50    1.28    --  111.82 -61.00-120.00   52
 53  ω     38.00  63.00   0.50    1.28    --  111.82 -61.00   0.00   50
 54  ω     71.00 100.00   0.50    1.28    --  111.82 -94.00-180.00   58
 55  ω     72.00 108.00   0.50    1.28    --  111.82-111.00 -30.00   72
 56  ω     83.00 154.00   0.50    1.28    --  111.82  45.00-120.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0142781000
_diffrn_orient_matrix_UB_12      0.0544623000
_diffrn_orient_matrix_UB_13      0.0151369000
_diffrn_orient_matrix_UB_21      -0.0515445000
_diffrn_orient_matrix_UB_22      -0.0150682000
_diffrn_orient_matrix_UB_23      0.0468465000
_diffrn_orient_matrix_UB_31      0.0861861000
_diffrn_orient_matrix_UB_32      -0.0320583000
_diffrn_orient_matrix_UB_33      0.0126701000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                38728
_reflns_number_total             46475
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.096
_refine_diff_density_min         -0.033
_refine_diff_density_rms         0.008
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2882
_refine_ls_number_reflns         46475
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.2090
_refine_ls_R_factor_gt           0.1938
_refine_ls_restrained_S_all      57.547
_refine_ls_shift/su_max          13.207
_refine_ls_shift/su_mean         0.071
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5088
_refine_ls_wR_factor_ref         0.5198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H59B-H5B_$2
 2.1 with sigma of 0.01
 H73A-H10L
 2.1 with sigma of 0.01
 H87A-H10O_$6
 2.1 with sigma of 0.01
 H29A-H11D_$2
 2.15 with sigma of 0.01
 H9B-H10I_$1
 2.15 with sigma of 0.01
 H27B-H55A_$3
 2.15 with sigma of 0.01
 H87B-H10O_$6
 2.15 with sigma of 0.01
 H29B-O29
 2.15 with sigma of 0.01
 H23D-O23
 2.15 with sigma of 0.01
 H59B-H57A_$1
 2.15 with sigma of 0.01
 H19A-H3D_$4
 2.15 with sigma of 0.01
 H57B-H8C_$5
 2.15 with sigma of 0.01
 H21A-H85A
 2.15 with sigma of 0.01
 H10C-H11N
 2.15 with sigma of 0.01
 H59A-H5B_$2
 2.15 with sigma of 0.01
2. Others
 Fixed Sof: O5(0.5) H5C(0.5) H5D(0.5) O41(0.5) H41A(0.5) H41B(0.5)
3.a Free rotating group:
 O2(H2A,H2B), O3(H3C,H3D), O5(H5C,H5D), O9(H9C,H9D), O11(H11C,H11D), O13(H13C,
 H13D), O15(H15C,H15D), O17(H17C,H17D), O19(H19C,H19D), O21(H21A,H21B),
 O23(H23C,H23D), O25(H25C,H25D), O27(H27C,H27D), O29(H29A,H29B), O31(H31A,H31B),
  O33(H33A,H33B), O35(H35A,H35B), O37(H37A,H37B), O39(H39A,H39B), O41(H41A,
 H41B), O43(H43A,H43B), O45(H45A,H45B), O47(H47A,H47B), O49(H49A,H49B),
 O51(H51A,H51B), O53(H53A,H53B), O55(H55A,H55B), O57(H57A,H57B), O59(H59A,H59B),
  O61(H61A,H61B), O63(H63A,H63B), O65(H65A,H65B), O67(H67A,H67B), O69(H69A,
 H69B), O71(H71A,H71B), O73(H73A,H73B), O75(H75A,H75B), O77(H77A,H77B),
 O81(H81A,H81B), O83(H83A,H83B), O85(H85A,H85B), O87(H87A,H87B), O89(H89A,H89B),
  O91(H91A,H91B), O93(H93A,H93B), O95(H95A,H95B), O97(H97A,H97B), O98(H98A,
 H98B), O99(H99A,H99B), O100(H10C,H10D), O101(H10U), O102(H10E,H10F), O103(H10G,
 H10H), O104(H10I,H10J), O105(H10K,H10L), O106(H10M,H10N), O107(H10O,H10P),
 O108(H10Q,H10R), O109(H10S,H10T), O110(H11E,H11F), O111(H11G,H11H), O112(H11I,
 H11J), O113(H11K,H11L), O114(H11M,H11N), O115(H11O,H11P)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8C), C10(H10), C14(H14C), C41(H41), C43(H43), C89(H89), C91(H91),
 C106(H106), C110(H110), C114(H114), C120(H120), C47(H47), C93(H93), C99(H99),
 C101(H101), C22(H22C), C26(H26), C30(H30), C34(H34), C44(H44), C52(H52),
 C54(H54), C58(H58), C66(H66), C68(H68), C70(H70), C72(H72), C74(H74), C76(H76),
  C78(H78), C80(H80), C82(H82), C88(H88), C94(H94), C98(H98), C15(H15),
 C27(H27), C53(H53), C55(H55), C59(H59), C103(H103), C107(H107), C111(H111),
 C113(H113), C115(H115), C117(H117), C119(H119), C2(H2), C31(H31), C33(H33),
 C67(H67), C123(H123), C125(H125), C129(H129), C133(H133), C135(H135),
 C137(H137), C139(H139), C141(H141), C9(H9), C39(H39), C75(H75), C77(H77),
 C79(H79), C124(H124), C128(H128), C130(H130), C132(H132), C136(H136),
 C142(H142), C144(H144)
3.c X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N6(H6A,H6B), N8(H8A,H8B), N10(H10A,H10B), N12(H12A,H12B),
 N14(H14A,H14B), N5(H5A,H5B), N7(H7A,H7B), N9(H9A,H9B), N15(H15A,H15B),
 N17(H17A,H17B), N19(H19A,H19B), N3(H3A,H3B), N11(H11A,H11B), N13(H13A,H13B),
 N23(H23A,H23B), N25(H25A,H25B), N27(H27A,H27B), N18(H18A,H18B), N20(H20A,H20B),
  N22(H22A,H22B), N24(H24A,H24B), N26(H26A,H26B), N28(H28A,H28B)
3.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O14(H14), O66(H66A), O70(H70A), O50(H50), O82(H82A), O92(H92),
 O18(H18), O22(H22), O40(H40), O48(H48)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.23240(11) -0.28615(7) 1.14992(5) 0.0562(6) Uani 1 1 d . . . . .
S4 S 0.22597(13) -0.20166(8) 1.13896(6) 0.0649(7) Uani 1 1 d . . . . .
O1 O -0.2639(3) -0.3319(2) 1.17919(18) 0.0638(12) Uani 1 1 d . . . . .
O4 O -0.2551(3) -0.2327(2) 1.16998(17) 0.0626(12) Uani 1 1 d . . . . .
O6 O -0.2574(4) -0.2799(2) 1.10718(18) 0.0658(12) Uani 1 1 d . . . . .
O8 O -0.1235(4) -0.3860(2) 1.10826(19) 0.0657(12) Uani 1 1 d . . . . .
H8 H -0.093299 -0.407860 1.089419 0.099 Uiso 1 1 calc R U . . .
O10 O 0.2681(4) -0.1774(3) 1.09568(18) 0.0725(14) Uani 1 1 d . . . . .
O12 O 0.2902(4) -0.2332(3) 1.16297(18) 0.0711(14) Uani 1 1 d . . . . .
O14 O 0.2981(4) -0.3031(3) 1.0934(2) 0.0799(17) Uani 1 1 d . . . . .
H14 H 0.322016 -0.336414 1.099692 0.120 Uiso 1 1 calc R U . . .
O16 O 0.1617(4) -0.1585(3) 1.1641(2) 0.0716(14) Uani 1 1 d . . . . .
C1 C -0.0668(5) -0.2644(3) 1.1455(2) 0.0554(13) Uani 1 1 d . . . . .
H1 H -0.095832 -0.230963 1.159286 0.067 Uiso 1 1 calc R U . . .
C4 C 0.0247(5) -0.2752(3) 1.1334(2) 0.0596(15) Uani 1 1 d . . . . .
C6 C -0.1168(4) -0.3011(3) 1.1379(2) 0.0619(16) Uani 1 1 d . . . . .
C8 C 0.0192(5) -0.3629(3) 1.1048(2) 0.0632(16) Uani 1 1 d . . . . .
H8C H 0.048533 -0.397122 1.092348 0.076 Uiso 1 1 calc R U . . .
C10 C 0.1627(5) -0.3343(4) 1.0986(2) 0.0656(17) Uani 1 1 d . . . . .
H10 H 0.193056 -0.367039 1.084304 0.079 Uiso 1 1 calc R U . . .
C12 C -0.0731(5) -0.3512(3) 1.1160(2) 0.0577(14) Uani 1 1 d . . . . .
C14 C 0.0759(5) -0.2389(3) 1.1412(2) 0.0587(14) Uani 1 1 d . . . . .
H14C H 0.047184 -0.206003 1.155765 0.070 Uiso 1 1 calc R U . . .
C16 C 0.1651(5) -0.2489(3) 1.1289(2) 0.0632(16) Uani 1 1 d . . . . .
C18 C 0.0685(5) -0.3252(3) 1.1117(2) 0.0587(14) Uani 1 1 d . . . . .
C20 C 0.2088(5) -0.2981(4) 1.1060(3) 0.0665(17) Uani 1 1 d . . . . .
S2 S 0.81546(12) -0.45708(7) 0.88705(5) 0.0595(6) Uani 1 1 d . . . . .
S9 S 0.62964(12) -0.12913(7) 0.88604(6) 0.0602(6) Uani 1 1 d . . . . .
O66 O 0.6599(3) -0.1361(2) 0.78912(16) 0.0583(11) Uani 1 1 d . . . . .
H66A H 0.638251 -0.139199 0.767713 0.087 Uiso 1 1 calc R U . . .
O68 O 0.7720(4) -0.4998(2) 0.87702(18) 0.0656(13) Uani 1 1 d . . . . .
O70 O 0.8170(4) -0.4384(2) 0.79284(17) 0.0632(12) Uani 1 1 d . . . . .
H70A H 0.785820 -0.462493 0.804684 0.095 Uiso 1 1 calc R U . . .
O72 O 0.9105(3) -0.4687(2) 0.86895(18) 0.0633(12) Uani 1 1 d . . . . .
O74 O 0.7936(4) -0.4489(2) 0.93363(17) 0.0666(13) Uani 1 1 d . . . . .
O76 O 0.6890(4) -0.0909(2) 0.86634(19) 0.0663(13) Uani 1 1 d . . . . .
O78 O 0.6329(4) -0.1465(2) 0.93170(18) 0.0702(14) Uani 1 1 d . . . . .
O80 O 0.5404(4) -0.1082(3) 0.88019(19) 0.0757(16) Uani 1 1 d . . . . .
C11 C 0.7303(4) -0.2889(3) 0.8124(2) 0.0545(13) Uani 1 1 d . . . . .
C21 C 0.7208(4) -0.2921(3) 0.8586(2) 0.0535(13) Uani 1 1 d . . . . .
C41 C 0.7605(5) -0.3386(3) 0.7896(2) 0.0560(14) Uani 1 1 d . . . . .
H41 H 0.764069 -0.336632 0.758726 0.067 Uiso 1 1 calc R U . . .
C43 C 0.7089(4) -0.2354(3) 0.7894(2) 0.0536(13) Uani 1 1 d . . . . .
H43 H 0.715493 -0.232839 0.758245 0.064 Uiso 1 1 calc R U . . .
C45 C 0.7757(5) -0.3930(3) 0.8596(2) 0.0562(14) Uani 1 1 d . . . . .
C83 C 0.7847(5) -0.3894(3) 0.8126(2) 0.0568(14) Uani 1 1 d . . . . .
C85 C 0.6793(4) -0.1878(3) 0.8108(2) 0.0553(13) Uani 1 1 d . . . . .
C87 C 0.6692(4) -0.1909(3) 0.8574(2) 0.0550(13) Uani 1 1 d . . . . .
C89 C 0.6901(4) -0.2418(3) 0.8806(2) 0.0552(13) Uani 1 1 d . . . . .
H89 H 0.684131 -0.243595 0.911602 0.066 Uiso 1 1 calc R U . . .
C91 C 0.7457(4) -0.3453(3) 0.8817(2) 0.0544(13) Uani 1 1 d . . . . .
H91 H 0.741464 -0.347732 0.912654 0.065 Uiso 1 1 calc R U . . .
S3 S 0.82668(11) -0.56002(6) 0.65681(6) 0.0572(6) Uani 1 1 d . . . . .
S7 S 0.97387(13) -0.87925(7) 0.60775(6) 0.0639(7) Uani 1 1 d . . . . .
O50 O 0.9039(4) -0.9007(2) 0.70270(18) 0.0626(12) Uani 1 1 d . . . . .
H50 H 0.855240 -0.911556 0.709531 0.094 Uiso 1 1 calc R U . . .
O52 O 0.7490(3) -0.6069(2) 0.74769(17) 0.0597(11) Uani 1 1 d . . . . .
O54 O 0.8834(4) -0.5595(2) 0.61300(19) 0.0669(13) Uani 1 1 d . . . . .
O56 O 0.9988(5) -0.8489(2) 0.56551(19) 0.0740(15) Uani 1 1 d . . . . .
O58 O 0.8568(4) -0.5343(2) 0.68792(19) 0.0670(13) Uani 1 1 d . . . . .
O60 O 0.7350(4) -0.5366(2) 0.65509(19) 0.0657(12) Uani 1 1 d . . . . .
O62 O 1.0496(4) -0.9129(2) 0.62366(18) 0.0660(12) Uani 1 1 d . . . . .
O64 O 0.9071(5) -0.9127(2) 0.6087(2) 0.0735(14) Uani 1 1 d . . . . .
C104 C 0.8394(5) -0.7468(3) 0.7051(2) 0.0563(14) Uani 1 1 d . . . . .
C106 C 0.9163(5) -0.7721(3) 0.6312(2) 0.0595(14) Uani 1 1 d . . . . .
H106 H 0.938620 -0.761121 0.601087 0.071 Uiso 1 1 calc R U . . .
C108 C 0.9246(5) -0.8280(3) 0.6458(2) 0.0573(14) Uani 1 1 d . . . . .
C110 C 0.8690(4) -0.6726(3) 0.6468(2) 0.0552(13) Uani 1 1 d . . . . .
H110 H 0.892826 -0.661242 0.616950 0.066 Uiso 1 1 calc R U . . .
C112 C 0.8748(5) -0.7309(3) 0.6606(2) 0.0575(14) Uani 1 1 d . . . . .
C114 C 0.7959(4) -0.7047(3) 0.7346(2) 0.0571(14) Uani 1 1 d . . . . .
H114 H 0.771158 -0.715662 0.764413 0.068 Uiso 1 1 calc R U . . .
C116 C 0.7892(4) -0.6479(3) 0.7203(2) 0.0562(14) Uani 1 1 d . . . . .
C118 C 0.8909(5) -0.8448(3) 0.6913(2) 0.0581(14) Uani 1 1 d . . . . .
C120 C 0.8506(5) -0.8050(3) 0.7195(2) 0.0570(14) Uani 1 1 d . . . . .
H120 H 0.829440 -0.816352 0.749712 0.068 Uiso 1 1 calc R U . . .
C122 C 0.8290(4) -0.6317(3) 0.6761(2) 0.0566(14) Uani 1 1 d . . . . .
S5 S 0.09919(11) -0.11029(6) 0.88315(5) 0.0565(6) Uani 1 1 d . . . . .
S11 S 0.24932(12) -0.42834(6) 0.83179(6) 0.0609(7) Uani 1 1 d . . . . .
O82 O 0.1763(4) -0.0875(2) 0.78905(17) 0.0625(12) Uani 1 1 d . . . . .
H82A H 0.212972 -0.081232 0.765647 0.094 Uiso 1 1 calc R U . . .
O84 O 0.1669(4) -0.0784(2) 0.88435(17) 0.0639(12) Uani 1 1 d . . . . .
O86 O 0.0247(3) -0.0752(2) 0.86689(17) 0.0607(11) Uani 1 1 d . . . . .
O88 O 0.0699(4) -0.1416(2) 0.92529(16) 0.0616(12) Uani 1 1 d . . . . .
O90 O 0.3419(4) -0.4483(2) 0.8340(2) 0.0707(14) Uani 1 1 d . . . . .
O92 O 0.3269(4) -0.3811(2) 0.74203(18) 0.0640(12) Uani 1 1 d . . . . .
H92 H 0.339654 -0.366369 0.716062 0.096 Uiso 1 1 calc R U . . .
O94 O 0.1917(4) -0.4297(2) 0.8760(2) 0.0759(15) Uani 1 1 d . . . . .
O96 O 0.2210(5) -0.4566(2) 0.8016(2) 0.0744(15) Uani 1 1 d . . . . .
C3 C 0.2412(5) -0.3569(3) 0.8127(3) 0.0596(15) Uani 1 1 d . . . . .
C23 C 0.1852(4) -0.1438(3) 0.8001(2) 0.0562(14) Uani 1 1 d . . . . .
C25 C 0.1951(4) -0.2588(3) 0.8293(2) 0.0559(14) Uani 1 1 d . . . . .
C47 C 0.1528(4) -0.2173(3) 0.8589(2) 0.0539(13) Uani 1 1 d . . . . .
H47 H 0.126492 -0.228526 0.888433 0.065 Uiso 1 1 calc R U . . .
C49 C 0.1493(4) -0.1609(3) 0.8454(2) 0.0556(13) Uani 1 1 d . . . . .
C93 C 0.1984(4) -0.3166(3) 0.8424(2) 0.0564(14) Uani 1 1 d . . . . .
H93 H 0.171396 -0.328400 0.871724 0.068 Uiso 1 1 calc R U . . .
C95 C 0.2841(5) -0.3402(3) 0.7694(2) 0.0609(15) Uani 1 1 d . . . . .
C97 C 0.2337(4) -0.2416(3) 0.7846(2) 0.0574(14) Uani 1 1 d . . . . .
C99 C 0.2803(4) -0.2828(3) 0.7555(2) 0.0580(14) Uani 1 1 d . . . . .
H99 H 0.309185 -0.271467 0.726508 0.070 Uiso 1 1 calc R U . . .
C101 C 0.2261(4) -0.1835(3) 0.7709(2) 0.0556(14) Uani 1 1 d . . . . .
H101 H 0.249560 -0.171709 0.741039 0.067 Uiso 1 1 calc R U . . .
S6 S 0.26520(11) 0.46635(7) 0.60737(5) 0.0576(6) Uani 1 1 d . . . . .
S8 S 0.43963(13) 0.13694(7) 0.61325(6) 0.0610(7) Uani 1 1 d . . . . .
O18 O 0.2639(4) 0.44880(19) 0.70184(16) 0.0593(11) Uani 1 1 d . . . . .
H18 H 0.209616 0.458790 0.702865 0.089 Uiso 1 1 calc R U . . .
O20 O 0.3784(5) 0.0984(2) 0.63042(19) 0.0729(15) Uani 1 1 d . . . . .
O22 O 0.4071(3) 0.1456(2) 0.71021(16) 0.0586(11) Uani 1 1 d . . . . .
H22 H 0.400480 0.149612 0.737118 0.088 Uiso 1 1 calc R U . . .
O24 O 0.1705(4) 0.4804(2) 0.62499(18) 0.0650(13) Uani 1 1 d . . . . .
O26 O 0.3116(4) 0.5075(2) 0.61664(18) 0.0633(12) Uani 1 1 d . . . . .
O28 O 0.4437(4) 0.1552(2) 0.56687(18) 0.0685(13) Uani 1 1 d . . . . .
O30 O 0.2852(4) 0.4562(2) 0.56115(17) 0.0701(14) Uani 1 1 d . . . . .
O32 O 0.5252(5) 0.1152(3) 0.6229(2) 0.0816(18) Uani 1 1 d . . . . .
C22 C 0.3153(5) 0.3488(3) 0.7063(2) 0.0559(14) Uani 1 1 d . . . . .
H22C H 0.311596 0.347825 0.737116 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3001(4) 0.4017(3) 0.6363(2) 0.0552(13) Uani 1 1 d . . . . .
C26 C 0.3618(4) 0.2453(3) 0.7091(2) 0.0552(13) Uani 1 1 d . . . . .
H26 H 0.356138 0.243729 0.740081 0.066 Uiso 1 1 calc R U . . .
C28 C 0.3429(4) 0.2979(3) 0.6850(2) 0.0535(13) Uani 1 1 d . . . . .
C30 C 0.3751(4) 0.2490(3) 0.6177(2) 0.0552(13) Uani 1 1 d . . . . .
H30 H 0.377931 0.249900 0.586941 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3970(4) 0.1986(3) 0.6413(2) 0.0559(13) Uani 1 1 d . . . . .
C34 C 0.3262(4) 0.3535(3) 0.6149(2) 0.0543(13) Uani 1 1 d . . . . .
H34 H 0.329922 0.355535 0.584001 0.065 Uiso 1 1 calc R U . . .
C36 C 0.3482(4) 0.2996(3) 0.6387(2) 0.0540(13) Uani 1 1 d . . . . .
C38 C 0.2938(4) 0.3998(3) 0.6824(2) 0.0565(14) Uani 1 1 d . . . . .
C40 C 0.3885(4) 0.1961(3) 0.6883(2) 0.0556(13) Uani 1 1 d . . . . .
S10 S -0.16583(11) -0.27584(6) 0.64982(5) 0.0556(6) Uani 1 1 d . . . . .
S12 S 0.29660(13) -0.19204(11) 0.63157(6) 0.0724(7) Uani 1 1 d . . . . .
O34 O -0.1840(3) -0.2241(2) 0.67236(16) 0.0598(11) Uani 1 1 d . . . . .
O36 O -0.2035(3) -0.2668(2) 0.61069(17) 0.0626(12) Uani 1 1 d . . . . .
O38 O -0.1912(3) -0.3235(2) 0.67899(17) 0.0639(12) Uani 1 1 d . . . . .
O40 O -0.0622(4) -0.3708(2) 0.60076(18) 0.0672(13) Uani 1 1 d . . . . .
H40 H -0.033905 -0.392457 0.581344 0.101 Uiso 1 1 calc R U . . .
O42 O 0.2313(4) -0.1484(3) 0.65494(19) 0.0757(15) Uani 1 1 d . . . . .
O44 O 0.3589(4) -0.2222(3) 0.65738(19) 0.0802(17) Uani 1 1 d . . . . .
O46 O 0.3384(4) -0.1700(3) 0.58869(19) 0.0798(16) Uani 1 1 d . . . . .
O48 O 0.3667(4) -0.2998(4) 0.5905(2) 0.0846(18) Uani 1 1 d . . . . .
H48 H 0.384507 -0.300041 0.563041 0.127 Uiso 1 1 calc R U . . .
C42 C -0.0500(5) -0.2897(3) 0.6319(2) 0.0586(14) Uani 1 1 d . . . . .
C44 C -0.0009(5) -0.2548(3) 0.6397(2) 0.0568(14) Uani 1 1 d . . . . .
H44 H -0.029389 -0.222252 0.654720 0.068 Uiso 1 1 calc R U . . .
C46 C -0.0094(5) -0.3390(3) 0.6088(2) 0.0606(15) Uani 1 1 d . . . . .
C48 C 0.1354(5) -0.3145(3) 0.6042(2) 0.0639(17) Uani 1 1 d . . . . .
C50 C 0.0928(5) -0.2652(3) 0.6260(2) 0.0594(15) Uani 1 1 d . . . . .
C52 C 0.0825(5) -0.3504(3) 0.5958(2) 0.0649(16) Uani 1 1 d . . . . .
H52 H 0.110318 -0.383149 0.580980 0.078 Uiso 1 1 calc R U . . .
C54 C 0.2285(6) -0.3262(4) 0.5922(3) 0.0731(19) Uani 1 1 d . . . . .
H54 H 0.257395 -0.359477 0.578223 0.088 Uiso 1 1 calc R U . . .
C56 C 0.2358(5) -0.2401(4) 0.6221(2) 0.0653(16) Uani 1 1 d . . . . .
C58 C 0.1429(5) -0.2288(4) 0.6346(2) 0.0618(16) Uani 1 1 d . . . . .
H58 H 0.114171 -0.195920 0.649170 0.074 Uiso 1 1 calc R U . . .
C60 C 0.2778(5) -0.2901(4) 0.6006(3) 0.074(2) Uani 1 1 d . . . . .
O2 O 0.6871(5) -0.3929(3) 0.5449(3) 0.093(2) Uani 1 1 d G . . . .
H2A H 0.692178 -0.429260 0.547043 0.140 Uiso 1 1 d G U . . .
H2B H 0.706463 -0.383846 0.517025 0.140 Uiso 1 1 d G U . . .
O3 O 0.2090(6) 0.1488(3) 0.9000(2) 0.092(2) Uani 1 1 d G . . . .
H3C H 0.223877 0.169577 0.916482 0.138 Uiso 1 1 d G U . . .
H3D H 0.175660 0.128134 0.918469 0.138 Uiso 1 1 d G U . . .
O5 O 0.4617(12) -0.4820(8) 0.5404(5) 0.099(5) Uani 0.5 1 d G . P . .
H5C H 0.447087 -0.453463 0.522152 0.149 Uiso 0.5 1 d G U P . .
H5D H 0.435576 -0.508054 0.535643 0.149 Uiso 0.5 1 d G U P . .
O9 O 0.4400(8) -0.3586(7) 0.5236(5) 0.139(4) Uani 1 1 d G . . . .
H9C H 0.448679 -0.341775 0.497053 0.209 Uiso 1 1 d G U . . .
H9D H 0.472446 -0.391941 0.520936 0.209 Uiso 1 1 d G U . . .
O11 O 0.7207(4) -0.3839(3) 1.0714(2) 0.0767(15) Uani 1 1 d G . . . .
H11C H 0.689906 -0.395657 1.056100 0.115 Uiso 1 1 d G U . . .
H11D H 0.692346 -0.350230 1.077359 0.115 Uiso 1 1 d G U . . .
O13 O 0.8527(5) -0.0276(3) 0.8478(3) 0.092(2) Uani 1 1 d G . . . .
H13C H 0.834720 -0.057874 0.844435 0.139 Uiso 1 1 d G U . . .
H13D H 0.909776 -0.037007 0.842133 0.139 Uiso 1 1 d G U . . .
O15 O 0.4609(5) -0.4759(4) 0.6472(3) 0.098(3) Uani 1 1 d G . . . .
H15C H 0.466877 -0.511557 0.644392 0.148 Uiso 1 1 d G U . . .
H15D H 0.409426 -0.461194 0.641498 0.148 Uiso 1 1 d G U . . .
O17 O 0.8434(7) -0.1327(4) 0.6076(5) 0.135(5) Uani 1 1 d G . . . .
H17C H 0.859404 -0.164995 0.621789 0.202 Uiso 1 1 d G U . . .
H17D H 0.873829 -0.135885 0.580753 0.202 Uiso 1 1 d G U . . .
O19 O 0.6327(7) -0.4912(5) 0.5931(4) 0.113(3) Uani 1 1 d G . . . .
H19C H 0.622967 -0.524742 0.603549 0.170 Uiso 1 1 d G U . . .
H19D H 0.623164 -0.487442 0.566577 0.170 Uiso 1 1 d G U . . .
O21 O 0.1313(6) -0.4304(6) 1.0040(3) 0.118(3) Uani 1 1 d G . . . .
H21A H 0.177452 -0.450930 1.012245 0.177 Uiso 1 1 d DG U . . .
H21B H 0.151192 -0.417660 0.976971 0.177 Uiso 1 1 d G U . . .
O23 O 0.5971(5) -0.2249(3) 0.9995(2) 0.0836(17) Uani 1 1 d DG . . . .
H23C H 0.622927 -0.252407 0.983068 0.125 Uiso 1 1 d G U . . .
H23D H 0.591950 -0.240593 1.026374 0.125 Uiso 1 1 d DG U . . .
O25 O -0.0917(6) -0.0972(3) 0.9782(3) 0.098(2) Uani 1 1 d G . . . .
H25C H -0.077488 -0.065627 0.965410 0.147 Uiso 1 1 d G U . . .
H25D H -0.041550 -0.119406 0.979533 0.147 Uiso 1 1 d G U . . .
O27 O 0.4018(7) -0.5082(4) 0.9673(3) 0.102(2) Uani 1 1 d G . . . .
H27C H 0.372407 -0.474424 0.972144 0.153 Uiso 1 1 d G U . . .
H27D H 0.416915 -0.508003 0.938759 0.153 Uiso 1 1 d G U . . .
O29 O 0.6722(5) -0.3345(3) 0.9913(2) 0.0853(17) Uani 1 1 d DG . . . .
H29A H 0.617417 -0.336417 1.002864 0.128 Uiso 1 1 d DG U . . .
H29B H 0.699079 -0.345269 1.013012 0.128 Uiso 1 1 d DG U . . .
O31 O 0.8788(7) -0.5839(4) 0.5292(2) 0.097(2) Uani 1 1 d G . . . .
H31A H 0.892335 -0.551471 0.517653 0.145 Uiso 1 1 d G U . . .
H31B H 0.872545 -0.582766 0.557434 0.145 Uiso 1 1 d G U . . .
O33 O 0.2365(9) 0.0367(5) 0.6402(4) 0.122(3) Uani 1 1 d G . . . .
H33A H 0.197276 0.023713 0.661170 0.183 Uiso 1 1 d G U . . .
H33B H 0.286397 0.015912 0.643807 0.183 Uiso 1 1 d G U . . .
O35 O 0.1976(4) -0.0556(3) 0.70155(18) 0.0693(13) Uani 1 1 d G . . . .
H35A H 0.250728 -0.058379 0.705429 0.104 Uiso 1 1 d G U . . .
H35B H 0.200084 -0.041868 0.674306 0.104 Uiso 1 1 d G U . . .
O37 O 0.3330(9) -0.3637(4) 0.4695(6) 0.143(5) Uani 1 1 d G . . . .
H37A H 0.352793 -0.399797 0.468853 0.215 Uiso 1 1 d G U . . .
H37B H 0.379400 -0.348477 0.458935 0.215 Uiso 1 1 d G U . . .
O39 O 0.1069(8) -0.2211(5) 0.9930(4) 0.131(4) Uani 1 1 d G . . . .
H39A H 0.132771 -0.201400 0.970367 0.197 Uiso 1 1 d G U . . .
H39B H 0.149571 -0.240824 1.004550 0.197 Uiso 1 1 d G U . . .
O41 O 0.5282(12) -0.5932(7) 0.5918(6) 0.100(4) Uani 0.5 1 d G . P . .
H41A H 0.478041 -0.573523 0.587629 0.151 Uiso 0.5 1 d G U P . .
H41B H 0.548169 -0.617863 0.572345 0.151 Uiso 0.5 1 d G U P . .
O43 O 0.1913(3) -0.5603(2) 0.78824(16) 0.0582(11) Uani 1 1 d G . . . .
H43A H 0.138926 -0.561820 0.784915 0.087 Uiso 1 1 d G U . . .
H43B H 0.181902 -0.543530 0.812176 0.087 Uiso 1 1 d G U . . .
O45 O 0.8598(4) -0.4140(3) 0.5011(2) 0.0781(15) Uani 1 1 d G . . . .
H45A H 0.813744 -0.406420 0.489430 0.117 Uiso 1 1 d G U . . .
H45B H 0.903378 -0.424768 0.479391 0.117 Uiso 1 1 d G U . . .
O47 O 0.4036(6) -0.1006(4) 0.9612(3) 0.099(2) Uani 1 1 d G . . . .
H47A H 0.387969 -0.099368 0.989687 0.149 Uiso 1 1 d G U . . .
H47B H 0.354286 -0.093485 0.952314 0.149 Uiso 1 1 d G U . . .
O49 O 0.5882(5) -0.3161(4) 0.4930(2) 0.096(2) Uani 1 1 d G . . . .
H49A H 0.639693 -0.334510 0.496386 0.144 Uiso 1 1 d G U . . .
H49B H 0.557553 -0.342140 0.494009 0.144 Uiso 1 1 d G U . . .
O51 O 0.6194(5) -0.4845(5) 0.8442(3) 0.099(2) Uani 1 1 d G . . . .
H51A H 0.648405 -0.491508 0.865356 0.148 Uiso 1 1 d G U . . .
H51B H 0.600383 -0.515498 0.844094 0.148 Uiso 1 1 d G U . . .
O53 O 0.3393(7) -0.3717(4) 0.9063(3) 0.106(2) Uani 1 1 d G . . . .
H53A H 0.371237 -0.398229 0.890173 0.159 Uiso 1 1 d G U . . .
H53B H 0.299710 -0.388131 0.924712 0.159 Uiso 1 1 d G U . . .
O55 O 0.5760(7) -0.2154(4) 0.5278(3) 0.114(3) Uani 1 1 d G . . . .
H55A H 0.552606 -0.207774 0.504666 0.171 Uiso 1 1 d G U . . .
H55B H 0.598449 -0.185911 0.528483 0.171 Uiso 1 1 d G U . . .
O57 O 0.0362(4) -0.5446(2) 0.9521(2) 0.0711(14) Uani 1 1 d G . . . .
H57A H -0.011069 -0.558948 0.962842 0.107 Uiso 1 1 d G U . . .
H57B H 0.040249 -0.541061 0.923651 0.107 Uiso 1 1 d DG U . . .
O59 O 0.8904(4) -0.4019(3) 0.9814(3) 0.0798(16) Uani 1 1 d G . . . .
H59A H 0.854691 -0.372065 0.991787 0.120 Uiso 1 1 d DG U . . .
H59B H 0.864353 -0.429853 0.993843 0.120 Uiso 1 1 d DG U . . .
O61 O 0.6666(5) 0.0251(3) 0.6161(3) 0.0834(17) Uani 1 1 d G . . . .
H61A H 0.623796 0.053810 0.621224 0.125 Uiso 1 1 d G U . . .
H61B H 0.641506 -0.004143 0.624402 0.125 Uiso 1 1 d G U . . .
O63 O 0.8148(5) 0.0485(3) 0.5579(2) 0.0835(17) Uani 1 1 d G . . . .
H63A H 0.824261 0.011991 0.557714 0.125 Uiso 1 1 d G U . . .
H63B H 0.861186 0.055362 0.564979 0.125 Uiso 1 1 d G U . . .
O65 O -0.1215(4) 0.0665(2) 0.78984(19) 0.0665(13) Uani 1 1 d G . . . .
H65A H -0.065527 0.067747 0.782720 0.100 Uiso 1 1 d G U . . .
H65B H -0.146349 0.098973 0.799812 0.100 Uiso 1 1 d G U . . .
O67 O 0.9367(6) -0.0343(4) 0.5130(3) 0.096(2) Uani 1 1 d G . . . .
H67A H 0.897359 -0.022146 0.535807 0.144 Uiso 1 1 d G U . . .
H67B H 0.910715 -0.054707 0.501179 0.144 Uiso 1 1 d G U . . .
O69 O 0.5391(6) -0.3910(4) 0.9885(3) 0.097(2) Uani 1 1 d G . . . .
H69A H 0.537978 -0.380257 0.961024 0.145 Uiso 1 1 d G U . . .
H69B H 0.540065 -0.362202 1.002031 0.145 Uiso 1 1 d G U . . .
O71 O 0.1450(8) -0.0944(4) 0.5835(4) 0.112(3) Uani 1 1 d G . . . .
H71A H 0.115147 -0.114971 0.603887 0.168 Uiso 1 1 d G U . . .
H71B H 0.199643 -0.107061 0.585018 0.168 Uiso 1 1 d G U . . .
O73 O 0.6384(10) -0.0636(5) 0.9876(6) 0.165(6) Uani 1 1 d G . . . .
H73A H 0.591138 -0.070124 0.981232 0.248 Uiso 1 1 d DG U . . .
H73B H 0.629627 -0.027176 0.987829 0.248 Uiso 1 1 d G U . . .
O75 O 0.1565(9) -0.3078(4) 0.4660(4) 0.121(3) Uani 1 1 d G . . . .
H75A H 0.189195 -0.293298 0.442655 0.181 Uiso 1 1 d G U . . .
H75B H 0.151816 -0.285411 0.486246 0.181 Uiso 1 1 d G U . . .
O77 O 0.4021(4) 0.1571(2) 0.79656(18) 0.0659(12) Uani 1 1 d G . . . .
H77A H 0.429509 0.157230 0.817521 0.099 Uiso 1 1 d G U . . .
H77B H 0.359231 0.185943 0.800222 0.099 Uiso 1 1 d G U . . .
O81 O 0.7107(8) -0.5350(5) 0.5129(4) 0.117(3) Uani 1 1 d G . . . .
H81A H 0.755788 -0.548927 0.493168 0.176 Uiso 1 1 d G U . . .
H81B H 0.716086 -0.500099 0.512963 0.176 Uiso 1 1 d G U . . .
O83 O 0.6613(4) -0.3316(3) 0.6166(2) 0.0750(14) Uani 1 1 d G . . . .
H83A H 0.647316 -0.353190 0.600321 0.113 Uiso 1 1 d G U . . .
H83B H 0.717308 -0.343577 0.615293 0.113 Uiso 1 1 d G U . . .
O85 O 0.2412(5) -0.5050(3) 0.9432(3) 0.093(2) Uani 1 1 d G . . . .
H85A H 0.268116 -0.500983 0.963418 0.140 Uiso 1 1 d DG U . . .
H85B H 0.264230 -0.538589 0.935075 0.140 Uiso 1 1 d G U . . .
O87 O 0.6558(6) -0.6430(5) 0.8216(2) 0.106(3) Uani 1 1 d G . . . .
H87A H 0.616801 -0.633007 0.805309 0.159 Uiso 1 1 d DG U . . .
H87B H 0.706080 -0.647904 0.802914 0.159 Uiso 1 1 d DG U . . .
O89 O 1.0884(5) -0.2056(3) 0.5001(2) 0.0835(17) Uani 1 1 d G . . . .
H89A H 1.080200 -0.187297 0.475177 0.125 Uiso 1 1 d G U . . .
H89B H 1.052012 -0.229158 0.505905 0.125 Uiso 1 1 d G U . . .
O91 O 1.0574(4) -0.5498(2) 0.58202(18) 0.0661(12) Uani 1 1 d G . . . .
H91A H 1.054062 -0.534120 0.555744 0.099 Uiso 1 1 d G U . . .
H91B H 1.026010 -0.576151 0.586300 0.099 Uiso 1 1 d G U . . .
O93 O 0.4393(5) 0.0031(3) 0.8734(3) 0.090(2) Uani 1 1 d G . . . .
H93A H 0.408235 0.006578 0.900124 0.136 Uiso 1 1 d G U . . .
H93B H 0.414118 -0.018502 0.862300 0.136 Uiso 1 1 d G U . . .
O95 O 0.6039(5) -0.2025(3) 1.0826(2) 0.0893(18) Uani 1 1 d G . . . .
H95A H 0.660792 -0.213137 1.075757 0.134 Uiso 1 1 d G U . . .
H95B H 0.584489 -0.232300 1.096386 0.134 Uiso 1 1 d G U . . .
O97 O 0.4781(6) 0.1154(4) 0.8663(3) 0.096(2) Uani 1 1 d G . . . .
H97A H 0.499706 0.146298 0.860618 0.144 Uiso 1 1 d G U . . .
H97B H 0.455334 0.114054 0.894433 0.144 Uiso 1 1 d G U . . .
O98 O 0.8851(4) -0.4316(2) 0.70609(16) 0.0605(11) Uani 1 1 d G . . . .
H98A H 0.877099 -0.456865 0.690885 0.091 Uiso 1 1 d G U . . .
H98B H 0.879464 -0.400421 0.689073 0.091 Uiso 1 1 d G U . . .
O99 O 0.4605(5) -0.2573(4) 1.1060(2) 0.0876(18) Uani 1 1 d G . . . .
H99A H 0.459648 -0.293078 1.113251 0.131 Uiso 1 1 d G U . . .
H99B H 0.409596 -0.240260 1.119826 0.131 Uiso 1 1 d G U . . .
O100 O 0.5786(4) -0.1328(3) 0.6346(2) 0.0762(15) Uani 1 1 d G . . . .
H10C H 0.573337 -0.167157 0.632594 0.114 Uiso 1 1 d DG U . . .
H10D H 0.602883 -0.121045 0.608000 0.114 Uiso 1 1 d G U . . .
O101 O 0.5021(6) -0.4292(4) 0.9178(3) 0.097(2) Uani 1 1 d G . . . .
H10U H 0.551855 -0.417311 0.912143 0.145 Uiso 1 1 d G U . . .
O102 O 0.6680(3) -0.1451(2) 0.70155(16) 0.0595(11) Uani 1 1 d G . . . .
H10E H 0.632735 -0.155960 0.688245 0.089 Uiso 1 1 d G U . . .
H10F H 0.719613 -0.164624 0.691327 0.089 Uiso 1 1 d G U . . .
O103 O 0.4516(6) -0.6325(4) 0.8844(3) 0.101(2) Uani 1 1 d G . . . .
H10G H 0.498195 -0.658165 0.877161 0.152 Uiso 1 1 d G U . . .
H10H H 0.409186 -0.645671 0.878511 0.152 Uiso 1 1 d G U . . .
O104 O 0.7075(4) -0.0363(2) 0.69050(19) 0.0700(13) Uani 1 1 d G . . . .
H10I H 0.698250 0.000266 0.690522 0.105 Uiso 1 1 d G U . . .
H10J H 0.759839 -0.044807 0.674017 0.105 Uiso 1 1 d G U . . .
O105 O 0.2997(7) 0.0508(4) 0.9369(4) 0.108(2) Uani 1 1 d G . . . .
H10K H 0.303735 0.085411 0.926897 0.162 Uiso 1 1 d G U . . .
H10L H 0.350621 0.036411 0.943315 0.162 Uiso 1 1 d DG U . . .
O106 O 0.4322(5) -0.3613(4) 0.6672(2) 0.0886(18) Uani 1 1 d G . . . .
H10M H 0.415770 -0.330115 0.651666 0.133 Uiso 1 1 d G U . . .
H10N H 0.397259 -0.357980 0.693019 0.133 Uiso 1 1 d G U . . .
O107 O 0.5747(8) -0.5776(4) 0.8871(3) 0.112(3) Uani 1 1 d G . . . .
H10O H 0.524522 -0.589082 0.895262 0.168 Uiso 1 1 d G U . . .
H10P H 0.614076 -0.608528 0.885440 0.168 Uiso 1 1 d G U . . .
O108 O 0.3603(4) 0.0496(2) 0.8051(2) 0.0681(13) Uani 1 1 d G . . . .
H10Q H 0.357294 0.085998 0.800982 0.102 Uiso 1 1 d G U . . .
H10R H 0.388881 0.038914 0.826150 0.102 Uiso 1 1 d G U . . .
O109 O -0.0232(9) -0.1466(6) 1.0580(4) 0.127(3) Uani 1 1 d G . . . .
H10S H -0.026750 -0.134676 1.083422 0.190 Uiso 1 1 d G U . . .
H10T H 0.032964 -0.156433 1.047532 0.190 Uiso 1 1 d G U . . .
O110 O 1.0061(5) -0.1285(3) 0.5616(2) 0.0857(17) Uani 1 1 d G . . . .
H11E H 1.046378 -0.158883 0.560666 0.129 Uiso 1 1 d G U . . .
H11F H 0.964771 -0.137476 0.551479 0.129 Uiso 1 1 d G U . . .
O111 O 1.0024(4) -0.4461(2) 0.54183(19) 0.0685(13) Uani 1 1 d G . . . .
H11G H 1.039638 -0.456424 0.517804 0.103 Uiso 1 1 d G U . . .
H11H H 0.960325 -0.464984 0.544329 0.103 Uiso 1 1 d G U . . .
O112 O 0.7004(6) -0.0763(3) 0.5790(3) 0.0917(19) Uani 1 1 d G . . . .
H11I H 0.698468 -0.045337 0.590730 0.138 Uiso 1 1 d G U . . .
H11J H 0.676177 -0.065128 0.556489 0.138 Uiso 1 1 d G U . . .
O113 O 0.0211(4) -0.4358(3) 0.9121(2) 0.0765(15) Uani 1 1 d G . . . .
H11K H 0.074182 -0.438690 0.895797 0.115 Uiso 1 1 d G U . . .
H11L H 0.028960 -0.445610 0.938875 0.115 Uiso 1 1 d G U . . .
O114 O 0.5380(4) -0.2312(3) 0.6179(3) 0.095(2) Uani 1 1 d G . . . .
H11M H 0.482195 -0.226922 0.630232 0.142 Uiso 1 1 d G U . . .
H11N H 0.539364 -0.218314 0.590521 0.142 Uiso 1 1 d DG U . . .
O115 O 0.2339(6) -0.0510(5) 0.9529(4) 0.108(3) Uani 1 1 d G . . . .
H11O H 0.241452 -0.069860 0.930189 0.162 Uiso 1 1 d G U . . .
H11P H 0.189811 -0.023756 0.950302 0.162 Uiso 1 1 d G U . . .
N1 N 0.4562(4) -0.2291(2) 0.8051(2) 0.0588(13) Uani 1 1 d . . . . .
N4 N 0.6412(4) -0.4793(2) 0.7496(2) 0.0634(14) Uani 1 1 d . . . . .
H4A H 0.668478 -0.510254 0.736901 0.076 Uiso 1 1 calc R U . . .
H4B H 0.622545 -0.480667 0.778441 0.076 Uiso 1 1 calc R U . . .
N6 N 0.6555(5) -0.4291(3) 0.6830(2) 0.0696(16) Uani 1 1 d . . . . .
H6A H 0.682790 -0.460045 0.670376 0.084 Uiso 1 1 calc R U . . .
H6B H 0.646839 -0.396855 0.666793 0.084 Uiso 1 1 calc R U . . .
N8 N 0.4095(6) 0.0254(3) 0.7139(2) 0.0744(17) Uani 1 1 d . . . . .
H8A H 0.407537 0.057040 0.696663 0.089 Uiso 1 1 calc R U . . .
H8B H 0.394618 0.026235 0.742733 0.089 Uiso 1 1 calc R U . . .
N10 N 0.4565(7) -0.0250(3) 0.6541(3) 0.086(2) Uani 1 1 d . . . . .
H10A H 0.454875 0.006355 0.636425 0.103 Uiso 1 1 calc R U . . .
H10B H 0.473087 -0.057863 0.642934 0.103 Uiso 1 1 calc R U . . .
N12 N 0.4169(6) -0.2346(4) 1.0161(3) 0.0804(19) Uani 1 1 d . . . . .
H12A H 0.401434 -0.233231 1.044926 0.097 Uiso 1 1 calc R U . . .
H12B H 0.472938 -0.242045 1.003111 0.097 Uiso 1 1 calc R U . . .
N14 N 0.2737(6) -0.2144(5) 1.0108(3) 0.091(2) Uani 1 1 d . . . . .
H14A H 0.257026 -0.212840 1.039554 0.110 Uiso 1 1 calc R U . . .
H14B H 0.234087 -0.208325 0.994449 0.110 Uiso 1 1 calc R U . . .
C62 C 0.4968(5) -0.2793(3) 0.7852(2) 0.0591(15) Uani 1 1 d . . . . .
C64 C 0.5810(5) -0.3796(3) 0.7468(2) 0.0603(15) Uani 1 1 d . . . . .
C66 C 0.5152(5) -0.3809(3) 0.7847(2) 0.0589(14) Uani 1 1 d . . . . .
H66 H 0.498875 -0.415810 0.797514 0.071 Uiso 1 1 calc R U . . .
C68 C 0.4730(5) -0.3313(3) 0.8042(2) 0.0620(15) Uani 1 1 d . . . . .
H68 H 0.428137 -0.332466 0.830236 0.074 Uiso 1 1 calc R U . . .
C70 C 0.4226(5) -0.1234(3) 0.7111(2) 0.0614(15) Uani 1 1 d . . . . .
H70 H 0.409078 -0.121428 0.682916 0.074 Uiso 1 1 calc R U . . .
C72 C 0.5622(5) -0.2783(3) 0.7468(3) 0.0613(15) Uani 1 1 d . . . . .
H72 H 0.579291 -0.243572 0.734042 0.074 Uiso 1 1 calc R U . . .
C74 C 0.6029(5) -0.3280(3) 0.7271(3) 0.0623(15) Uani 1 1 d . . . . .
H74 H 0.645622 -0.326816 0.700241 0.075 Uiso 1 1 calc R U . . .
C76 C 0.4269(4) -0.1741(3) 0.7379(2) 0.0574(14) Uani 1 1 d . . . . .
H76 H 0.414718 -0.206449 0.728124 0.069 Uiso 1 1 calc R U . . .
C78 C 0.4620(5) -0.1291(3) 0.7940(3) 0.0619(15) Uani 1 1 d . . . . .
H78 H 0.473790 -0.130639 0.822568 0.074 Uiso 1 1 calc R U . . .
C80 C 0.4576(5) -0.0791(3) 0.7670(2) 0.0603(15) Uani 1 1 d . . . . .
H80 H 0.468298 -0.046438 0.776827 0.072 Uiso 1 1 calc R U . . .
C82 C 0.3547(5) -0.1942(3) 0.8712(2) 0.0618(15) Uani 1 1 d . . . . .
H82 H 0.319044 -0.170282 0.853248 0.074 Uiso 1 1 calc R U . . .
C84 C 0.4486(4) -0.1776(3) 0.7783(2) 0.0574(14) Uani 1 1 d . . . . .
C86 C 0.4310(5) -0.2294(3) 0.8517(2) 0.0569(14) Uani 1 1 d . . . . .
C88 C 0.4850(5) -0.2642(3) 0.8788(3) 0.0635(16) Uani 1 1 d . . . . .
H88 H 0.536968 -0.288770 0.866031 0.076 Uiso 1 1 calc R U . . .
C90 C 0.6281(5) -0.4309(3) 0.7253(3) 0.0619(15) Uani 1 1 d . . . . .
C92 C 0.4380(5) -0.0761(3) 0.7257(3) 0.0613(15) Uani 1 1 d . . . . .
C94 C 0.3303(5) -0.1939(3) 0.9168(3) 0.0641(16) Uani 1 1 d . . . . .
H94 H 0.277439 -0.170211 0.929801 0.077 Uiso 1 1 calc R U . . .
C96 C 0.4342(6) -0.0226(3) 0.6967(3) 0.0692(18) Uani 1 1 d . . . . .
C98 C 0.4613(6) -0.2617(3) 0.9236(3) 0.0676(18) Uani 1 1 d . . . . .
H98 H 0.498877 -0.283502 0.941521 0.081 Uiso 1 1 calc R U . . .
C100 C 0.3822(6) -0.2277(4) 0.9437(3) 0.0717(19) Uani 1 1 d . . . . .
C102 C 0.3564(7) -0.2254(4) 0.9926(3) 0.081(2) Uani 1 1 d . . . . .
N2 N 0.9511(4) -0.2339(2) 0.80676(19) 0.0591(13) Uani 1 1 d . . . . .
N5 N 0.8556(6) -0.2912(3) 1.0158(2) 0.080(2) Uani 1 1 d . . . . .
H5A H 0.840441 -0.293297 1.044759 0.096 Uiso 1 1 calc R U . . .
H5B H 0.871086 -0.322272 1.002017 0.096 Uiso 1 1 calc R U . . .
N7 N 1.0799(4) -0.4511(3) 0.6953(2) 0.0628(14) Uani 1 1 d . . . . .
H7A H 1.106850 -0.478305 0.678278 0.075 Uiso 1 1 calc R U . . .
H7B H 1.022089 -0.444380 0.703340 0.075 Uiso 1 1 calc R U . . .
N9 N 0.8859(5) -0.0114(2) 0.6714(2) 0.0674(16) Uani 1 1 d . . . . .
H9A H 0.889948 0.018715 0.652669 0.081 Uiso 1 1 calc R U . . .
H9B H 0.838040 -0.026293 0.677114 0.081 Uiso 1 1 calc DR U . . .
N15 N 1.2120(4) -0.4294(2) 0.6972(2) 0.0631(14) Uani 1 1 d . . . . .
H15A H 1.240600 -0.456361 0.680195 0.076 Uiso 1 1 calc R U . . .
H15B H 1.241174 -0.408169 0.706626 0.076 Uiso 1 1 calc R U . . .
N17 N 1.0226(4) -0.0116(3) 0.6822(2) 0.0649(14) Uani 1 1 d . . . . .
H17A H 1.026893 0.018499 0.663438 0.078 Uiso 1 1 calc R U . . .
H17B H 1.066173 -0.026993 0.695268 0.078 Uiso 1 1 calc R U . . .
N19 N 0.8321(6) -0.1947(3) 1.0132(2) 0.0781(18) Uani 1 1 d . . . . .
H19A H 0.816791 -0.196127 1.042221 0.094 Uiso 1 1 calc DR U . . .
H19B H 0.832197 -0.161919 0.997570 0.094 Uiso 1 1 calc R U . . .
C7 C 0.9322(4) -0.2357(3) 0.8523(2) 0.0580(14) Uani 1 1 d . . . . .
C13 C 0.9963(5) -0.2821(3) 0.7838(2) 0.0560(14) Uani 1 1 d . . . . .
C15 C 0.9446(5) -0.2832(3) 0.9237(3) 0.0634(16) Uani 1 1 d . . . . .
H15 H 0.968557 -0.315059 0.941018 0.076 Uiso 1 1 calc R U . . .
C27 C 0.9054(5) -0.1763(3) 0.7433(2) 0.0577(14) Uani 1 1 d . . . . .
H27 H 0.878556 -0.205610 0.738259 0.069 Uiso 1 1 calc R U . . .
C29 C 0.9503(5) -0.0339(3) 0.6906(3) 0.0631(16) Uani 1 1 d . . . . .
C51 C 0.9436(4) -0.1819(3) 0.7799(2) 0.0540(13) Uani 1 1 d . . . . .
C53 C 0.9810(5) -0.0894(3) 0.7588(3) 0.0625(16) Uani 1 1 d . . . . .
H53 H 1.005772 -0.059413 0.764387 0.075 Uiso 1 1 calc R U . . .
C55 C 1.1116(4) -0.3235(3) 0.7260(2) 0.0573(14) Uani 1 1 d . . . . .
H55 H 1.162055 -0.320557 0.703067 0.069 Uiso 1 1 calc R U . . .
C57 C 1.0807(5) -0.3743(3) 0.7362(2) 0.0555(14) Uani 1 1 d . . . . .
C59 C 0.9800(5) -0.1375(3) 0.7876(2) 0.0601(15) Uani 1 1 d . . . . .
H59 H 1.004446 -0.140480 0.812937 0.072 Uiso 1 1 calc R U . . .
C61 C 0.8553(6) -0.2421(4) 0.9931(3) 0.0707(18) Uani 1 1 d . . . . .
C103 C 0.9068(5) -0.1281(3) 0.7142(2) 0.0583(14) Uani 1 1 d . . . . .
H103 H 0.881313 -0.124367 0.689187 0.070 Uiso 1 1 calc R U . . .
C105 C 1.1253(5) -0.4208(3) 0.7085(2) 0.0605(15) Uani 1 1 d . . . . .
C107 C 1.0687(5) -0.2773(3) 0.7494(2) 0.0577(14) Uani 1 1 d . . . . .
H107 H 1.088827 -0.242415 0.741933 0.069 Uiso 1 1 calc R U . . .
C109 C 0.9459(5) -0.0848(3) 0.7220(2) 0.0593(15) Uani 1 1 d . . . . .
C111 C 0.9671(5) -0.3338(3) 0.7948(2) 0.0600(15) Uani 1 1 d . . . . .
H111 H 0.918670 -0.337679 0.818731 0.072 Uiso 1 1 calc R U . . .
C113 C 0.9688(5) -0.2819(3) 0.8789(2) 0.0584(14) Uani 1 1 d . . . . .
H113 H 1.010265 -0.312076 0.865439 0.070 Uiso 1 1 calc R U . . .
C115 C 1.0096(5) -0.3793(3) 0.7706(2) 0.0609(15) Uani 1 1 d . . . . .
H115 H 0.989403 -0.414208 0.777681 0.073 Uiso 1 1 calc R U . . .
C117 C 0.8735(5) -0.1906(3) 0.8736(3) 0.0620(15) Uani 1 1 d . . . . .
H117 H 0.849088 -0.158740 0.856482 0.074 Uiso 1 1 calc R U . . .
C119 C 0.8511(5) -0.1925(3) 0.9195(3) 0.0639(16) Uani 1 1 d . . . . .
H119 H 0.811872 -0.161694 0.933374 0.077 Uiso 1 1 calc R U . . .
C121 C 0.8854(5) -0.2388(3) 0.9452(2) 0.0652(17) Uani 1 1 d . . . . .
N3 N 0.4290(6) 0.4452(3) 0.8101(3) 0.0758(18) Uani 1 1 d . . . . .
H3A H 0.402447 0.477042 0.821695 0.091 Uiso 1 1 calc R U . . .
H3B H 0.439214 0.414124 0.827437 0.091 Uiso 1 1 calc R U . . .
N11 N 0.4371(4) 0.4919(3) 0.7417(3) 0.0700(16) Uani 1 1 d . . . . .
H11A H 0.410442 0.523398 0.753757 0.084 Uiso 1 1 calc R U . . .
H11B H 0.452993 0.491876 0.712817 0.084 Uiso 1 1 calc R U . . .
N13 N 0.7437(6) 0.1893(4) 0.4885(3) 0.087(2) Uani 1 1 d . . . . .
H13A H 0.747536 0.180510 0.461640 0.105 Uiso 1 1 calc R U . . .
H13B H 0.791691 0.190616 0.497436 0.105 Uiso 1 1 calc R U . . .
N21 N 0.6166(4) 0.2365(2) 0.6950(2) 0.0579(13) Uani 1 1 d . . . . .
N23 N 0.6731(6) -0.0176(3) 0.7824(3) 0.0748(17) Uani 1 1 d . . . . .
H23A H 0.683149 -0.050061 0.798100 0.090 Uiso 1 1 calc R U . . .
H23B H 0.674329 -0.016898 0.754045 0.090 Uiso 1 1 calc R U . . .
N25 N 0.6545(7) 0.0282(3) 0.8435(3) 0.084(2) Uani 1 1 d . . . . .
H25A H 0.664635 -0.004545 0.858951 0.100 Uiso 1 1 calc R U . . .
H25B H 0.643182 0.059672 0.856449 0.100 Uiso 1 1 calc R U . . .
N27 N 0.5980(6) 0.1983(5) 0.5011(3) 0.092(2) Uani 1 1 d . . . . .
H27A H 0.601522 0.189534 0.474266 0.111 Uiso 1 1 calc R U . . .
H27B H 0.546309 0.205934 0.519128 0.111 Uiso 1 1 calc DR U . . .
C2 C 0.5765(5) 0.2628(3) 0.6235(3) 0.0634(16) Uani 1 1 d . . . . .
H2 H 0.528357 0.290206 0.636202 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6426(5) 0.0837(3) 0.7746(2) 0.0625(15) Uani 1 1 d . . . . .
C31 C 0.6479(4) 0.1826(3) 0.7620(2) 0.0565(14) Uani 1 1 d . . . . .
H31 H 0.659046 0.215520 0.771358 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6000(5) 0.3395(3) 0.6909(3) 0.0600(15) Uani 1 1 d . . . . .
H33 H 0.643691 0.338867 0.664351 0.072 Uiso 1 1 calc R U . . .
C35 C 0.6561(6) 0.0299(3) 0.8012(3) 0.0726(19) Uani 1 1 d . . . . .
C63 C 0.5769(4) 0.2893(3) 0.7128(2) 0.0575(14) Uani 1 1 d . . . . .
C65 C 0.4958(5) 0.3911(3) 0.7482(3) 0.0627(16) Uani 1 1 d . . . . .
C67 C 0.5596(5) 0.3897(3) 0.7079(3) 0.0666(17) Uani 1 1 d . . . . .
H67 H 0.574335 0.423977 0.692560 0.080 Uiso 1 1 calc R U . . .
C69 C 0.4533(5) 0.4442(3) 0.7673(3) 0.0683(18) Uani 1 1 d . . . . .
C71 C 0.6613(6) 0.2136(4) 0.5606(3) 0.0687(17) Uani 1 1 d . . . . .
C123 C 0.5139(4) 0.2905(3) 0.7519(2) 0.0601(15) Uani 1 1 d . . . . .
H123 H 0.497440 0.256323 0.766400 0.072 Uiso 1 1 calc R U . . .
C125 C 0.4750(5) 0.3405(3) 0.7700(3) 0.0619(15) Uani 1 1 d . . . . .
H125 H 0.433797 0.340570 0.797445 0.074 Uiso 1 1 calc R U . . .
C127 C 0.6224(4) 0.1855(3) 0.7225(2) 0.0567(14) Uani 1 1 d . . . . .
C129 C 0.6059(5) 0.1377(3) 0.7088(2) 0.0569(14) Uani 1 1 d . . . . .
H129 H 0.587766 0.139680 0.681681 0.068 Uiso 1 1 calc R U . . .
C131 C 0.6337(5) 0.2327(3) 0.6488(2) 0.0569(14) Uani 1 1 d . . . . .
C133 C 0.6573(5) 0.1320(3) 0.7882(2) 0.0604(15) Uani 1 1 d . . . . .
H133 H 0.673946 0.130591 0.815623 0.072 Uiso 1 1 calc R U . . .
C135 C 0.7085(5) 0.1969(3) 0.6293(3) 0.0641(16) Uani 1 1 d . . . . .
H135 H 0.750426 0.178688 0.646242 0.077 Uiso 1 1 calc R U . . .
C137 C 0.6160(5) 0.0865(3) 0.7347(3) 0.0630(16) Uani 1 1 d . . . . .
H137 H 0.604813 0.053648 0.725366 0.076 Uiso 1 1 calc R U . . .
C139 C 0.7230(6) 0.1874(3) 0.5848(3) 0.0668(17) Uani 1 1 d . . . . .
H139 H 0.774729 0.163185 0.571397 0.080 Uiso 1 1 calc R U . . .
C141 C 0.5891(5) 0.2531(3) 0.5796(3) 0.0647(16) Uani 1 1 d . . . . .
H141 H 0.548806 0.273206 0.562342 0.078 Uiso 1 1 calc R U . . .
C143 C 0.6695(6) 0.2001(4) 0.5141(3) 0.075(2) Uani 1 1 d . . . . .
N16 N 0.1264(4) 0.2452(2) 0.68557(18) 0.0535(12) Uani 1 1 d . . . . .
N18 N -0.0036(4) 0.4607(2) 0.7987(2) 0.0568(12) Uani 1 1 d . . . . .
H18A H -0.030643 0.487605 0.816029 0.068 Uiso 1 1 calc R U . . .
H18B H 0.054301 0.453657 0.791149 0.068 Uiso 1 1 calc R U . . .
N20 N 0.1881(5) 0.0230(3) 0.8226(2) 0.0684(16) Uani 1 1 d . . . . .
H20A H 0.183071 -0.006808 0.841602 0.082 Uiso 1 1 calc R U . . .
H20B H 0.235536 0.038100 0.817533 0.082 Uiso 1 1 calc R U . . .
N22 N -0.1363(4) 0.4406(3) 0.7947(2) 0.0630(14) Uani 1 1 d . . . . .
H22A H -0.164771 0.467268 0.811992 0.076 Uiso 1 1 calc R U . . .
H22B H -0.165824 0.420254 0.784507 0.076 Uiso 1 1 calc R U . . .
N24 N 0.0530(5) 0.0233(2) 0.8084(2) 0.0651(15) Uani 1 1 d . . . . .
H24A H 0.046339 -0.006504 0.827269 0.078 Uiso 1 1 calc R U . . .
H24B H 0.011549 0.038765 0.793944 0.078 Uiso 1 1 calc R U . . .
N26 N 0.1505(6) 0.3008(3) 0.4770(2) 0.0751(17) Uani 1 1 d . . . . .
H26A H 0.154066 0.302239 0.448425 0.090 Uiso 1 1 calc R U . . .
H26B H 0.137366 0.332137 0.490280 0.090 Uiso 1 1 calc R U . . .
N28 N 0.1843(7) 0.2048(4) 0.4805(3) 0.090(2) Uani 1 1 d . . . . .
H28A H 0.188070 0.205598 0.451919 0.108 Uiso 1 1 calc R U . . .
H28B H 0.193597 0.172248 0.496254 0.108 Uiso 1 1 calc R U . . .
C5 C 0.1564(5) 0.2510(3) 0.5480(2) 0.0626(16) Uani 1 1 d . . . . .
C9 C 0.1688(4) 0.1880(3) 0.7498(2) 0.0556(14) Uani 1 1 d . . . . .
H9 H 0.192930 0.218038 0.755723 0.067 Uiso 1 1 calc R U . . .
C19 C 0.1320(5) 0.0952(3) 0.7701(2) 0.0582(14) Uani 1 1 d . . . . .
C37 C 0.1252(5) 0.0446(3) 0.8018(2) 0.0583(14) Uani 1 1 d . . . . .
C39 C 0.2027(5) 0.2057(3) 0.5707(3) 0.0641(16) Uani 1 1 d . . . . .
H39 H 0.240770 0.176152 0.554789 0.077 Uiso 1 1 calc R U . . .
C73 C 0.1339(4) 0.1926(2) 0.7122(2) 0.0522(13) Uani 1 1 d . . . . .
C75 C 0.1008(5) 0.1473(3) 0.7031(2) 0.0624(15) Uani 1 1 d . . . . .
H75 H 0.079392 0.149615 0.676956 0.075 Uiso 1 1 calc R U . . .
C77 C 0.1940(5) 0.2032(3) 0.6162(2) 0.0596(15) Uani 1 1 d . . . . .
H77 H 0.224967 0.172083 0.631310 0.072 Uiso 1 1 calc R U . . .
C79 C 0.1045(6) 0.2945(3) 0.5717(2) 0.0649(16) Uani 1 1 d . . . . .
H79 H 0.074607 0.326195 0.556546 0.078 Uiso 1 1 calc R U . . .
C81 C 0.1645(6) 0.2523(4) 0.4997(3) 0.0718(19) Uani 1 1 d . . . . .
C124 C 0.0072(4) 0.2885(3) 0.7423(2) 0.0554(14) Uani 1 1 d . . . . .
H124 H -0.013407 0.253744 0.748681 0.067 Uiso 1 1 calc R U . . .
C126 C 0.0810(4) 0.2937(3) 0.7090(2) 0.0533(13) Uani 1 1 d . . . . .
C128 C -0.0364(5) 0.3340(3) 0.7662(2) 0.0578(14) Uani 1 1 d . . . . .
H128 H -0.087352 0.330918 0.788752 0.069 Uiso 1 1 calc R U . . .
C130 C 0.0993(5) 0.0993(3) 0.7321(3) 0.0615(15) Uani 1 1 d . . . . .
H130 H 0.075746 0.069064 0.726060 0.074 Uiso 1 1 calc R U . . .
C132 C 0.0685(5) 0.3900(3) 0.7232(2) 0.0579(14) Uani 1 1 d . . . . .
H132 H 0.089433 0.424662 0.717090 0.069 Uiso 1 1 calc R U . . .
C134 C -0.0496(5) 0.4311(3) 0.7840(2) 0.0568(14) Uani 1 1 d . . . . .
C136 C 0.1681(4) 0.1391(3) 0.7787(2) 0.0569(14) Uani 1 1 d . . . . .
H136 H 0.192222 0.135777 0.804180 0.068 Uiso 1 1 calc R U . . .
C138 C 0.1385(5) 0.2476(3) 0.6395(2) 0.0563(14) Uani 1 1 d . . . . .
C140 C -0.0043(4) 0.3841(3) 0.7566(2) 0.0537(13) Uani 1 1 d . . . . .
C142 C 0.1106(5) 0.3445(3) 0.6987(2) 0.0570(14) Uani 1 1 d . . . . .
H142 H 0.159598 0.348205 0.675095 0.068 Uiso 1 1 calc R U . . .
C144 C 0.0949(5) 0.2934(3) 0.6165(2) 0.0598(15) Uani 1 1 d . . . . .
H144 H 0.058511 0.323933 0.631874 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 1.441(5) . ?
S1 O4 1.460(5) . ?
S1 O6 1.464(5) . ?
S1 C6 1.755(7) . ?
S4 O10 1.469(6) . ?
S4 O12 1.442(6) . ?
S4 O16 1.470(7) . ?
S4 C16 1.748(8) . ?
O8 H8 0.8400 . ?
O8 C12 1.359(8) . ?
O14 H14 0.8400 . ?
O14 C20 1.364(10) . ?
C1 H1 0.9500 . ?
C1 C4 1.392(10) . ?
C1 C6 1.387(10) . ?
C4 C14 1.396(11) . ?
C4 C18 1.439(9) . ?
C6 C12 1.443(11) . ?
C8 H8C 0.9500 . ?
C8 C12 1.403(11) . ?
C8 C18 1.389(11) . ?
C10 H10 0.9500 . ?
C10 C18 1.435(11) . ?
C10 C20 1.328(12) . ?
C14 H14C 0.9500 . ?
C14 C16 1.358(11) . ?
C16 C20 1.441(11) . ?
S2 O68 1.464(6) . ?
S2 O72 1.465(6) . ?
S2 O74 1.448(5) . ?
S2 C45 1.749(6) . ?
S9 O76 1.441(6) . ?
S9 O78 1.446(6) . ?
S9 O80 1.450(6) . ?
S9 C87 1.776(7) . ?
O66 H66A 0.8400 . ?
O66 C85 1.360(8) . ?
O70 H70A 0.8400 . ?
O70 C83 1.363(8) . ?
C11 C21 1.411(9) . ?
C11 C41 1.422(9) . ?
C11 C43 1.419(8) . ?
C21 C89 1.422(9) . ?
C21 C91 1.427(9) . ?
C41 H41 0.9500 . ?
C41 C83 1.377(9) . ?
C43 H43 0.9500 . ?
C43 C85 1.357(9) . ?
C45 C83 1.437(9) . ?
C45 C91 1.370(9) . ?
C85 C87 1.424(9) . ?
C87 C89 1.370(9) . ?
C89 H89 0.9500 . ?
C91 H91 0.9500 . ?
S3 O54 1.453(6) . ?
S3 O58 1.440(6) . ?
S3 O60 1.461(6) . ?
S3 C122 1.765(6) . ?
S7 O56 1.438(6) . ?
S7 O62 1.460(6) . ?
S7 O64 1.459(7) . ?
S7 C108 1.770(7) . ?
O50 H50 0.8400 . ?
O50 C118 1.347(8) . ?
O52 C116 1.357(8) . ?
C104 C112 1.409(10) . ?
C104 C114 1.426(9) . ?
C104 C120 1.417(9) . ?
C106 H106 0.9500 . ?
C106 C108 1.364(10) . ?
C106 C112 1.404(10) . ?
C108 C118 1.436(10) . ?
C110 H110 0.9500 . ?
C110 C112 1.418(9) . ?
C110 C122 1.392(9) . ?
C114 H114 0.9500 . ?
C114 C116 1.386(9) . ?
C116 C122 1.419(10) . ?
C118 C120 1.353(10) . ?
C120 H120 0.9500 . ?
S5 O84 1.461(6) . ?
S5 O86 1.463(5) . ?
S5 O88 1.460(5) . ?
S5 C49 1.755(7) . ?
S11 O90 1.466(6) . ?
S11 O94 1.470(7) . ?
S11 O96 1.438(6) . ?
S11 C3 1.750(7) . ?
O82 H82A 0.8400 . ?
O82 C23 1.354(8) . ?
O92 H92 0.8401 . ?
O92 C95 1.361(9) . ?
C3 C93 1.399(10) . ?
C3 C95 1.415(11) . ?
C23 C49 1.439(10) . ?
C23 C101 1.373(10) . ?
C25 C47 1.416(10) . ?
C25 C93 1.406(9) . ?
C25 C97 1.433(10) . ?
C47 H47 0.9500 . ?
C47 C49 1.376(9) . ?
C93 H93 0.9500 . ?
C95 C99 1.402(10) . ?
C97 C99 1.412(10) . ?
C97 C101 1.412(9) . ?
C99 H99 0.9500 . ?
C101 H101 0.9500 . ?
S6 O24 1.461(6) . ?
S6 O26 1.455(6) . ?
S6 O30 1.449(5) . ?
S6 C24 1.761(7) . ?
S8 O20 1.455(6) . ?
S8 O28 1.451(6) . ?
S8 O32 1.441(7) . ?
S8 C32 1.768(7) . ?
O18 H18 0.8400 . ?
O18 C38 1.356(8) . ?
O22 H22 0.8400 . ?
O22 C40 1.339(8) . ?
C22 H22C 0.9500 . ?
C22 C28 1.424(9) . ?
C22 C38 1.382(9) . ?
C24 C34 1.368(9) . ?
C24 C38 1.419(9) . ?
C26 H26 0.9500 . ?
C26 C28 1.409(9) . ?
C26 C40 1.378(9) . ?
C28 C36 1.428(9) . ?
C30 H30 0.9500 . ?
C30 C32 1.369(9) . ?
C30 C36 1.412(9) . ?
C32 C40 1.439(9) . ?
C34 H34 0.9500 . ?
C34 C36 1.439(9) . ?
S10 O34 1.467(5) . ?
S10 O36 1.458(5) . ?
S10 O38 1.443(5) . ?
S10 C42 1.767(7) . ?
S12 O42 1.459(7) . ?
S12 O44 1.446(6) . ?
S12 O46 1.439(6) . ?
S12 C56 1.758(8) . ?
O40 H40 0.8400 . ?
O40 C46 1.337(10) . ?
O48 H48 0.8401 . ?
O48 C60 1.349(10) . ?
C42 C44 1.345(11) . ?
C42 C46 1.439(10) . ?
C44 H44 0.9500 . ?
C44 C50 1.428(10) . ?
C46 C52 1.399(11) . ?
C48 C50 1.421(10) . ?
C48 C52 1.417(12) . ?
C48 C54 1.416(12) . ?
C50 C58 1.397(11) . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
C54 C60 1.379(14) . ?
C56 C58 1.412(10) . ?
C56 C60 1.428(13) . ?
C58 H58 0.9500 . ?
O2 H2A 0.8675 . ?
O2 H2B 0.8688 . ?
O3 H3C 0.8684 . ?
O3 H3D 0.8713 . ?
O5 H5C 0.8674 . ?
O5 H5D 0.8706 . ?
O9 H9C 0.8686 . ?
O9 H9D 0.8690 . ?
O11 H11C 0.8694 . ?
O11 H11D 0.8705 . ?
O13 H13C 0.8697 . ?
O13 H13D 0.8699 . ?
O15 H15C 0.8673 . ?
O15 H15D 0.8708 . ?
O17 H17C 0.8688 . ?
O17 H17D 0.8707 . ?
O19 H19C 0.8694 . ?
O19 H19D 0.8688 . ?
O21 H21A 0.8706 . ?
O21 H21B 0.8688 . ?
O23 H23C 0.8698 . ?
O23 H23D 0.8700 . ?
O25 H25C 0.8674 . ?
O25 H25D 0.8712 . ?
O27 H27C 0.8703 . ?
O27 H27D 0.8685 . ?
O29 H29A 0.8695 . ?
O29 H29B 0.8699 . ?
O31 H31A 0.8712 . ?
O31 H31B 0.8699 . ?
O33 H33A 0.8693 . ?
O33 H33B 0.8714 . ?
O35 H35A 0.8689 . ?
O35 H35B 0.8689 . ?
O37 H37A 0.8716 . ?
O37 H37B 0.8694 . ?
O39 H39A 0.8706 . ?
O39 H39B 0.8692 . ?
O41 H41A 0.8699 . ?
O41 H41B 0.8706 . ?
O43 H43A 0.8714 . ?
O43 H43B 0.8672 . ?
O45 H45A 0.8688 . ?
O45 H45B 0.8713 . ?
O47 H47A 0.8701 . ?
O47 H47B 0.8698 . ?
O49 H49A 0.8700 . ?
O49 H49B 0.8704 . ?
O51 H51A 0.8718 . ?
O51 H51B 0.8704 . ?
O53 H53A 0.8715 . ?
O53 H53B 0.8716 . ?
O55 H55A 0.8712 . ?
O55 H55B 0.8694 . ?
O57 H57A 0.8711 . ?
O57 H57B 0.8710 . ?
O59 H59A 0.8712 . ?
O59 H59B 0.8696 . ?
O61 H61A 0.8706 . ?
O61 H61B 0.8689 . ?
O63 H63A 0.8697 . ?
O63 H63B 0.8704 . ?
O65 H65A 0.8710 . ?
O65 H65B 0.8685 . ?
O67 H67A 0.8704 . ?
O67 H67B 0.8704 . ?
O69 H69A 0.8702 . ?
O69 H69B 0.8694 . ?
O71 H71A 0.8701 . ?
O71 H71B 0.8697 . ?
O73 H73A 0.8706 . ?
O73 H73B 0.8685 . ?
O75 H75A 0.8705 . ?
O75 H75B 0.8693 . ?
O77 H77A 0.8691 . ?
O77 H77B 0.8699 . ?
O81 H81A 0.8696 . ?
O81 H81B 0.8701 . ?
O83 H83A 0.8705 . ?
O83 H83B 0.8707 . ?
O85 H85A 0.8693 . ?
O85 H85B 0.8685 . ?
O87 H87A 0.8707 . ?
O87 H87B 0.8691 . ?
O89 H89A 0.8693 . ?
O89 H89B 0.8700 . ?
O91 H91A 0.8684 . ?
O91 H91B 0.8695 . ?
O93 H93A 0.8716 . ?
O93 H93B 0.8699 . ?
O95 H95A 0.8701 . ?
O95 H95B 0.8696 . ?
O97 H97A 0.8695 . ?
O97 H97B 0.8701 . ?
O98 H98A 0.8705 . ?
O98 H98B 0.8693 . ?
O99 H99A 0.8716 . ?
O99 H99B 0.8706 . ?
O100 H10C 0.8700 . ?
O100 H10D 0.8695 . ?
O101 H10U 0.8701 . ?
O102 H10E 0.8708 . ?
O102 H10F 0.8701 . ?
O103 H10G 0.8704 . ?
O103 H10H 0.8699 . ?
O104 H10I 0.8714 . ?
O104 H10J 0.8698 . ?
O105 H10K 0.8702 . ?
O105 H10L 0.8707 . ?
O106 H10M 0.8721 . ?
O106 H10N 0.8697 . ?
O107 H10O 0.8699 . ?
O107 H10P 0.8720 . ?
O108 H10Q 0.8719 . ?
O108 H10R 0.8693 . ?
O109 H10S 0.8699 . ?
O109 H10T 0.8693 . ?
O110 H11E 0.8704 . ?
O110 H11F 0.8693 . ?
O111 H11G 0.8706 . ?
O111 H11H 0.8706 . ?
O112 H11I 0.8722 . ?
O112 H11J 0.8683 . ?
O113 H11K 0.8716 . ?
O113 H11L 0.8700 . ?
O114 H11M 0.8700 . ?
O114 H11N 0.8696 . ?
O115 H11O 0.8700 . ?
O115 H11P 0.8700 . ?
N1 C62 1.409(9) . ?
N1 C84 1.412(8) . ?
N1 C86 1.417(9) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C90 1.321(10) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C90 1.292(10) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C96 1.297(11) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C96 1.304(12) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N12 C102 1.311(13) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C102 1.290(14) . ?
C62 C68 1.411(10) . ?
C62 C72 1.392(10) . ?
C64 C66 1.388(10) . ?
C64 C74 1.396(10) . ?
C64 C90 1.472(10) . ?
C66 H66 0.9500 . ?
C66 C68 1.394(10) . ?
C68 H68 0.9500 . ?
C70 H70 0.9500 . ?
C70 C76 1.397(9) . ?
C70 C92 1.379(11) . ?
C72 H72 0.9500 . ?
C72 C74 1.396(10) . ?
C74 H74 0.9500 . ?
C76 H76 0.9500 . ?
C76 C84 1.376(10) . ?
C78 H78 0.9500 . ?
C78 C80 1.387(10) . ?
C78 C84 1.408(11) . ?
C80 H80 0.9500 . ?
C80 C92 1.388(11) . ?
C82 H82 0.9500 . ?
C82 C86 1.392(10) . ?
C82 C94 1.390(11) . ?
C86 C88 1.424(10) . ?
C88 H88 0.9500 . ?
C88 C98 1.367(12) . ?
C92 C96 1.483(10) . ?
C94 H94 0.9500 . ?
C94 C100 1.390(11) . ?
C98 H98 0.9500 . ?
C98 C100 1.412(13) . ?
C100 C102 1.492(13) . ?
N2 C7 1.383(9) . ?
N2 C13 1.426(8) . ?
N2 C51 1.424(8) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N5 C61 1.306(12) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C105 1.294(10) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N9 C29 1.297(10) . ?
N15 H15A 0.8800 . ?
N15 H15B 0.8800 . ?
N15 C105 1.318(10) . ?
N17 H17A 0.8800 . ?
N17 H17B 0.8800 . ?
N17 C29 1.327(11) . ?
N19 H19A 0.8800 . ?
N19 H19B 0.8800 . ?
N19 C61 1.330(11) . ?
C7 C113 1.415(10) . ?
C7 C117 1.411(10) . ?
C13 C107 1.393(11) . ?
C13 C111 1.404(10) . ?
C15 H15 0.9500 . ?
C15 C113 1.363(11) . ?
C15 C121 1.406(12) . ?
C27 H27 0.9500 . ?
C27 C51 1.396(9) . ?
C27 C103 1.388(10) . ?
C29 C109 1.478(10) . ?
C51 C59 1.399(10) . ?
C53 H53 0.9500 . ?
C53 C59 1.381(10) . ?
C53 C109 1.376(10) . ?
C55 H55 0.9500 . ?
C55 C57 1.395(10) . ?
C55 C107 1.390(10) . ?
C57 C105 1.473(9) . ?
C57 C115 1.378(10) . ?
C59 H59 0.9500 . ?
C61 C121 1.461(11) . ?
C103 H103 0.9500 . ?
C103 C109 1.401(9) . ?
C107 H107 0.9500 . ?
C111 H111 0.9500 . ?
C111 C115 1.389(10) . ?
C113 H113 0.9500 . ?
C115 H115 0.9500 . ?
C117 H117 0.9500 . ?
C117 C119 1.394(11) . ?
C119 H119 0.9500 . ?
C119 C121 1.387(12) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C69 1.307(12) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
N11 C69 1.336(11) . ?
N13 H13A 0.8800 . ?
N13 H13B 0.8800 . ?
N13 C143 1.259(13) . ?
N21 C63 1.431(9) . ?
N21 C127 1.414(9) . ?
N21 C131 1.417(9) . ?
N23 H23A 0.8800 . ?
N23 H23B 0.8800 . ?
N23 C35 1.316(11) . ?
N25 H25A 0.8800 . ?
N25 H25B 0.8800 . ?
N25 C35 1.314(12) . ?
N27 H27A 0.8800 . ?
N27 H27B 0.8800 . ?
N27 C143 1.305(14) . ?
C2 H2 0.9500 . ?
C2 C131 1.378(10) . ?
C2 C141 1.388(11) . ?
C17 C35 1.460(11) . ?
C17 C133 1.382(10) . ?
C17 C137 1.399(11) . ?
C31 H31 0.9500 . ?
C31 C127 1.380(10) . ?
C31 C133 1.388(10) . ?
C33 H33 0.9500 . ?
C33 C63 1.394(10) . ?
C33 C67 1.367(10) . ?
C63 C123 1.386(10) . ?
C65 C67 1.419(12) . ?
C65 C69 1.461(10) . ?
C65 C125 1.388(11) . ?
C67 H67 0.9500 . ?
C71 C139 1.381(12) . ?
C71 C141 1.402(12) . ?
C71 C143 1.502(11) . ?
C123 H123 0.9500 . ?
C123 C125 1.374(10) . ?
C125 H125 0.9500 . ?
C127 C129 1.384(9) . ?
C129 H129 0.9500 . ?
C129 C137 1.396(10) . ?
C131 C135 1.384(10) . ?
C133 H133 0.9500 . ?
C135 H135 0.9500 . ?
C135 C139 1.400(11) . ?
C137 H137 0.9500 . ?
C139 H139 0.9500 . ?
C141 H141 0.9500 . ?
N16 C73 1.432(7) . ?
N16 C126 1.440(8) . ?
N16 C138 1.405(8) . ?
N18 H18A 0.8800 . ?
N18 H18B 0.8800 . ?
N18 C134 1.315(9) . ?
N20 H20A 0.8800 . ?
N20 H20B 0.8800 . ?
N20 C37 1.302(10) . ?
N22 H22A 0.8800 . ?
N22 H22B 0.8800 . ?
N22 C134 1.318(10) . ?
N24 H24A 0.8800 . ?
N24 H24B 0.8800 . ?
N24 C37 1.318(10) . ?
N26 H26A 0.8800 . ?
N26 H26B 0.8800 . ?
N26 C81 1.301(12) . ?
N28 H28A 0.8800 . ?
N28 H28B 0.8800 . ?
N28 C81 1.319(13) . ?
C5 C39 1.401(10) . ?
C5 C79 1.383(11) . ?
C5 C81 1.483(11) . ?
C9 H9 0.9500 . ?
C9 C73 1.399(9) . ?
C9 C136 1.396(10) . ?
C19 C37 1.481(9) . ?
C19 C130 1.390(10) . ?
C19 C136 1.396(10) . ?
C39 H39 0.9500 . ?
C39 C77 1.391(10) . ?
C73 C75 1.400(10) . ?
C75 H75 0.9500 . ?
C75 C130 1.382(10) . ?
C77 H77 0.9500 . ?
C77 C138 1.409(10) . ?
C79 H79 0.9500 . ?
C79 C144 1.370(10) . ?
C124 H124 0.9500 . ?
C124 C126 1.389(10) . ?
C124 C128 1.386(9) . ?
C126 C142 1.385(9) . ?
C128 H128 0.9500 . ?
C128 C140 1.389(9) . ?
C130 H130 0.9500 . ?
C132 H132 0.9500 . ?
C132 C140 1.383(10) . ?
C132 C142 1.392(10) . ?
C134 C140 1.479(9) . ?
C136 H136 0.9500 . ?
C138 C144 1.393(10) . ?
C142 H142 0.9500 . ?
C144 H144 0.9500 . ?

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
O1 S1 O4 113.3(3) . . ?
O1 S1 O6 113.3(3) . . ?
O1 S1 C6 108.4(3) . . ?
O4 S1 O6 111.4(3) . . ?
O4 S1 C6 104.4(4) . . ?
O6 S1 C6 105.4(3) . . ?
O10 S4 O16 111.4(4) . . ?
O10 S4 C16 106.7(3) . . ?
O12 S4 O10 111.6(4) . . ?
O12 S4 O16 113.3(4) . . ?
O12 S4 C16 107.6(4) . . ?
O16 S4 C16 105.8(4) . . ?
C12 O8 H8 109.5 . . ?
C20 O14 H14 109.4 . . ?
C4 C1 H1 119.1 . . ?
C6 C1 H1 119.1 . . ?
C6 C1 C4 121.8(7) . . ?
C1 C4 C14 122.4(6) . . ?
C1 C4 C18 119.1(7) . . ?
C14 C4 C18 118.6(7) . . ?
C1 C6 S1 122.4(6) . . ?
C1 C6 C12 119.2(6) . . ?
C12 C6 S1 118.1(6) . . ?
C12 C8 H8C 119.5 . . ?
C18 C8 H8C 119.5 . . ?
C18 C8 C12 121.0(7) . . ?
C18 C10 H10 119.1 . . ?
C20 C10 H10 119.1 . . ?
C20 C10 C18 121.9(7) . . ?
O8 C12 C6 118.2(6) . . ?
O8 C12 C8 122.7(6) . . ?
C8 C12 C6 119.1(6) . . ?
C4 C14 H14C 118.8 . . ?
C16 C14 C4 122.5(7) . . ?
C16 C14 H14C 118.7 . . ?
C14 C16 S4 120.6(6) . . ?
C14 C16 C20 118.9(7) . . ?
C20 C16 S4 120.4(6) . . ?
C8 C18 C4 119.7(7) . . ?
C8 C18 C10 122.7(7) . . ?
C10 C18 C4 117.6(7) . . ?
O14 C20 C16 114.5(7) . . ?
C10 C20 O14 125.1(8) . . ?
C10 C20 C16 120.5(7) . . ?
O68 S2 O72 111.6(3) . . ?
O68 S2 C45 107.3(3) . . ?
O72 S2 C45 105.6(3) . . ?
O74 S2 O68 112.1(3) . . ?
O74 S2 O72 113.0(3) . . ?
O74 S2 C45 106.7(3) . . ?
O76 S9 O78 112.0(4) . . ?
O76 S9 O80 113.3(4) . . ?
O76 S9 C87 105.9(3) . . ?
O78 S9 O80 112.2(4) . . ?
O78 S9 C87 106.2(3) . . ?
O80 S9 C87 106.6(3) . . ?
C85 O66 H66A 109.5 . . ?
C83 O70 H70A 109.5 . . ?
C21 C11 C41 120.4(6) . . ?
C21 C11 C43 118.6(6) . . ?
C43 C11 C41 121.0(6) . . ?
C11 C21 C89 119.2(6) . . ?
C11 C21 C91 119.0(6) . . ?
C89 C21 C91 121.7(6) . . ?
C11 C41 H41 120.3 . . ?
C83 C41 C11 119.5(6) . . ?
C83 C41 H41 120.3 . . ?
C11 C43 H43 119.3 . . ?
C85 C43 C11 121.5(6) . . ?
C85 C43 H43 119.2 . . ?
C83 C45 S2 119.1(5) . . ?
C91 C45 S2 120.5(5) . . ?
C91 C45 C83 120.0(6) . . ?
O70 C83 C41 122.8(6) . . ?
O70 C83 C45 116.7(6) . . ?
C41 C83 C45 120.5(6) . . ?
O66 C85 C87 117.8(6) . . ?
C43 C85 O66 122.2(6) . . ?
C43 C85 C87 119.9(6) . . ?
C85 C87 S9 120.6(5) . . ?
C89 C87 S9 119.4(5) . . ?
C89 C87 C85 120.0(6) . . ?
C21 C89 H89 119.7 . . ?
C87 C89 C21 120.6(6) . . ?
C87 C89 H89 119.7 . . ?
C21 C91 H91 119.7 . . ?
C45 C91 C21 120.5(6) . . ?
C45 C91 H91 119.7 . . ?
O54 S3 O60 111.4(3) . . ?
O54 S3 C122 106.1(3) . . ?
O58 S3 O54 113.5(3) . . ?
O58 S3 O60 112.2(3) . . ?
O58 S3 C122 107.2(3) . . ?
O60 S3 C122 105.8(3) . . ?
O56 S7 O62 112.5(4) . . ?
O56 S7 O64 112.8(4) . . ?
O56 S7 C108 106.6(3) . . ?
O62 S7 C108 106.3(3) . . ?
O64 S7 O62 111.9(3) . . ?
O64 S7 C108 106.1(4) . . ?
C118 O50 H50 109.5 . . ?
C112 C104 C114 120.1(6) . . ?
C112 C104 C120 118.1(6) . . ?
C120 C104 C114 121.8(6) . . ?
C108 C106 H106 119.9 . . ?
C108 C106 C112 120.2(7) . . ?
C112 C106 H106 119.9 . . ?
C106 C108 S7 119.4(6) . . ?
C106 C108 C118 120.1(6) . . ?
C118 C108 S7 120.5(5) . . ?
C112 C110 H110 119.3 . . ?
C122 C110 H110 119.3 . . ?
C122 C110 C112 121.4(6) . . ?
C104 C112 C110 118.2(6) . . ?
C106 C112 C104 120.4(6) . . ?
C106 C112 C110 121.3(7) . . ?
C104 C114 H114 119.6 . . ?
C116 C114 C104 120.8(6) . . ?
C116 C114 H114 119.6 . . ?
O52 C116 C114 122.1(6) . . ?
O52 C116 C122 118.6(6) . . ?
C114 C116 C122 119.3(6) . . ?
O50 C118 C108 115.7(6) . . ?
O50 C118 C120 124.6(7) . . ?
C120 C118 C108 119.6(6) . . ?
C104 C120 H120 119.2 . . ?
C118 C120 C104 121.5(6) . . ?
C118 C120 H120 119.2 . . ?
C110 C122 S3 118.8(5) . . ?
C110 C122 C116 120.0(6) . . ?
C116 C122 S3 121.2(5) . . ?
O84 S5 O86 112.5(3) . . ?
O84 S5 C49 106.0(3) . . ?
O86 S5 C49 107.4(3) . . ?
O88 S5 O84 112.8(3) . . ?
O88 S5 O86 111.4(3) . . ?
O88 S5 C49 106.2(3) . . ?
O90 S11 O94 111.2(4) . . ?
O90 S11 C3 105.5(3) . . ?
O94 S11 C3 105.6(3) . . ?
O96 S11 O90 113.5(4) . . ?
O96 S11 O94 112.3(4) . . ?
O96 S11 C3 108.2(3) . . ?
C23 O82 H82A 109.5 . . ?
C95 O92 H92 109.5 . . ?
C93 C3 S11 118.4(6) . . ?
C93 C3 C95 120.5(6) . . ?
C95 C3 S11 120.8(5) . . ?
O82 C23 C49 116.1(6) . . ?
O82 C23 C101 123.6(6) . . ?
C101 C23 C49 120.3(6) . . ?
C47 C25 C97 119.4(6) . . ?
C93 C25 C47 121.4(6) . . ?
C93 C25 C97 119.2(6) . . ?
C25 C47 H47 119.6 . . ?
C49 C47 C25 120.7(6) . . ?
C49 C47 H47 119.7 . . ?
C23 C49 S5 120.5(5) . . ?
C47 C49 S5 119.8(5) . . ?
C47 C49 C23 119.7(6) . . ?
C3 C93 C25 120.4(7) . . ?
C3 C93 H93 119.8 . . ?
C25 C93 H93 119.8 . . ?
O92 C95 C3 118.3(6) . . ?
O92 C95 C99 121.9(7) . . ?
C99 C95 C3 119.7(6) . . ?
C99 C97 C25 119.7(6) . . ?
C99 C97 C101 121.2(7) . . ?
C101 C97 C25 119.0(6) . . ?
C95 C99 C97 120.2(7) . . ?
C95 C99 H99 119.9 . . ?
C97 C99 H99 119.9 . . ?
C23 C101 C97 120.8(6) . . ?
C23 C101 H101 119.6 . . ?
C97 C101 H101 119.6 . . ?
O24 S6 C24 105.0(3) . . ?
O26 S6 O24 111.9(3) . . ?
O26 S6 C24 107.6(3) . . ?
O30 S6 O24 111.9(4) . . ?
O30 S6 O26 113.3(4) . . ?
O30 S6 C24 106.6(3) . . ?
O20 S8 C32 106.6(3) . . ?
O28 S8 O20 112.6(4) . . ?
O28 S8 C32 105.5(3) . . ?
O32 S8 O20 112.3(4) . . ?
O32 S8 O28 112.8(4) . . ?
O32 S8 C32 106.4(3) . . ?
C38 O18 H18 109.5 . . ?
C40 O22 H22 109.5 . . ?
C28 C22 H22C 119.8 . . ?
C38 C22 H22C 119.7 . . ?
C38 C22 C28 120.5(6) . . ?
C34 C24 S6 119.9(5) . . ?
C34 C24 C38 120.8(6) . . ?
C38 C24 S6 119.1(5) . . ?
C28 C26 H26 119.5 . . ?
C40 C26 H26 119.5 . . ?
C40 C26 C28 121.0(6) . . ?
C22 C28 C36 119.5(6) . . ?
C26 C28 C22 121.3(6) . . ?
C26 C28 C36 119.1(6) . . ?
C32 C30 H30 119.8 . . ?
C32 C30 C36 120.5(6) . . ?
C36 C30 H30 119.8 . . ?
C30 C32 S8 119.4(5) . . ?
C30 C32 C40 120.4(6) . . ?
C40 C32 S8 120.2(5) . . ?
C24 C34 H34 119.7 . . ?
C24 C34 C36 120.7(6) . . ?
C36 C34 H34 119.7 . . ?
C28 C36 C34 118.4(6) . . ?
C30 C36 C28 119.5(6) . . ?
C30 C36 C34 122.1(6) . . ?
O18 C38 C22 122.1(6) . . ?
O18 C38 C24 117.7(6) . . ?
C22 C38 C24 120.1(6) . . ?
O22 C40 C26 122.4(6) . . ?
O22 C40 C32 118.3(6) . . ?
C26 C40 C32 119.4(6) . . ?
O34 S10 C42 104.1(3) . . ?
O36 S10 O34 111.5(3) . . ?
O36 S10 C42 107.5(3) . . ?
O38 S10 O34 112.7(3) . . ?
O38 S10 O36 112.5(3) . . ?
O38 S10 C42 108.0(3) . . ?
O42 S12 C56 105.1(4) . . ?
O44 S12 O42 113.0(4) . . ?
O44 S12 C56 107.9(4) . . ?
O46 S12 O42 111.4(4) . . ?
O46 S12 O44 112.9(4) . . ?
O46 S12 C56 106.0(4) . . ?
C46 O40 H40 109.5 . . ?
C60 O48 H48 109.5 . . ?
C44 C42 S10 120.7(5) . . ?
C44 C42 C46 120.7(7) . . ?
C46 C42 S10 118.6(6) . . ?
C42 C44 H44 119.0 . . ?
C42 C44 C50 121.9(6) . . ?
C50 C44 H44 119.0 . . ?
O40 C46 C42 117.7(7) . . ?
O40 C46 C52 124.3(7) . . ?
C52 C46 C42 118.0(7) . . ?
C52 C48 C50 118.3(7) . . ?
C52 C48 C54 122.5(7) . . ?
C54 C48 C50 119.1(8) . . ?
C48 C50 C44 118.9(7) . . ?
C58 C50 C44 121.2(7) . . ?
C58 C50 C48 119.9(7) . . ?
C46 C52 C48 122.0(7) . . ?
C46 C52 H52 119.0 . . ?
C48 C52 H52 118.9 . . ?
C48 C54 H54 119.5 . . ?
C60 C54 C48 121.0(8) . . ?
C60 C54 H54 119.5 . . ?
C58 C56 S12 119.8(6) . . ?
C58 C56 C60 118.7(7) . . ?
C60 C56 S12 121.5(6) . . ?
C50 C58 C56 121.0(7) . . ?
C50 C58 H58 119.5 . . ?
C56 C58 H58 119.5 . . ?
O48 C60 C54 123.3(9) . . ?
O48 C60 C56 116.3(9) . . ?
C54 C60 C56 120.4(7) . . ?
H2A O2 H2B 104.5 . . ?
H3C O3 H3D 104.4 . . ?
H5C O5 H5D 104.7 . . ?
H9C O9 H9D 104.7 . . ?
H11C O11 H11D 104.4 . . ?
H13C O13 H13D 104.4 . . ?
H15C O15 H15D 104.5 . . ?
H17C O17 H17D 104.6 . . ?
H19C O19 H19D 104.4 . . ?
H21A O21 H21B 104.4 . . ?
H23C O23 H23D 104.5 . . ?
H25C O25 H25D 104.5 . . ?
H27C O27 H27D 104.8 . . ?
H29A O29 H29B 104.5 . . ?
H31A O31 H31B 104.5 . . ?
H33A O33 H33B 104.4 . . ?
H35A O35 H35B 104.6 . . ?
H37A O37 H37B 104.3 . . ?
H39A O39 H39B 104.6 . . ?
H41A O41 H41B 109.5 . . ?
H43A O43 H43B 104.7 . . ?
H45A O45 H45B 104.4 . . ?
H47A O47 H47B 104.6 . . ?
H49A O49 H49B 104.6 . . ?
H51A O51 H51B 104.3 . . ?
H53A O53 H53B 104.4 . . ?
H55A O55 H55B 104.4 . . ?
H57A O57 H57B 104.4 . . ?
H59A O59 H59B 104.6 . . ?
H61A O61 H61B 104.4 . . ?
H63A O63 H63B 104.5 . . ?
H65A O65 H65B 104.5 . . ?
H67A O67 H67B 104.5 . . ?
H69A O69 H69B 109.4 . . ?
H71A O71 H71B 104.6 . . ?
H73A O73 H73B 104.5 . . ?
H75A O75 H75B 104.5 . . ?
H77A O77 H77B 104.5 . . ?
H81A O81 H81B 104.5 . . ?
H83A O83 H83B 104.5 . . ?
H85A O85 H85B 104.6 . . ?
H87A O87 H87B 104.6 . . ?
H89A O89 H89B 104.5 . . ?
H91A O91 H91B 104.6 . . ?
H93A O93 H93B 104.6 . . ?
H95A O95 H95B 104.5 . . ?
H97A O97 H97B 104.5 . . ?
H98A O98 H98B 104.4 . . ?
H99A O99 H99B 104.4 . . ?
H10C O100 H10D 104.6 . . ?
H10E O102 H10F 104.6 . . ?
H10G O103 H10H 104.5 . . ?
H10I O104 H10J 104.4 . . ?
H10K O105 H10L 104.4 . . ?
H10M O106 H10N 104.4 . . ?
H10O O107 H10P 104.5 . . ?
H10Q O108 H10R 104.5 . . ?
H10S O109 H10T 104.4 . . ?
H11E O110 H11F 104.5 . . ?
H11G O111 H11H 104.4 . . ?
H11I O112 H11J 104.4 . . ?
H11K O113 H11L 104.5 . . ?
H11M O114 H11N 104.6 . . ?
H11O O115 H11P 104.4 . . ?
C62 N1 C84 119.0(6) . . ?
C62 N1 C86 120.4(5) . . ?
C84 N1 C86 120.3(6) . . ?
H4A N4 H4B 120.0 . . ?
C90 N4 H4A 120.0 . . ?
C90 N4 H4B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C90 N6 H6A 120.0 . . ?
C90 N6 H6B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C96 N8 H8A 120.0 . . ?
C96 N8 H8B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C96 N10 H10A 120.0 . . ?
C96 N10 H10B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C102 N12 H12A 120.0 . . ?
C102 N12 H12B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C102 N14 H14A 120.0 . . ?
C102 N14 H14B 120.0 . . ?
N1 C62 C68 120.6(6) . . ?
C72 C62 N1 120.1(6) . . ?
C72 C62 C68 119.3(7) . . ?
C66 C64 C74 119.8(7) . . ?
C66 C64 C90 122.2(6) . . ?
C74 C64 C90 117.9(7) . . ?
C64 C66 H66 119.8 . . ?
C64 C66 C68 120.3(6) . . ?
C68 C66 H66 119.8 . . ?
C62 C68 H68 120.0 . . ?
C66 C68 C62 120.0(7) . . ?
C66 C68 H68 120.0 . . ?
C76 C70 H70 120.0 . . ?
C92 C70 H70 120.0 . . ?
C92 C70 C76 120.0(7) . . ?
C62 C72 H72 119.8 . . ?
C62 C72 C74 120.3(7) . . ?
C74 C72 H72 119.9 . . ?
C64 C74 C72 120.2(7) . . ?
C64 C74 H74 119.9 . . ?
C72 C74 H74 119.9 . . ?
C70 C76 H76 119.9 . . ?
C84 C76 C70 120.3(7) . . ?
C84 C76 H76 119.9 . . ?
C80 C78 H78 120.7 . . ?
C80 C78 C84 118.7(7) . . ?
C84 C78 H78 120.7 . . ?
C78 C80 H80 119.4 . . ?
C92 C80 C78 121.1(7) . . ?
C92 C80 H80 119.4 . . ?
C86 C82 H82 119.8 . . ?
C94 C82 H82 119.8 . . ?
C94 C82 C86 120.4(7) . . ?
C76 C84 N1 121.0(6) . . ?
C76 C84 C78 120.1(6) . . ?
C78 C84 N1 118.9(6) . . ?
N1 C86 C88 120.5(6) . . ?
C82 C86 N1 120.1(6) . . ?
C82 C86 C88 119.4(7) . . ?
C86 C88 H88 120.4 . . ?
C98 C88 C86 119.2(7) . . ?
C98 C88 H88 120.4 . . ?
N4 C90 C64 119.6(7) . . ?
N6 C90 N4 119.9(7) . . ?
N6 C90 C64 120.5(6) . . ?
C70 C92 C80 119.8(6) . . ?
C70 C92 C96 119.3(7) . . ?
C80 C92 C96 120.9(7) . . ?
C82 C94 H94 119.6 . . ?
C100 C94 C82 120.9(8) . . ?
C100 C94 H94 119.6 . . ?
N8 C96 N10 121.1(7) . . ?
N8 C96 C92 120.1(8) . . ?
N10 C96 C92 118.9(7) . . ?
C88 C98 H98 119.2 . . ?
C88 C98 C100 121.7(7) . . ?
C100 C98 H98 119.1 . . ?
C94 C100 C98 118.4(8) . . ?
C94 C100 C102 120.0(8) . . ?
C98 C100 C102 121.5(8) . . ?
N12 C102 C100 120.2(9) . . ?
N14 C102 N12 121.3(9) . . ?
N14 C102 C100 118.5(8) . . ?
C7 N2 C13 122.0(6) . . ?
C7 N2 C51 121.7(6) . . ?
C51 N2 C13 115.0(5) . . ?
H5A N5 H5B 120.0 . . ?
C61 N5 H5A 120.0 . . ?
C61 N5 H5B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C105 N7 H7A 120.0 . . ?
C105 N7 H7B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C29 N9 H9A 120.0 . . ?
C29 N9 H9B 120.0 . . ?
H15A N15 H15B 120.0 . . ?
C105 N15 H15A 120.0 . . ?
C105 N15 H15B 120.0 . . ?
H17A N17 H17B 120.0 . . ?
C29 N17 H17A 120.0 . . ?
C29 N17 H17B 120.0 . . ?
H19A N19 H19B 120.0 . . ?
C61 N19 H19A 120.0 . . ?
C61 N19 H19B 120.0 . . ?
N2 C7 C113 122.3(6) . . ?
N2 C7 C117 119.6(6) . . ?
C117 C7 C113 118.1(6) . . ?
C107 C13 N2 119.5(6) . . ?
C107 C13 C111 119.7(6) . . ?
C111 C13 N2 120.8(6) . . ?
C113 C15 H15 119.0 . . ?
C113 C15 C121 122.0(7) . . ?
C121 C15 H15 119.0 . . ?
C51 C27 H27 120.0 . . ?
C103 C27 H27 120.0 . . ?
C103 C27 C51 120.0(6) . . ?
N9 C29 N17 120.3(7) . . ?
N9 C29 C109 121.3(7) . . ?
N17 C29 C109 118.4(7) . . ?
C27 C51 N2 119.9(6) . . ?
C27 C51 C59 119.2(6) . . ?
C59 C51 N2 120.7(6) . . ?
C59 C53 H53 120.0 . . ?
C109 C53 H53 120.0 . . ?
C109 C53 C59 119.9(6) . . ?
C57 C55 H55 120.0 . . ?
C107 C55 H55 120.0 . . ?
C107 C55 C57 120.0(6) . . ?
C55 C57 C105 117.6(6) . . ?
C115 C57 C55 120.1(6) . . ?
C115 C57 C105 122.3(6) . . ?
C51 C59 H59 119.6 . . ?
C53 C59 C51 120.7(6) . . ?
C53 C59 H59 119.7 . . ?
N5 C61 N19 121.0(8) . . ?
N5 C61 C121 120.1(8) . . ?
N19 C61 C121 118.9(8) . . ?
C27 C103 H103 120.1 . . ?
C27 C103 C109 119.8(6) . . ?
C109 C103 H103 120.1 . . ?
N7 C105 N15 121.9(7) . . ?
N7 C105 C57 120.4(7) . . ?
N15 C105 C57 117.7(7) . . ?
C13 C107 H107 120.0 . . ?
C55 C107 C13 120.0(6) . . ?
C55 C107 H107 120.0 . . ?
C53 C109 C29 119.2(6) . . ?
C53 C109 C103 120.3(6) . . ?
C103 C109 C29 120.4(6) . . ?
C13 C111 H111 120.2 . . ?
C115 C111 C13 119.6(7) . . ?
C115 C111 H111 120.2 . . ?
C7 C113 H113 119.9 . . ?
C15 C113 C7 120.3(7) . . ?
C15 C113 H113 119.9 . . ?
C57 C115 C111 120.6(7) . . ?
C57 C115 H115 119.7 . . ?
C111 C115 H115 119.7 . . ?
C7 C117 H117 119.7 . . ?
C119 C117 C7 120.5(7) . . ?
C119 C117 H117 119.7 . . ?
C117 C119 H119 119.6 . . ?
C121 C119 C117 120.8(7) . . ?
C121 C119 H119 119.6 . . ?
C15 C121 C61 121.6(7) . . ?
C119 C121 C15 118.3(7) . . ?
C119 C121 C61 119.9(7) . . ?
H3A N3 H3B 120.0 . . ?
C69 N3 H3A 120.0 . . ?
C69 N3 H3B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C69 N11 H11A 120.0 . . ?
C69 N11 H11B 120.0 . . ?
H13A N13 H13B 120.0 . . ?
C143 N13 H13A 120.0 . . ?
C143 N13 H13B 120.0 . . ?
C127 N21 C63 121.2(6) . . ?
C127 N21 C131 117.5(5) . . ?
C131 N21 C63 120.0(6) . . ?
H23A N23 H23B 120.0 . . ?
C35 N23 H23A 120.0 . . ?
C35 N23 H23B 120.0 . . ?
H25A N25 H25B 120.0 . . ?
C35 N25 H25A 120.0 . . ?
C35 N25 H25B 120.0 . . ?
H27A N27 H27B 120.0 . . ?
C143 N27 H27A 120.0 . . ?
C143 N27 H27B 120.0 . . ?
C131 C2 H2 119.9 . . ?
C131 C2 C141 120.1(7) . . ?
C141 C2 H2 119.9 . . ?
C133 C17 C35 120.5(7) . . ?
C133 C17 C137 119.5(6) . . ?
C137 C17 C35 120.0(7) . . ?
C127 C31 H31 119.8 . . ?
C127 C31 C133 120.4(6) . . ?
C133 C31 H31 119.8 . . ?
C63 C33 H33 120.1 . . ?
C67 C33 H33 120.1 . . ?
C67 C33 C63 119.8(7) . . ?
N23 C35 C17 119.8(8) . . ?
N25 C35 N23 119.3(8) . . ?
N25 C35 C17 120.9(7) . . ?
C33 C63 N21 120.7(6) . . ?
C123 C63 N21 119.5(6) . . ?
C123 C63 C33 119.8(6) . . ?
C67 C65 C69 121.4(7) . . ?
C125 C65 C67 118.9(6) . . ?
C125 C65 C69 119.8(7) . . ?
C33 C67 C65 120.5(7) . . ?
C33 C67 H67 119.7 . . ?
C65 C67 H67 119.7 . . ?
N3 C69 N11 118.9(7) . . ?
N3 C69 C65 119.9(7) . . ?
N11 C69 C65 121.2(8) . . ?
C139 C71 C141 119.7(7) . . ?
C139 C71 C143 121.2(8) . . ?
C141 C71 C143 119.1(7) . . ?
C63 C123 H123 119.6 . . ?
C125 C123 C63 120.9(7) . . ?
C125 C123 H123 119.6 . . ?
C65 C125 H125 120.0 . . ?
C123 C125 C65 120.1(7) . . ?
C123 C125 H125 120.0 . . ?
C31 C127 N21 120.1(6) . . ?
C31 C127 C129 120.0(6) . . ?
C129 C127 N21 119.8(6) . . ?
C127 C129 H129 120.0 . . ?
C127 C129 C137 120.0(6) . . ?
C137 C129 H129 120.0 . . ?
C2 C131 N21 121.4(6) . . ?
C2 C131 C135 119.8(7) . . ?
C135 C131 N21 118.8(6) . . ?
C17 C133 C31 120.3(6) . . ?
C17 C133 H133 119.8 . . ?
C31 C133 H133 119.8 . . ?
C131 C135 H135 119.8 . . ?
C131 C135 C139 120.5(7) . . ?
C139 C135 H135 119.8 . . ?
C17 C137 C129 119.8(6) . . ?
C17 C137 H137 120.1 . . ?
C129 C137 H137 120.1 . . ?
C71 C139 C135 119.4(8) . . ?
C71 C139 H139 120.3 . . ?
C135 C139 H139 120.3 . . ?
C2 C141 C71 119.9(7) . . ?
C2 C141 H141 120.0 . . ?
C71 C141 H141 120.0 . . ?
N13 C143 N27 120.3(9) . . ?
N13 C143 C71 121.1(9) . . ?
N27 C143 C71 118.6(8) . . ?
C73 N16 C126 115.3(5) . . ?
C138 N16 C73 121.7(5) . . ?
C138 N16 C126 120.5(5) . . ?
H18A N18 H18B 120.0 . . ?
C134 N18 H18A 120.0 . . ?
C134 N18 H18B 120.0 . . ?
H20A N20 H20B 120.0 . . ?
C37 N20 H20A 120.0 . . ?
C37 N20 H20B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
C134 N22 H22A 120.0 . . ?
C134 N22 H22B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C37 N24 H24A 120.0 . . ?
C37 N24 H24B 120.0 . . ?
H26A N26 H26B 120.0 . . ?
C81 N26 H26A 120.0 . . ?
C81 N26 H26B 120.0 . . ?
H28A N28 H28B 120.0 . . ?
C81 N28 H28A 120.0 . . ?
C81 N28 H28B 120.0 . . ?
C39 C5 C81 120.6(7) . . ?
C79 C5 C39 118.2(7) . . ?
C79 C5 C81 121.2(7) . . ?
C73 C9 H9 120.0 . . ?
C136 C9 H9 120.1 . . ?
C136 C9 C73 119.9(6) . . ?
C130 C19 C37 119.2(6) . . ?
C130 C19 C136 120.1(6) . . ?
C136 C19 C37 120.8(6) . . ?
N20 C37 N24 121.9(6) . . ?
N20 C37 C19 120.7(7) . . ?
N24 C37 C19 117.4(6) . . ?
C5 C39 H39 119.5 . . ?
C77 C39 C5 121.1(7) . . ?
C77 C39 H39 119.4 . . ?
C9 C73 N16 119.0(6) . . ?
C9 C73 C75 119.5(6) . . ?
C75 C73 N16 121.3(6) . . ?
C73 C75 H75 119.8 . . ?
C130 C75 C73 120.3(6) . . ?
C130 C75 H75 119.8 . . ?
C39 C77 H77 120.5 . . ?
C39 C77 C138 119.1(6) . . ?
C138 C77 H77 120.5 . . ?
C5 C79 H79 119.1 . . ?
C144 C79 C5 121.9(7) . . ?
C144 C79 H79 119.0 . . ?
N26 C81 N28 121.0(8) . . ?
N26 C81 C5 118.9(8) . . ?
N28 C81 C5 120.1(8) . . ?
C126 C124 H124 120.0 . . ?
C128 C124 H124 120.0 . . ?
C128 C124 C126 120.1(6) . . ?
C124 C126 N16 118.8(6) . . ?
C142 C126 N16 120.7(6) . . ?
C142 C126 C124 120.5(6) . . ?
C124 C128 H128 120.6 . . ?
C124 C128 C140 118.9(7) . . ?
C140 C128 H128 120.5 . . ?
C19 C130 H130 119.9 . . ?
C75 C130 C19 120.2(6) . . ?
C75 C130 H130 119.9 . . ?
C140 C132 H132 120.5 . . ?
C140 C132 C142 119.1(6) . . ?
C142 C132 H132 120.5 . . ?
N18 C134 N22 121.5(6) . . ?
N18 C134 C140 120.2(6) . . ?
N22 C134 C140 118.2(6) . . ?
C9 C136 C19 119.9(6) . . ?
C9 C136 H136 120.0 . . ?
C19 C136 H136 120.1 . . ?
N16 C138 C77 120.1(6) . . ?
C144 C138 N16 120.4(6) . . ?
C144 C138 C77 119.5(6) . . ?
C128 C140 C134 117.7(6) . . ?
C132 C140 C128 121.6(6) . . ?
C132 C140 C134 120.7(6) . . ?
C126 C142 C132 119.8(6) . . ?
C126 C142 H142 120.1 . . ?
C132 C142 H142 120.1 . . ?
C79 C144 C138 120.1(7) . . ?
C79 C144 H144 119.9 . . ?
C138 C144 H144 119.9 . . ?

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
S1 C6 C12 O8 -3.9(8) . . . . ?
S1 C6 C12 C8 177.9(5) . . . . ?
S4 C16 C20 O14 -0.7(10) . . . . ?
S4 C16 C20 C10 179.4(6) . . . . ?
O1 S1 C6 C1 -124.1(6) . . . . ?
O1 S1 C6 C12 61.1(6) . . . . ?
O4 S1 C6 C1 -3.1(6) . . . . ?
O4 S1 C6 C12 -177.8(5) . . . . ?
O6 S1 C6 C1 114.4(6) . . . . ?
O6 S1 C6 C12 -60.4(6) . . . . ?
O10 S4 C16 C14 -114.4(6) . . . . ?
O10 S4 C16 C20 63.6(7) . . . . ?
O12 S4 C16 C14 125.7(6) . . . . ?
O12 S4 C16 C20 -56.3(7) . . . . ?
O16 S4 C16 C14 4.3(7) . . . . ?
O16 S4 C16 C20 -177.7(6) . . . . ?
C1 C4 C14 C16 -178.9(6) . . . . ?
C1 C4 C18 C8 -2.6(10) . . . . ?
C1 C4 C18 C10 178.3(6) . . . . ?
C1 C6 C12 O8 -178.8(6) . . . . ?
C1 C6 C12 C8 3.0(10) . . . . ?
C4 C1 C6 S1 -176.1(5) . . . . ?
C4 C1 C6 C12 -1.4(10) . . . . ?
C4 C14 C16 S4 179.3(5) . . . . ?
C4 C14 C16 C20 1.3(11) . . . . ?
C6 C1 C4 C14 -179.3(6) . . . . ?
C6 C1 C4 C18 1.2(10) . . . . ?
C12 C8 C18 C4 4.2(11) . . . . ?
C12 C8 C18 C10 -176.7(7) . . . . ?
C14 C4 C18 C8 177.9(6) . . . . ?
C14 C4 C18 C10 -1.2(10) . . . . ?
C14 C16 C20 O14 177.4(7) . . . . ?
C14 C16 C20 C10 -2.5(11) . . . . ?
C18 C4 C14 C16 0.5(10) . . . . ?
C18 C8 C12 O8 177.4(7) . . . . ?
C18 C8 C12 C6 -4.5(10) . . . . ?
C18 C10 C20 O14 -178.0(8) . . . . ?
C18 C10 C20 C16 1.9(12) . . . . ?
C20 C10 C18 C4 0.0(11) . . . . ?
C20 C10 C18 C8 -179.1(7) . . . . ?
S2 C45 C83 O70 5.8(9) . . . . ?
S2 C45 C83 C41 -174.7(6) . . . . ?
S2 C45 C91 C21 174.2(5) . . . . ?
S9 C87 C89 C21 179.1(5) . . . . ?
O66 C85 C87 S9 1.7(9) . . . . ?
O66 C85 C87 C89 -178.3(6) . . . . ?
O68 S2 C45 C83 -56.9(6) . . . . ?
O68 S2 C45 C91 130.6(6) . . . . ?
O72 S2 C45 C83 62.2(6) . . . . ?
O72 S2 C45 C91 -110.3(6) . . . . ?
O74 S2 C45 C83 -177.2(6) . . . . ?
O74 S2 C45 C91 10.3(7) . . . . ?
O76 S9 C87 C85 -57.1(6) . . . . ?
O76 S9 C87 C89 122.8(6) . . . . ?
O78 S9 C87 C85 -176.4(6) . . . . ?
O78 S9 C87 C89 3.6(7) . . . . ?
O80 S9 C87 C85 63.8(7) . . . . ?
O80 S9 C87 C89 -116.3(6) . . . . ?
C11 C21 C89 C87 0.6(10) . . . . ?
C11 C21 C91 C45 -2.1(10) . . . . ?
C11 C41 C83 O70 -177.7(6) . . . . ?
C11 C41 C83 C45 2.9(10) . . . . ?
C11 C43 C85 O66 178.9(6) . . . . ?
C11 C43 C85 C87 0.1(10) . . . . ?
C21 C11 C41 C83 -3.2(10) . . . . ?
C21 C11 C43 C85 -0.4(10) . . . . ?
C41 C11 C21 C89 -179.8(6) . . . . ?
C41 C11 C21 C91 2.8(10) . . . . ?
C41 C11 C43 C85 179.5(6) . . . . ?
C43 C11 C21 C89 0.1(10) . . . . ?
C43 C11 C21 C91 -177.3(6) . . . . ?
C43 C11 C41 C83 176.9(6) . . . . ?
C43 C85 C87 S9 -179.4(5) . . . . ?
C43 C85 C87 C89 0.6(10) . . . . ?
C83 C45 C91 C21 1.8(10) . . . . ?
C85 C87 C89 C21 -0.9(10) . . . . ?
C89 C21 C91 C45 -179.5(6) . . . . ?
C91 C21 C89 C87 177.9(6) . . . . ?
C91 C45 C83 O70 178.3(6) . . . . ?
C91 C45 C83 C41 -2.2(11) . . . . ?
S7 C108 C118 O50 3.4(9) . . . . ?
S7 C108 C118 C120 -177.6(5) . . . . ?
O50 C118 C120 C104 180.0(6) . . . . ?
O52 C116 C122 S3 0.0(9) . . . . ?
O52 C116 C122 C110 -178.4(6) . . . . ?
O54 S3 C122 C110 -9.5(6) . . . . ?
O54 S3 C122 C116 172.1(6) . . . . ?
O56 S7 C108 C106 1.1(7) . . . . ?
O56 S7 C108 C118 179.0(6) . . . . ?
O58 S3 C122 C110 -131.1(6) . . . . ?
O58 S3 C122 C116 50.5(6) . . . . ?
O60 S3 C122 C110 108.9(6) . . . . ?
O60 S3 C122 C116 -69.5(6) . . . . ?
O62 S7 C108 C106 121.4(6) . . . . ?
O62 S7 C108 C118 -60.7(6) . . . . ?
O64 S7 C108 C106 -119.4(6) . . . . ?
O64 S7 C108 C118 58.5(6) . . . . ?
C104 C114 C116 O52 -179.4(6) . . . . ?
C104 C114 C116 C122 -2.2(10) . . . . ?
C106 C108 C118 O50 -178.6(6) . . . . ?
C106 C108 C118 C120 0.3(10) . . . . ?
C108 C106 C112 C104 -1.6(11) . . . . ?
C108 C106 C112 C110 177.0(7) . . . . ?
C108 C118 C120 C104 1.1(10) . . . . ?
C112 C104 C114 C116 -1.2(10) . . . . ?
C112 C104 C120 C118 -2.7(10) . . . . ?
C112 C106 C108 S7 177.9(5) . . . . ?
C112 C106 C108 C118 0.0(11) . . . . ?
C112 C110 C122 S3 178.5(5) . . . . ?
C112 C110 C122 C116 -3.1(10) . . . . ?
C114 C104 C112 C106 -178.8(6) . . . . ?
C114 C104 C112 C110 2.5(10) . . . . ?
C114 C104 C120 C118 179.1(6) . . . . ?
C114 C116 C122 S3 -177.2(5) . . . . ?
C114 C116 C122 C110 4.4(10) . . . . ?
C120 C104 C112 C106 2.9(10) . . . . ?
C120 C104 C112 C110 -175.7(6) . . . . ?
C120 C104 C114 C116 176.9(6) . . . . ?
C122 C110 C112 C104 -0.4(10) . . . . ?
C122 C110 C112 C106 -179.0(6) . . . . ?
S11 C3 C93 C25 176.1(5) . . . . ?
S11 C3 C95 O92 4.2(9) . . . . ?
S11 C3 C95 C99 -176.8(5) . . . . ?
O82 C23 C49 S5 -1.0(8) . . . . ?
O82 C23 C49 C47 177.7(6) . . . . ?
O82 C23 C101 C97 179.5(6) . . . . ?
O84 S5 C49 C23 -60.2(6) . . . . ?
O84 S5 C49 C47 121.2(6) . . . . ?
O86 S5 C49 C23 60.3(6) . . . . ?
O86 S5 C49 C47 -118.4(6) . . . . ?
O88 S5 C49 C23 179.5(5) . . . . ?
O88 S5 C49 C47 0.9(6) . . . . ?
O90 S11 C3 C93 -107.5(6) . . . . ?
O90 S11 C3 C95 66.6(6) . . . . ?
O92 C95 C99 C97 178.8(6) . . . . ?
O94 S11 C3 C93 10.3(7) . . . . ?
O94 S11 C3 C95 -175.6(6) . . . . ?
O96 S11 C3 C93 130.7(6) . . . . ?
O96 S11 C3 C95 -55.2(7) . . . . ?
C3 C95 C99 C97 -0.2(10) . . . . ?
C25 C47 C49 S5 -178.2(5) . . . . ?
C25 C47 C49 C23 3.1(10) . . . . ?
C25 C97 C99 C95 4.0(10) . . . . ?
C25 C97 C101 C23 2.4(10) . . . . ?
C47 C25 C93 C3 -179.5(6) . . . . ?
C47 C25 C97 C99 176.5(6) . . . . ?
C47 C25 C97 C101 -2.1(9) . . . . ?
C49 C23 C101 C97 0.0(10) . . . . ?
C93 C3 C95 O92 178.2(6) . . . . ?
C93 C3 C95 C99 -2.8(10) . . . . ?
C93 C25 C47 C49 -179.3(6) . . . . ?
C93 C25 C97 C99 -4.9(9) . . . . ?
C93 C25 C97 C101 176.6(6) . . . . ?
C95 C3 C93 C25 1.9(10) . . . . ?
C97 C25 C47 C49 -0.7(9) . . . . ?
C97 C25 C93 C3 1.9(10) . . . . ?
C99 C97 C101 C23 -176.1(6) . . . . ?
C101 C23 C49 S5 178.5(5) . . . . ?
C101 C23 C49 C47 -2.8(10) . . . . ?
C101 C97 C99 C95 -177.5(6) . . . . ?
S6 C24 C34 C36 -175.0(5) . . . . ?
S6 C24 C38 O18 -2.3(9) . . . . ?
S6 C24 C38 C22 175.7(5) . . . . ?
S8 C32 C40 O22 -5.1(9) . . . . ?
S8 C32 C40 C26 174.8(5) . . . . ?
O20 S8 C32 C30 -118.9(6) . . . . ?
O20 S8 C32 C40 63.3(6) . . . . ?
O24 S6 C24 C34 109.8(6) . . . . ?
O24 S6 C24 C38 -65.2(6) . . . . ?
O26 S6 C24 C34 -130.9(6) . . . . ?
O26 S6 C24 C38 54.1(6) . . . . ?
O28 S8 C32 C30 1.0(7) . . . . ?
O28 S8 C32 C40 -176.7(6) . . . . ?
O30 S6 C24 C34 -9.1(7) . . . . ?
O30 S6 C24 C38 176.0(6) . . . . ?
O32 S8 C32 C30 121.0(6) . . . . ?
O32 S8 C32 C40 -56.7(7) . . . . ?
C22 C28 C36 C30 -179.6(6) . . . . ?
C22 C28 C36 C34 0.7(9) . . . . ?
C24 C34 C36 C28 -0.6(10) . . . . ?
C24 C34 C36 C30 179.7(6) . . . . ?
C26 C28 C36 C30 -2.1(9) . . . . ?
C26 C28 C36 C34 178.3(6) . . . . ?
C28 C22 C38 O18 177.3(6) . . . . ?
C28 C22 C38 C24 -0.7(10) . . . . ?
C28 C26 C40 O22 179.9(6) . . . . ?
C28 C26 C40 C32 -0.1(10) . . . . ?
C30 C32 C40 O22 177.2(6) . . . . ?
C30 C32 C40 C26 -2.9(10) . . . . ?
C32 C30 C36 C28 -0.8(10) . . . . ?
C32 C30 C36 C34 178.8(6) . . . . ?
C34 C24 C38 O18 -177.2(6) . . . . ?
C34 C24 C38 C22 0.8(10) . . . . ?
C36 C30 C32 S8 -174.4(5) . . . . ?
C36 C30 C32 C40 3.3(10) . . . . ?
C38 C22 C28 C26 -177.6(6) . . . . ?
C38 C22 C28 C36 -0.1(10) . . . . ?
C38 C24 C34 C36 -0.1(10) . . . . ?
C40 C26 C28 C22 180.0(6) . . . . ?
C40 C26 C28 C36 2.5(10) . . . . ?
S10 C42 C44 C50 179.3(5) . . . . ?
S10 C42 C46 O40 2.2(8) . . . . ?
S10 C42 C46 C52 -178.2(5) . . . . ?
S12 C56 C58 C50 177.6(5) . . . . ?
S12 C56 C60 O48 3.9(11) . . . . ?
S12 C56 C60 C54 -177.9(7) . . . . ?
O34 S10 C42 C44 -1.1(6) . . . . ?
O34 S10 C42 C46 178.9(5) . . . . ?
O36 S10 C42 C44 117.3(6) . . . . ?
O36 S10 C42 C46 -62.7(6) . . . . ?
O38 S10 C42 C44 -121.1(6) . . . . ?
O38 S10 C42 C46 58.9(6) . . . . ?
O40 C46 C52 C48 178.5(7) . . . . ?
O42 S12 C56 C58 3.5(7) . . . . ?
O42 S12 C56 C60 -178.4(6) . . . . ?
O44 S12 C56 C58 124.3(6) . . . . ?
O44 S12 C56 C60 -57.6(7) . . . . ?
O46 S12 C56 C58 -114.5(6) . . . . ?
O46 S12 C56 C60 63.6(8) . . . . ?
C42 C44 C50 C48 -1.1(10) . . . . ?
C42 C44 C50 C58 -179.5(6) . . . . ?
C42 C46 C52 C48 -1.1(11) . . . . ?
C44 C42 C46 O40 -177.8(6) . . . . ?
C44 C42 C46 C52 1.8(10) . . . . ?
C44 C50 C58 C56 178.3(6) . . . . ?
C46 C42 C44 C50 -0.7(10) . . . . ?
C48 C50 C58 C56 -0.1(10) . . . . ?
C48 C54 C60 O48 178.8(8) . . . . ?
C48 C54 C60 C56 0.7(13) . . . . ?
C50 C48 C52 C46 -0.7(11) . . . . ?
C50 C48 C54 C60 -1.3(12) . . . . ?
C52 C48 C50 C44 1.8(10) . . . . ?
C52 C48 C50 C58 -179.7(6) . . . . ?
C52 C48 C54 C60 179.5(8) . . . . ?
C54 C48 C50 C44 -177.4(7) . . . . ?
C54 C48 C50 C58 1.0(10) . . . . ?
C54 C48 C52 C46 178.5(7) . . . . ?
C58 C56 C60 O48 -178.0(7) . . . . ?
C58 C56 C60 C54 0.2(12) . . . . ?
C60 C56 C58 C50 -0.5(11) . . . . ?
N1 C62 C68 C66 -178.3(6) . . . . ?
N1 C62 C72 C74 179.6(6) . . . . ?
N1 C86 C88 C98 176.9(6) . . . . ?
C62 N1 C84 C76 40.5(9) . . . . ?
C62 N1 C84 C78 -140.7(7) . . . . ?
C62 N1 C86 C82 -144.4(7) . . . . ?
C62 N1 C86 C88 38.0(9) . . . . ?
C62 C72 C74 C64 -2.9(11) . . . . ?
C64 C66 C68 C62 0.3(11) . . . . ?
C66 C64 C74 C72 3.5(11) . . . . ?
C66 C64 C90 N4 -31.8(11) . . . . ?
C66 C64 C90 N6 147.2(8) . . . . ?
C68 C62 C72 C74 0.9(11) . . . . ?
C70 C76 C84 N1 -177.8(6) . . . . ?
C70 C76 C84 C78 3.4(10) . . . . ?
C70 C92 C96 N8 149.3(8) . . . . ?
C70 C92 C96 N10 -31.1(12) . . . . ?
C72 C62 C68 C66 0.4(11) . . . . ?
C74 C64 C66 C68 -2.3(11) . . . . ?
C74 C64 C90 N4 149.8(7) . . . . ?
C74 C64 C90 N6 -31.2(11) . . . . ?
C76 C70 C92 C80 0.0(11) . . . . ?
C76 C70 C92 C96 179.3(7) . . . . ?
C78 C80 C92 C70 -0.1(11) . . . . ?
C78 C80 C92 C96 -179.5(7) . . . . ?
C80 C78 C84 N1 177.7(6) . . . . ?
C80 C78 C84 C76 -3.5(10) . . . . ?
C80 C92 C96 N8 -31.3(12) . . . . ?
C80 C92 C96 N10 148.3(9) . . . . ?
C82 C86 C88 C98 -0.7(10) . . . . ?
C82 C94 C100 C98 1.1(12) . . . . ?
C82 C94 C100 C102 178.1(8) . . . . ?
C84 N1 C62 C68 -151.3(7) . . . . ?
C84 N1 C62 C72 30.0(10) . . . . ?
C84 N1 C86 C82 41.7(10) . . . . ?
C84 N1 C86 C88 -136.0(7) . . . . ?
C84 C78 C80 C92 1.9(11) . . . . ?
C86 N1 C62 C68 34.6(10) . . . . ?
C86 N1 C62 C72 -144.1(7) . . . . ?
C86 N1 C84 C76 -145.4(7) . . . . ?
C86 N1 C84 C78 33.4(9) . . . . ?
C86 C82 C94 C100 1.2(12) . . . . ?
C86 C88 C98 C100 3.2(11) . . . . ?
C88 C98 C100 C94 -3.4(12) . . . . ?
C88 C98 C100 C102 179.7(8) . . . . ?
C90 C64 C66 C68 179.4(7) . . . . ?
C90 C64 C74 C72 -178.0(7) . . . . ?
C92 C70 C76 C84 -1.7(11) . . . . ?
C94 C82 C86 N1 -179.1(7) . . . . ?
C94 C82 C86 C88 -1.5(11) . . . . ?
C94 C100 C102 N12 -148.8(9) . . . . ?
C94 C100 C102 N14 31.3(14) . . . . ?
C98 C100 C102 N12 28.1(14) . . . . ?
C98 C100 C102 N14 -151.8(10) . . . . ?
N2 C7 C113 C15 -176.5(7) . . . . ?
N2 C7 C117 C119 177.7(7) . . . . ?
N2 C13 C107 C55 -178.2(6) . . . . ?
N2 C13 C111 C115 176.8(6) . . . . ?
N2 C51 C59 C53 173.1(7) . . . . ?
N5 C61 C121 C15 -24.7(13) . . . . ?
N5 C61 C121 C119 151.1(9) . . . . ?
N9 C29 C109 C53 -142.1(8) . . . . ?
N9 C29 C109 C103 38.2(11) . . . . ?
N17 C29 C109 C53 38.4(10) . . . . ?
N17 C29 C109 C103 -141.3(7) . . . . ?
N19 C61 C121 C15 151.7(8) . . . . ?
N19 C61 C121 C119 -32.4(12) . . . . ?
C7 N2 C13 C107 -129.9(7) . . . . ?
C7 N2 C13 C111 51.7(9) . . . . ?
C7 N2 C51 C27 -137.1(7) . . . . ?
C7 N2 C51 C59 47.9(10) . . . . ?
C7 C117 C119 C121 -0.5(11) . . . . ?
C13 N2 C7 C113 11.0(11) . . . . ?
C13 N2 C7 C117 -168.1(6) . . . . ?
C13 N2 C51 C27 55.3(9) . . . . ?
C13 N2 C51 C59 -119.7(7) . . . . ?
C13 C111 C115 C57 0.9(10) . . . . ?
C27 C51 C59 C53 -2.0(11) . . . . ?
C27 C103 C109 C29 178.1(7) . . . . ?
C27 C103 C109 C53 -1.6(11) . . . . ?
C51 N2 C7 C113 -155.7(7) . . . . ?
C51 N2 C7 C117 25.2(10) . . . . ?
C51 N2 C13 C107 37.6(8) . . . . ?
C51 N2 C13 C111 -140.8(6) . . . . ?
C51 C27 C103 C109 -0.5(11) . . . . ?
C55 C57 C105 N7 -136.5(7) . . . . ?
C55 C57 C105 N15 42.3(9) . . . . ?
C55 C57 C115 C111 1.1(10) . . . . ?
C57 C55 C107 C13 1.7(9) . . . . ?
C59 C53 C109 C29 -177.8(7) . . . . ?
C59 C53 C109 C103 1.9(12) . . . . ?
C103 C27 C51 N2 -172.8(6) . . . . ?
C103 C27 C51 C59 2.3(10) . . . . ?
C105 C57 C115 C111 -177.4(6) . . . . ?
C107 C13 C111 C115 -1.6(10) . . . . ?
C107 C55 C57 C105 176.2(6) . . . . ?
C107 C55 C57 C115 -2.4(10) . . . . ?
C109 C53 C59 C51 -0.1(12) . . . . ?
C111 C13 C107 C55 0.3(9) . . . . ?
C113 C7 C117 C119 -1.4(10) . . . . ?
C113 C15 C121 C61 175.8(7) . . . . ?
C113 C15 C121 C119 -0.1(11) . . . . ?
C115 C57 C105 N7 42.1(10) . . . . ?
C115 C57 C105 N15 -139.1(7) . . . . ?
C117 C7 C113 C15 2.5(10) . . . . ?
C117 C119 C121 C15 1.3(11) . . . . ?
C117 C119 C121 C61 -174.7(7) . . . . ?
C121 C15 C113 C7 -1.8(11) . . . . ?
N21 C63 C123 C125 179.6(6) . . . . ?
N21 C127 C129 C137 176.7(7) . . . . ?
N21 C131 C135 C139 173.1(7) . . . . ?
C2 C131 C135 C139 -5.3(11) . . . . ?
C31 C127 C129 C137 -0.7(11) . . . . ?
C33 C63 C123 C125 -1.3(10) . . . . ?
C35 C17 C133 C31 177.4(7) . . . . ?
C35 C17 C137 C129 -178.0(8) . . . . ?
C63 N21 C127 C31 -43.9(9) . . . . ?
C63 N21 C127 C129 138.7(7) . . . . ?
C63 N21 C131 C2 -37.1(9) . . . . ?
C63 N21 C131 C135 144.5(7) . . . . ?
C63 C33 C67 C65 1.6(11) . . . . ?
C63 C123 C125 C65 2.7(11) . . . . ?
C67 C33 C63 N21 178.2(6) . . . . ?
C67 C33 C63 C123 -0.9(10) . . . . ?
C67 C65 C69 N3 -148.3(8) . . . . ?
C67 C65 C69 N11 32.9(11) . . . . ?
C67 C65 C125 C123 -1.9(10) . . . . ?
C69 C65 C67 C33 178.7(7) . . . . ?
C69 C65 C125 C123 179.2(7) . . . . ?
C125 C65 C67 C33 -0.2(11) . . . . ?
C125 C65 C69 N3 30.5(11) . . . . ?
C125 C65 C69 N11 -148.2(8) . . . . ?
C127 N21 C63 C33 154.9(6) . . . . ?
C127 N21 C63 C123 -26.1(9) . . . . ?
C127 N21 C131 C2 129.8(7) . . . . ?
C127 N21 C131 C135 -48.6(9) . . . . ?
C127 C31 C133 C17 1.0(11) . . . . ?
C127 C129 C137 C17 0.1(11) . . . . ?
C131 N21 C63 C33 -38.7(9) . . . . ?
C131 N21 C63 C123 140.4(7) . . . . ?
C131 N21 C127 C31 149.3(6) . . . . ?
C131 N21 C127 C129 -28.0(9) . . . . ?
C131 C2 C141 C71 -1.5(12) . . . . ?
C131 C135 C139 C71 -0.8(12) . . . . ?
C133 C17 C35 N23 -155.7(9) . . . . ?
C133 C17 C35 N25 22.0(14) . . . . ?
C133 C17 C137 C129 1.0(12) . . . . ?
C133 C31 C127 N21 -177.3(6) . . . . ?
C133 C31 C127 C129 0.1(10) . . . . ?
C137 C17 C35 N23 23.3(13) . . . . ?
C137 C17 C35 N25 -159.0(9) . . . . ?
C137 C17 C133 C31 -1.6(11) . . . . ?
C139 C71 C141 C2 -4.6(12) . . . . ?
C139 C71 C143 N13 -35.5(14) . . . . ?
C139 C71 C143 N27 142.6(10) . . . . ?
C141 C2 C131 N21 -172.0(7) . . . . ?
C141 C2 C131 C135 6.4(11) . . . . ?
C141 C71 C139 C135 5.7(12) . . . . ?
C141 C71 C143 N13 145.0(10) . . . . ?
C141 C71 C143 N27 -36.9(13) . . . . ?
C143 C71 C139 C135 -173.8(8) . . . . ?
C143 C71 C141 C2 174.9(8) . . . . ?
N16 C73 C75 C130 -172.3(7) . . . . ?
N16 C126 C142 C132 -176.8(6) . . . . ?
N16 C138 C144 C79 -177.6(7) . . . . ?
N18 C134 C140 C128 135.6(7) . . . . ?
N18 C134 C140 C132 -43.1(9) . . . . ?
N22 C134 C140 C128 -41.6(9) . . . . ?
N22 C134 C140 C132 139.7(7) . . . . ?
C5 C39 C77 C138 -1.0(11) . . . . ?
C5 C79 C144 C138 0.4(12) . . . . ?
C9 C73 C75 C130 2.7(11) . . . . ?
C37 C19 C130 C75 176.8(7) . . . . ?
C37 C19 C136 C9 -175.9(6) . . . . ?
C39 C5 C79 C144 -2.5(12) . . . . ?
C39 C5 C81 N26 -154.2(8) . . . . ?
C39 C5 C81 N28 27.0(13) . . . . ?
C39 C77 C138 N16 177.9(7) . . . . ?
C39 C77 C138 C144 -1.2(11) . . . . ?
C73 N16 C126 C124 -39.4(8) . . . . ?
C73 N16 C126 C142 140.1(6) . . . . ?
C73 N16 C138 C77 -28.3(9) . . . . ?
C73 N16 C138 C144 150.8(6) . . . . ?
C73 C9 C136 C19 -0.5(10) . . . . ?
C73 C75 C130 C19 -1.2(12) . . . . ?
C77 C138 C144 C79 1.5(11) . . . . ?
C79 C5 C39 C77 2.8(12) . . . . ?
C79 C5 C81 N26 24.6(13) . . . . ?
C79 C5 C81 N28 -154.2(9) . . . . ?
C81 C5 C39 C77 -178.4(8) . . . . ?
C81 C5 C79 C144 178.7(8) . . . . ?
C124 C126 C142 C132 2.7(10) . . . . ?
C124 C128 C140 C132 1.5(10) . . . . ?
C124 C128 C140 C134 -177.1(6) . . . . ?
C126 N16 C73 C9 -52.6(8) . . . . ?
C126 N16 C73 C75 122.4(7) . . . . ?
C126 N16 C138 C77 170.5(6) . . . . ?
C126 N16 C138 C144 -10.4(10) . . . . ?
C126 C124 C128 C140 -0.8(10) . . . . ?
C128 C124 C126 N16 178.2(6) . . . . ?
C128 C124 C126 C142 -1.3(10) . . . . ?
C130 C19 C37 N20 142.9(8) . . . . ?
C130 C19 C37 N24 -37.8(10) . . . . ?
C130 C19 C136 C9 2.1(10) . . . . ?
C136 C9 C73 N16 173.2(6) . . . . ?
C136 C9 C73 C75 -1.9(10) . . . . ?
C136 C19 C37 N20 -39.1(11) . . . . ?
C136 C19 C37 N24 140.2(7) . . . . ?
C136 C19 C130 C75 -1.2(11) . . . . ?
C138 N16 C73 C9 145.3(6) . . . . ?
C138 N16 C73 C75 -39.7(9) . . . . ?
C138 N16 C126 C124 122.9(7) . . . . ?
C138 N16 C126 C142 -57.6(8) . . . . ?
C140 C132 C142 C126 -2.0(10) . . . . ?
C142 C132 C140 C128 -0.1(10) . . . . ?
C142 C132 C140 C134 178.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.309
