# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2019jrh0038_res
_database_code_depnum_ccdc_archive 'CCDC 1999015'
loop_
_audit_author_name
_audit_author_address
'Jennifer Hiscock'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_audit_creation_date             2020-04-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '4(C12 H11 N2 O6 S), 4(C16 H36 N), 2(H2 O)'
_chemical_formula_sum            'C112 H192 N12 O26 S4'
_chemical_formula_weight         2251.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C5 H11 N O6 '
_chemical_oxdiff_usercomment     '100K faith claudia'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.1917(4)
_cell_length_b                   11.30152(18)
_cell_length_c                   24.5454(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.4591(15)
_cell_angle_gamma                90
_cell_volume                     6116.91(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12452
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.1150
_cell_measurement_theta_min      4.2860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 -13 0.0289
-2 3 14 0.0145
1 -7 -2 0.0537
-1 0 0 0.0136
1 0 0 0.0136

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.3243 4.0329 -13.2585 0.0040 0.0084 1.0000
-1.5240 3.2945 14.2463 0.4511 0.7364 -0.5042
1.2517 -7.2650 -1.8512 -0.4668 -0.7639 -0.4456
-1.0000 -0.0000 0.0000 0.0611 -0.0335 0.0051
1.0000 0.0000 -0.0000 -0.0611 0.0335 -0.0051

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41676
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.624
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -4.00   1.00    7.50    --  -42.16 125.00-180.00   26
  2  ω   -115.00 -25.00   1.00    7.50    --  -42.16 -38.00  60.00   90
  3  ω    -92.00 -61.00   1.00    7.50    --  -42.16 125.00-180.00   31
  4  ω    -95.00 -10.00   1.00    7.50    --  -42.16 125.00 -60.00   85
  5  ω   -113.00 -18.00   1.00    7.50    --  -42.16 -38.00 150.00   95
  6  ω      2.00  40.00   1.00    7.50    --   42.16 -99.00 -60.00   38
  7  ω     24.00  49.00   1.00    7.50    --   42.16-125.00 -30.00   25
  8  ω     90.00 174.00   1.00   22.50    --  104.33  45.00  30.00   84
  9  ω     33.00 132.00   1.00   22.50    --  104.33 -61.00 -30.00   99
 10  ω     43.00  70.00   1.00   22.50    --  104.33 -94.00  60.00   27
 11  ω     32.00 126.00   1.00   22.50    --  104.33 -30.00-150.00   94
 12  ω     38.00 116.00   1.00   22.50    --  104.33 -61.00  90.00   78
 13  ω     84.00 120.00   1.00   22.50    --  104.33-125.00-150.00   36
 14  ω     77.00 118.00   1.00   22.50    --  104.33-125.00  30.00   41
 15  ω     34.00 132.00   1.00   22.50    --  104.33 -77.00-150.00   98
 16  ω     32.00  58.00   1.00   22.50    --  104.33-125.00-150.00   26
 17  ω    151.00 176.00   1.00   22.50    --  104.33  45.00-150.00   25
 18  ω     86.00 120.00   1.00   22.50    --  104.33  45.00-150.00   34
 19  ω     74.00 107.00   1.00   22.50    --  104.33 -94.00  60.00   33
 20  ω     31.00 144.00   1.00   22.50    --  104.33 -15.00  30.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0610990000
_diffrn_orient_matrix_UB_12      0.0502872000
_diffrn_orient_matrix_UB_13      0.0135024000
_diffrn_orient_matrix_UB_21      0.0335339000
_diffrn_orient_matrix_UB_22      0.1028976000
_diffrn_orient_matrix_UB_23      0.0314824000
_diffrn_orient_matrix_UB_31      -0.0050517000
_diffrn_orient_matrix_UB_32      0.0739860000
_diffrn_orient_matrix_UB_33      -0.0530391000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8642
_reflns_number_total             10816
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         10816
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.012
_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)+(0.0989P)²+5.9573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1785
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C54-C53A \\sim C54-C53B \\sim C42-C41 \\sim C50-C49 \\sim C46-C45 \\sim
C26-C25 \\sim C30-C29 \\sim C38-
 C37 \\sim C34-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Others
 Sof(H54C)=Sof(H54D)=Sof(C53B)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(1)
 Sof(H54A)=Sof(H54B)=Sof(C53A)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(1)
 Sof(H50C)=Sof(H50D)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(2)
 Sof(H50A)=Sof(H50B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(2)
5.a Free rotating group:
 O13(H13C,H13D)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C40(H40A,H40B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
 H28B), C1(H1A,H1B), C48(H48A,H48B), C39(H39A,H39B), C46(H46A,H46B), C36(H36A,
 H36B), C32(H32A,H32B), C52(H52A,H52B), C38(H38A,H38B), C47(H47A,H47B),
 C51(H51A,H51B), C35(H35A,H35B), C56(H56A,H56B), C44(H44A,H44B), C31(H31A,H31B),
  C34(H34A,H34B), C55(H55A,H55B), C43(H43A,H43B), C30(H30A,H30B), C50(H50A,
 H50B), C50(H50C,H50D), C54(H54A,H54B), C54(H54C,H54D), C42(H42A,H42B)
5.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N2(H2), N1(H1), C24(H24), C4(H4A), C12(H12), C5(H5), C17(H17),
  C21(H21), C16(H16), C9(H9)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C45(H45A,H45B,
 H45C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C29(H29A,H29B,H29C), C41(H41A,
 H41B,H41C), C49(H49A,H49B,H49C), C53A(H53A,H53B,H53C), C53B(H53D,H53E,H53F),
 C49A(H49D,H49E,H49F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
S2 S 0.71905(3) 0.09901(6) 0.29303(3) 0.03079(18) Uani 1 1 d . U . . .
S1 S 0.61957(3) 0.38440(6) 0.42739(3) 0.03182(18) Uani 1 1 d . U . . .
O11 O 0.96737(8) 0.20343(17) 0.56707(7) 0.0268(4) Uani 1 1 d . U . . .
O10 O 0.84832(8) 0.21605(17) 0.39667(7) 0.0289(4) Uani 1 1 d . U . . .
O12 O 1.05267(9) 0.15128(19) 0.61557(8) 0.0352(5) Uani 1 1 d . U . . .
O5 O 0.82943(9) -0.01978(18) 0.62643(8) 0.0330(4) Uani 1 1 d . U . . .
O2 O 0.66656(9) 0.38877(18) 0.47386(8) 0.0348(5) Uani 1 1 d . U . . .
O8 O 0.74497(10) 0.01480(18) 0.33446(8) 0.0383(5) Uani 1 1 d . U . . .
O4 O 0.66185(10) 0.11688(19) 0.50841(9) 0.0387(5) Uani 1 1 d . U . . .
O7 O 0.72795(10) 0.0675(2) 0.23734(8) 0.0397(5) Uani 1 1 d . U . . .
O3 O 0.56665(9) 0.4550(2) 0.43502(9) 0.0418(5) Uani 1 1 d . U . . .
O9 O 0.65645(9) 0.1286(2) 0.30068(9) 0.0432(5) Uani 1 1 d . U . . .
O1 O 0.64459(10) 0.40711(19) 0.37584(9) 0.0391(5) Uani 1 1 d . U . . .
O6 O 0.87702(11) -0.0268(2) 0.71020(8) 0.0455(6) Uani 1 1 d . U . . .
N3 N 0.75486(10) 0.27856(19) 0.36094(9) 0.0261(5) Uani 1 1 d . U . . .
H3 H 0.7229 0.3176 0.3668 0.031 Uiso 1 1 calc R U . . .
N4 N 0.78346(10) 0.29661(19) 0.45315(9) 0.0243(5) Uani 1 1 d . U . . .
H4 H 0.7480 0.3271 0.4532 0.029 Uiso 1 1 calc R U . . .
N2 N 0.72156(11) 0.0336(2) 0.44767(10) 0.0299(5) Uani 1 1 d . U . . .
H2 H 0.7196 0.0089 0.4144 0.036 Uiso 1 1 calc R U . . .
N1 N 0.64018(11) 0.1500(2) 0.41673(10) 0.0331(5) Uani 1 1 d . U . . .
H1 H 0.6476 0.1303 0.3843 0.040 Uiso 1 1 calc R U . . .
N5 N 0.79842(12) 0.6579(2) 0.34443(10) 0.0339(6) Uani 1 1 d . U . . .
N6 N 0.58325(12) 0.3953(3) 0.62198(11) 0.0406(6) Uani 1 1 d . U . . .
C24 C 0.87885(11) 0.2503(2) 0.51058(10) 0.0226(5) Uani 1 1 d . U . . .
H24 H 0.8983 0.2281 0.4805 0.027 Uiso 1 1 calc R U . . .
C23 C 0.90849(11) 0.2450(2) 0.56308(10) 0.0229(5) Uani 1 1 d . U . . .
C18 C 0.88212(12) 0.2782(2) 0.60991(10) 0.0240(5) Uani 1 1 d . U . . .
C14 C 0.79896(12) 0.2599(2) 0.40303(10) 0.0238(5) Uani 1 1 d . U . . .
O13 O 0.90690(14) 0.0636(3) 0.32569(10) 0.0577(7) Uani 1 1 d G . . . .
H13C H 0.8894 0.1024 0.3490 0.087 Uiso 1 1 d G U . . .
H13D H 0.9217 0.0035 0.3432 0.087 Uiso 1 1 d G U . . .
C3 C 0.77284(13) 0.0014(2) 0.48284(11) 0.0275(6) Uani 1 1 d . U . . .
C11 C 0.82952(13) -0.0275(2) 0.57045(11) 0.0289(6) Uani 1 1 d . U . . .
C4 C 0.82468(13) -0.0319(2) 0.45843(11) 0.0276(6) Uani 1 1 d . U . . .
H4A H 0.8233 -0.0324 0.4204 0.033 Uiso 1 1 calc R U . . .
C12 C 0.77529(13) 0.0016(2) 0.53990(11) 0.0289(6) Uani 1 1 d . U . . .
H12 H 0.7413 0.0209 0.5570 0.035 Uiso 1 1 calc R U . . .
C22 C 1.00133(13) 0.1887(2) 0.61673(11) 0.0283(6) Uani 1 1 d . U . . .
C5 C 0.87739(13) -0.0637(2) 0.48988(11) 0.0280(6) Uani 1 1 d . U . . .
H5 H 0.9109 -0.0865 0.4728 0.034 Uiso 1 1 calc R U . . .
C15 C 0.81895(11) 0.2899(2) 0.50386(10) 0.0227(5) Uani 1 1 d . U . . .
C17 C 0.82239(12) 0.3205(2) 0.60127(11) 0.0276(6) Uani 1 1 d . U . . .
H17 H 0.8034 0.3453 0.6312 0.033 Uiso 1 1 calc R U . . .
C19 C 0.91676(13) 0.2635(2) 0.66290(10) 0.0262(5) Uani 1 1 d . U . . .
C21 C 0.97367(13) 0.2194(2) 0.66507(11) 0.0295(6) Uani 1 1 d . U . . .
H21 H 0.9958 0.2085 0.6992 0.035 Uiso 1 1 calc R U . . .
C16 C 0.79153(12) 0.3260(2) 0.55012(11) 0.0266(6) Uani 1 1 d . U . . .
H16 H 0.7519 0.3541 0.5457 0.032 Uiso 1 1 calc R U . . .
C2 C 0.67369(13) 0.1014(2) 0.46142(12) 0.0313(6) Uani 1 1 d . U . . .
C7 C 0.93545(13) -0.0908(2) 0.58362(12) 0.0304(6) Uani 1 1 d . U . . .
C6 C 0.88139(13) -0.0623(2) 0.54737(11) 0.0276(6) Uani 1 1 d . U . . .
C13 C 0.76055(13) 0.2344(3) 0.30688(11) 0.0301(6) Uani 1 1 d . U . . .
H13A H 0.8030 0.2207 0.3032 0.036 Uiso 1 1 calc R U . . .
H13B H 0.7456 0.2935 0.2800 0.036 Uiso 1 1 calc R U . . .
C40 C 0.83409(14) 0.5482(2) 0.33069(12) 0.0328(6) Uani 1 1 d . U . . .
H40A H 0.8193 0.4815 0.3502 0.039 Uiso 1 1 calc R U . . .
H40B H 0.8249 0.5325 0.2918 0.039 Uiso 1 1 calc R U . . .
C9 C 0.93429(14) -0.0801(3) 0.63831(12) 0.0341(6) Uani 1 1 d . U . . .
H9 H 0.9691 -0.0983 0.6615 0.041 Uiso 1 1 calc R U . . .
C10 C 0.88114(14) -0.0416(3) 0.66191(12) 0.0355(7) Uani 1 1 d . U . . .
C20 C 0.88892(15) 0.2945(3) 0.71375(11) 0.0365(7) Uani 1 1 d . U . . .
H20A H 0.8735 0.3739 0.7108 0.055 Uiso 1 1 calc R U . . .
H20B H 0.9190 0.2887 0.7449 0.055 Uiso 1 1 calc R U . . .
H20C H 0.8563 0.2408 0.7182 0.055 Uiso 1 1 calc R U . . .
C26 C 0.83945(15) 0.8508(3) 0.22402(12) 0.0383(7) Uani 1 1 d D U . . .
H26A H 0.8370 0.9273 0.2415 0.046 Uiso 1 1 calc R U . . .
H26B H 0.8815 0.8257 0.2291 0.046 Uiso 1 1 calc R U . . .
C8 C 0.99183(14) -0.1306(3) 0.56048(12) 0.0360(7) Uani 1 1 d . U . . .
H8A H 0.9824 -0.1966 0.5364 0.054 Uiso 1 1 calc R U . . .
H8B H 1.0217 -0.1540 0.5899 0.054 Uiso 1 1 calc R U . . .
H8C H 1.0075 -0.0668 0.5404 0.054 Uiso 1 1 calc R U . . .
C27 C 0.80138(14) 0.7623(3) 0.25187(12) 0.0355(6) Uani 1 1 d . U . . .
H27A H 0.7587 0.7815 0.2435 0.043 Uiso 1 1 calc R U . . .
H27B H 0.8079 0.6834 0.2381 0.043 Uiso 1 1 calc R U . . .
C28 C 0.81851(14) 0.7651(2) 0.31304(12) 0.0336(6) Uani 1 1 d . U . . .
H28A H 0.8011 0.8356 0.3275 0.040 Uiso 1 1 calc R U . . .
H28B H 0.8623 0.7719 0.3201 0.040 Uiso 1 1 calc R U . . .
C1 C 0.59266(13) 0.2337(3) 0.42335(13) 0.0359(7) Uani 1 1 d . U . . .
H1A H 0.5746 0.2148 0.4565 0.043 Uiso 1 1 calc R U . . .
H1B H 0.5613 0.2264 0.3926 0.043 Uiso 1 1 calc R U . . .
C48 C 0.64173(14) 0.3247(3) 0.62240(13) 0.0397(7) Uani 1 1 d . U . . .
H48A H 0.6481 0.3065 0.5849 0.048 Uiso 1 1 calc R U . . .
H48B H 0.6753 0.3737 0.6378 0.048 Uiso 1 1 calc R U . . .
C39 C 0.90230(16) 0.5530(3) 0.34372(14) 0.0419(7) Uani 1 1 d . U . . .
H39A H 0.9126 0.5758 0.3817 0.050 Uiso 1 1 calc R U . . .
H39B H 0.9187 0.6121 0.3208 0.050 Uiso 1 1 calc R U . . .
C46 C 0.70572(14) 0.1558(3) 0.66035(12) 0.0403(7) Uani 1 1 d D U . . .
H46A H 0.7189 0.1451 0.6243 0.048 Uiso 1 1 calc R U . . .
H46B H 0.7341 0.2091 0.6809 0.048 Uiso 1 1 calc R U . . .
C36 C 0.80999(16) 0.6896(3) 0.40435(12) 0.0378(7) Uani 1 1 d . U . . .
H36A H 0.7867 0.7600 0.4107 0.045 Uiso 1 1 calc R U . . .
H36B H 0.8526 0.7094 0.4127 0.045 Uiso 1 1 calc R U . . .
C32 C 0.73172(14) 0.6309(3) 0.32832(14) 0.0401(7) Uani 1 1 d . U . . .
H32A H 0.7218 0.5584 0.3466 0.048 Uiso 1 1 calc R U . . .
H32B H 0.7257 0.6161 0.2892 0.048 Uiso 1 1 calc R U . . .
C52 C 0.57907(14) 0.4397(3) 0.67906(13) 0.0414(7) Uani 1 1 d . U . . .
H52A H 0.6173 0.4770 0.6924 0.050 Uiso 1 1 calc R U . . .
H52B H 0.5738 0.3723 0.7025 0.050 Uiso 1 1 calc R U . . .
C38 C 0.93029(15) 0.4332(3) 0.33388(14) 0.0425(7) Uani 1 1 d D U . . .
H38A H 0.9166 0.3764 0.3594 0.051 Uiso 1 1 calc R U . . .
H38B H 0.9160 0.4069 0.2971 0.051 Uiso 1 1 calc R U . . .
C47 C 0.64263(15) 0.2109(3) 0.65443(15) 0.0451(8) Uani 1 1 d . U . . .
H47A H 0.6138 0.1557 0.6358 0.054 Uiso 1 1 calc R U . . .
H47B H 0.6305 0.2264 0.6905 0.054 Uiso 1 1 calc R U . . .
C51 C 0.52816(15) 0.5274(3) 0.68475(15) 0.0475(8) Uani 1 1 d . U . . .
H51A H 0.5399 0.6053 0.6731 0.057 Uiso 1 1 calc R U . . .
H51B H 0.4920 0.5034 0.6615 0.057 Uiso 1 1 calc R U . . .
C35 C 0.79431(18) 0.5939(3) 0.44396(13) 0.0466(8) Uani 1 1 d . U . . .
H35A H 0.8140 0.5204 0.4358 0.056 Uiso 1 1 calc R U . . .
H35B H 0.7508 0.5808 0.4397 0.056 Uiso 1 1 calc R U . . .
C56 C 0.52616(15) 0.3149(4) 0.60699(14) 0.0488(8) Uani 1 1 d . U . . .
H56A H 0.5242 0.2574 0.6361 0.059 Uiso 1 1 calc R U . . .
H56B H 0.4902 0.3640 0.6058 0.059 Uiso 1 1 calc R U . . .
C44 C 0.58293(16) 0.4923(3) 0.58093(15) 0.0503(9) Uani 1 1 d . U . . .
H44A H 0.5852 0.4575 0.5451 0.060 Uiso 1 1 calc R U . . .
H44B H 0.5446 0.5341 0.5796 0.060 Uiso 1 1 calc R U . . .
C31 C 0.68710(16) 0.7264(3) 0.34158(17) 0.0524(9) Uani 1 1 d . U . . .
H31A H 0.7015 0.8032 0.3309 0.063 Uiso 1 1 calc R U . . .
H31B H 0.6845 0.7278 0.3808 0.063 Uiso 1 1 calc R U . . .
C34 C 0.81518(19) 0.6311(3) 0.50281(14) 0.0513(9) Uani 1 1 d D U . . .
H34A H 0.7932 0.5858 0.5277 0.062 Uiso 1 1 calc R U . . .
H34B H 0.8057 0.7141 0.5074 0.062 Uiso 1 1 calc R U . . .
C25 C 0.81940(19) 0.8638(3) 0.16306(14) 0.0516(9) Uani 1 1 d D U . . .
H25A H 0.8209 0.7880 0.1456 0.077 Uiso 1 1 calc R U . . .
H25B H 0.8460 0.9178 0.1473 0.077 Uiso 1 1 calc R U . . .
H25C H 0.7787 0.8937 0.1578 0.077 Uiso 1 1 calc R U . . .
C45 C 0.70639(18) 0.0378(3) 0.68933(16) 0.0523(9) Uani 1 1 d D U . . .
H45A H 0.6815 -0.0174 0.6672 0.078 Uiso 1 1 calc R U . . .
H45B H 0.6908 0.0473 0.7240 0.078 Uiso 1 1 calc R U . . .
H45C H 0.7472 0.0086 0.6952 0.078 Uiso 1 1 calc R U . . .
C33 C 0.8832(2) 0.6121(3) 0.51772(15) 0.0583(10) Uani 1 1 d D U . . .
H33A H 0.9051 0.6572 0.4933 0.088 Uiso 1 1 calc R U . . .
H33B H 0.8925 0.5297 0.5144 0.088 Uiso 1 1 calc R U . . .
H33C H 0.8946 0.6375 0.5548 0.088 Uiso 1 1 calc R U . . .
C55 C 0.52462(17) 0.2504(4) 0.55406(16) 0.0558(9) Uani 1 1 d . U . . .
H55A H 0.5634 0.2121 0.5518 0.067 Uiso 1 1 calc R U . . .
H55B H 0.5176 0.3059 0.5239 0.067 Uiso 1 1 calc R U . . .
C43 C 0.63276(19) 0.5793(4) 0.59169(17) 0.0603(10) Uani 1 1 d . U . . .
H43A H 0.6714 0.5419 0.5879 0.072 Uiso 1 1 calc R U . . .
H43B H 0.6339 0.6099 0.6287 0.072 Uiso 1 1 calc R U . . .
C30 C 0.62430(17) 0.7026(4) 0.3111(2) 0.0660(12) Uani 1 1 d D U . . .
H30A H 0.6133 0.6210 0.3174 0.079 Uiso 1 1 calc R U . . .
H30B H 0.5950 0.7528 0.3264 0.079 Uiso 1 1 calc R U . . .
C50 C 0.5149(2) 0.5324(4) 0.74315(19) 0.0683(12) Uani 1 1 d D U . . .
H50A H 0.5506 0.5588 0.7664 0.082 Uiso 0.719(10) 1 calc R U P A 1
H50B H 0.5042 0.4542 0.7552 0.082 Uiso 0.719(10) 1 calc R U P A 1
H50C H 0.5483 0.5803 0.7598 0.082 Uiso 0.281(10) 1 calc R U P A 2
H50D H 0.4800 0.5845 0.7406 0.082 Uiso 0.281(10) 1 calc R U P A 2
C54 C 0.4735(2) 0.1563(4) 0.54958(19) 0.0733(13) Uani 1 1 d D U . . .
H54A H 0.4366 0.1914 0.5599 0.088 Uiso 0.689(10) 1 calc R U P B 1
H54B H 0.4656 0.1296 0.5119 0.088 Uiso 0.689(10) 1 calc R U P B 1
H54C H 0.4775 0.1118 0.5836 0.088 Uiso 0.311(10) 1 calc R U P B 2
H54D H 0.4352 0.1981 0.5475 0.088 Uiso 0.311(10) 1 calc R U P B 2
C37 C 0.99861(19) 0.4349(4) 0.3405(3) 0.0801(15) Uani 1 1 d D U . . .
H37A H 1.0126 0.4909 0.3153 0.120 Uiso 1 1 calc R U . . .
H37B H 1.0136 0.3576 0.3330 0.120 Uiso 1 1 calc R U . . .
H37C H 1.0132 0.4573 0.3773 0.120 Uiso 1 1 calc R U . . .
C29 C 0.6203(2) 0.7242(5) 0.2495(2) 0.0877(16) Uani 1 1 d D U . . .
H29A H 0.5790 0.7154 0.2336 0.131 Uiso 1 1 calc R U . . .
H29B H 0.6453 0.6680 0.2333 0.131 Uiso 1 1 calc R U . . .
H29C H 0.6340 0.8029 0.2428 0.131 Uiso 1 1 calc R U . . .
C42 C 0.6211(2) 0.6812(4) 0.5497(2) 0.0785(14) Uani 1 1 d D U . . .
H42A H 0.6205 0.6495 0.5129 0.094 Uiso 1 1 calc R U . . .
H42B H 0.5816 0.7157 0.5529 0.094 Uiso 1 1 calc R U . . .
C41 C 0.6685(2) 0.7756(5) 0.5582(3) 0.0972(18) Uani 1 1 d D U . . .
H41A H 0.6574 0.8409 0.5341 0.146 Uiso 1 1 calc R U . . .
H41B H 0.7068 0.7442 0.5505 0.146 Uiso 1 1 calc R U . . .
H41C H 0.6717 0.8024 0.5956 0.146 Uiso 1 1 calc R U . . .
C49 C 0.4622(2) 0.6188(6) 0.7476(2) 0.0576(18) Uani 0.719(10) 1 d D U P A 1
H49A H 0.4735 0.6964 0.7366 0.086 Uiso 0.719(10) 1 calc R U P A 1
H49B H 0.4529 0.6212 0.7849 0.086 Uiso 0.719(10) 1 calc R U P A 1
H49C H 0.4271 0.5927 0.7242 0.086 Uiso 0.719(10) 1 calc R U P A 1
C53A C 0.4911(4) 0.0521(6) 0.5862(3) 0.096(3) Uani 0.689(10) 1 d D U P B 1
H53A H 0.5304 0.0241 0.5795 0.143 Uiso 0.689(10) 1 calc R U P B 1
H53B H 0.4619 -0.0101 0.5786 0.143 Uiso 0.689(10) 1 calc R U P B 1
H53C H 0.4922 0.0758 0.6239 0.143 Uiso 0.689(10) 1 calc R U P B 1
C53B C 0.4691(8) 0.0673(15) 0.5027(7) 0.093(6) Uani 0.311(10) 1 d D U P B 2
H53D H 0.4535 0.1058 0.4692 0.140 Uiso 0.311(10) 1 calc R U P B 2
H53E H 0.4424 0.0040 0.5103 0.140 Uiso 0.311(10) 1 calc R U P B 2
H53F H 0.5087 0.0358 0.4991 0.140 Uiso 0.311(10) 1 calc R U P B 2
C49A C 0.5036(10) 0.457(2) 0.7876(7) 0.106(9) Uani 0.281(10) 1 d . U P A 2
H49D H 0.4735 0.3993 0.7749 0.159 Uiso 0.281(10) 1 calc R U P A 2
H49E H 0.4893 0.5034 0.8162 0.159 Uiso 0.281(10) 1 calc R U P A 2
H49F H 0.5404 0.4173 0.8015 0.159 Uiso 0.281(10) 1 calc R U P A 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
S2 O8 1.463(2) . ?
S2 O7 1.448(2) . ?
S2 O9 1.461(2) . ?
S2 C13 1.799(3) . ?
S1 O2 1.457(2) . ?
S1 O3 1.449(2) . ?
S1 O1 1.460(2) . ?
S1 C1 1.804(3) . ?
O11 C23 1.382(3) . ?
O11 C22 1.369(3) . ?
O10 C14 1.228(3) . ?
O12 C22 1.218(3) . ?
O5 C11 1.377(3) . ?
O5 C10 1.383(4) . ?
O4 C2 1.224(4) . ?
O6 C10 1.211(4) . ?
N3 H3 0.8600 . ?
N3 C14 1.357(3) . ?
N3 C13 1.436(3) . ?
N4 H4 0.8600 . ?
N4 C14 1.378(3) . ?
N4 C15 1.398(3) . ?
N2 H2 0.8600 . ?
N2 C3 1.397(4) . ?
N2 C2 1.382(4) . ?
N1 H1 0.8600 . ?
N1 C2 1.369(4) . ?
N1 C1 1.439(4) . ?
N5 C40 1.529(4) . ?
N5 C28 1.528(3) . ?
N5 C36 1.507(4) . ?
N5 C32 1.520(4) . ?
N6 C48 1.523(4) . ?
N6 C52 1.501(4) . ?
N6 C56 1.569(5) . ?
N6 C44 1.489(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.381(4) . ?
C24 C15 1.395(4) . ?
C23 C18 1.399(4) . ?
C18 C17 1.402(4) . ?
C18 C19 1.444(4) . ?
O13 H13C 0.8500 . ?
O13 H13D 0.8499 . ?
C3 C4 1.407(4) . ?
C3 C12 1.395(4) . ?
C11 C12 1.384(4) . ?
C11 C6 1.395(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.375(4) . ?
C12 H12 0.9300 . ?
C22 C21 1.439(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(4) . ?
C15 C16 1.408(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.362(4) . ?
C19 C21 1.353(4) . ?
C19 C20 1.495(4) . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C7 C6 1.447(4) . ?
C7 C9 1.351(4) . ?
C7 C8 1.500(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.512(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.439(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.521(4) . ?
C26 C25 1.519(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.507(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.507(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.519(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.524(4) . ?
C46 C45 1.511(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.520(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.525(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.521(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.507(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.496(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.526(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.487(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.481(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.530(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.527(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C54 1.549(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.548(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.525(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C50 H50D 0.9700 . ?
C50 C49 1.538(6) . ?
C50 C49A 1.43(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C54 H54D 0.9700 . ?
C54 C53A 1.506(7) . ?
C54 C53B 1.523(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.497(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?

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
O8 S2 C13 105.61(13) . . ?
O7 S2 O8 114.30(13) . . ?
O7 S2 O9 114.23(13) . . ?
O7 S2 C13 105.47(13) . . ?
O9 S2 O8 111.39(14) . . ?
O9 S2 C13 104.78(14) . . ?
O2 S1 O1 111.33(13) . . ?
O2 S1 C1 106.16(14) . . ?
O3 S1 O2 113.52(12) . . ?
O3 S1 O1 114.07(13) . . ?
O3 S1 C1 105.01(14) . . ?
O1 S1 C1 105.92(14) . . ?
C22 O11 C23 121.7(2) . . ?
C11 O5 C10 121.5(2) . . ?
C14 N3 H3 119.4 . . ?
C14 N3 C13 121.2(2) . . ?
C13 N3 H3 119.4 . . ?
C14 N4 H4 116.3 . . ?
C14 N4 C15 127.3(2) . . ?
C15 N4 H4 116.3 . . ?
C3 N2 H2 117.0 . . ?
C2 N2 H2 117.0 . . ?
C2 N2 C3 126.1(2) . . ?
C2 N1 H1 119.6 . . ?
C2 N1 C1 120.8(2) . . ?
C1 N1 H1 119.6 . . ?
C28 N5 C40 110.1(2) . . ?
C36 N5 C40 111.8(2) . . ?
C36 N5 C28 106.1(2) . . ?
C36 N5 C32 110.8(2) . . ?
C32 N5 C40 107.0(2) . . ?
C32 N5 C28 111.0(2) . . ?
C48 N6 C56 111.3(3) . . ?
C52 N6 C48 108.1(2) . . ?
C52 N6 C56 106.2(3) . . ?
C44 N6 C48 109.3(3) . . ?
C44 N6 C52 112.9(3) . . ?
C44 N6 C56 109.0(2) . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C15 118.2(2) . . ?
C15 C24 H24 120.9 . . ?
O11 C23 C18 120.8(2) . . ?
C24 C23 O11 115.4(2) . . ?
C24 C23 C18 123.8(2) . . ?
C23 C18 C17 116.3(2) . . ?
C23 C18 C19 118.7(2) . . ?
C17 C18 C19 125.0(2) . . ?
O10 C14 N3 122.9(2) . . ?
O10 C14 N4 123.4(2) . . ?
N3 C14 N4 113.7(2) . . ?
H13C O13 H13D 104.5 . . ?
N2 C3 C4 117.1(2) . . ?
C12 C3 N2 123.8(3) . . ?
C12 C3 C4 119.1(3) . . ?
O5 C11 C12 115.3(2) . . ?
O5 C11 C6 121.1(3) . . ?
C12 C11 C6 123.6(3) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4A 119.5 . . ?
C3 C12 H12 120.8 . . ?
C11 C12 C3 118.5(2) . . ?
C11 C12 H12 120.8 . . ?
O11 C22 C21 117.5(2) . . ?
O12 C22 O11 116.4(2) . . ?
O12 C22 C21 126.1(2) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
N4 C15 C16 116.8(2) . . ?
C24 C15 N4 123.8(2) . . ?
C24 C15 C16 119.4(2) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.6(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C19 C20 119.8(2) . . ?
C21 C19 C18 118.5(2) . . ?
C21 C19 C20 121.7(2) . . ?
C22 C21 H21 118.7 . . ?
C19 C21 C22 122.6(2) . . ?
C19 C21 H21 118.7 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
O4 C2 N2 124.2(3) . . ?
O4 C2 N1 122.9(3) . . ?
N1 C2 N2 113.0(2) . . ?
C6 C7 C8 120.2(2) . . ?
C9 C7 C6 118.9(3) . . ?
C9 C7 C8 120.9(3) . . ?
C11 C6 C5 116.7(3) . . ?
C11 C6 C7 118.5(2) . . ?
C5 C6 C7 124.7(3) . . ?
S2 C13 H13A 109.2 . . ?
S2 C13 H13B 109.2 . . ?
N3 C13 S2 111.95(19) . . ?
N3 C13 H13A 109.2 . . ?
N3 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N5 C40 H40A 108.0 . . ?
N5 C40 H40B 108.0 . . ?
H40A C40 H40B 107.3 . . ?
C39 C40 N5 117.1(2) . . ?
C39 C40 H40A 108.0 . . ?
C39 C40 H40B 108.0 . . ?
C7 C9 H9 118.8 . . ?
C7 C9 C10 122.4(3) . . ?
C10 C9 H9 118.8 . . ?
O5 C10 C9 117.4(2) . . ?
O6 C10 O5 116.3(3) . . ?
O6 C10 C9 126.3(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C25 C26 C27 113.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 C26 110.1(2) . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
N5 C28 H28A 108.4 . . ?
N5 C28 H28B 108.4 . . ?
C27 C28 N5 115.5(2) . . ?
C27 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
S1 C1 H1A 109.1 . . ?
S1 C1 H1B 109.1 . . ?
N1 C1 S1 112.6(2) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N6 C48 H48A 108.7 . . ?
N6 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C47 C48 N6 114.3(3) . . ?
C47 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 C38 110.6(3) . . ?
H39A C39 H39B 108.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C45 C46 C47 111.4(3) . . ?
N5 C36 H36A 108.4 . . ?
N5 C36 H36B 108.4 . . ?
N5 C36 C35 115.4(2) . . ?
H36A C36 H36B 107.5 . . ?
C35 C36 H36A 108.4 . . ?
C35 C36 H36B 108.4 . . ?
N5 C32 H32A 108.3 . . ?
N5 C32 H32B 108.3 . . ?
N5 C32 C31 116.0(3) . . ?
H32A C32 H32B 107.4 . . ?
C31 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
N6 C52 H52A 108.4 . . ?
N6 C52 H52B 108.4 . . ?
N6 C52 C51 115.4(3) . . ?
H52A C52 H52B 107.5 . . ?
C51 C52 H52A 108.4 . . ?
C51 C52 H52B 108.4 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C37 C38 C39 113.3(3) . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C48 C47 C46 110.9(3) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C50 C51 C52 109.9(3) . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C36 C35 C34 110.0(3) . . ?
H35A C35 H35B 108.2 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
N6 C56 H56A 108.4 . . ?
N6 C56 H56B 108.4 . . ?
H56A C56 H56B 107.5 . . ?
C55 C56 N6 115.3(3) . . ?
C55 C56 H56A 108.4 . . ?
C55 C56 H56B 108.4 . . ?
N6 C44 H44A 108.5 . . ?
N6 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C43 C44 N6 114.9(3) . . ?
C43 C44 H44A 108.5 . . ?
C43 C44 H44B 108.5 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C32 C31 C30 110.4(3) . . ?
H31A C31 H31B 108.1 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C35 C34 C33 112.0(3) . . ?
H34A C34 H34B 107.9 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C56 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C56 C55 C54 110.1(4) . . ?
H55A C55 H55B 108.2 . . ?
C54 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
C44 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
C44 C43 C42 108.0(3) . . ?
H43A C43 H43B 108.4 . . ?
C42 C43 H43A 110.1 . . ?
C42 C43 H43B 110.1 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C29 C30 C31 113.9(3) . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
C51 C50 H50C 101.7 . . ?
C51 C50 H50D 101.7 . . ?
C51 C50 C49 109.0(4) . . ?
H50A C50 H50B 108.3 . . ?
H50C C50 H50D 104.7 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
C49A C50 C51 141.2(10) . . ?
C49A C50 H50C 101.7 . . ?
C49A C50 H50D 101.7 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 107.5 . . ?
C55 C54 H54D 107.5 . . ?
H54A C54 H54B 108.1 . . ?
H54C C54 H54D 107.0 . . ?
C53A C54 C55 110.9(4) . . ?
C53A C54 H54A 109.5 . . ?
C53A C54 H54B 109.5 . . ?
C53B C54 C55 119.4(8) . . ?
C53B C54 H54C 107.5 . . ?
C53B C54 H54D 107.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C41 C42 C43 112.0(4) . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C54 C53A H53A 109.5 . . ?
C54 C53A H53B 109.5 . . ?
C54 C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C54 C53B H53D 109.5 . . ?
C54 C53B H53E 109.5 . . ?
C54 C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C50 C49A H49D 109.5 . . ?
C50 C49A H49E 109.5 . . ?
C50 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?

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
O11 C23 C18 C17 179.3(2) . . . . ?
O11 C23 C18 C19 -2.6(4) . . . . ?
O11 C22 C21 C19 -1.2(4) . . . . ?
O12 C22 C21 C19 178.2(3) . . . . ?
O5 C11 C12 C3 176.9(2) . . . . ?
O5 C11 C6 C5 -178.0(2) . . . . ?
O5 C11 C6 C7 0.3(4) . . . . ?
O2 S1 C1 N1 -58.4(2) . . . . ?
O8 S2 C13 N3 -59.9(2) . . . . ?
O7 S2 C13 N3 178.75(19) . . . . ?
O3 S1 C1 N1 -178.9(2) . . . . ?
O9 S2 C13 N3 57.9(2) . . . . ?
O1 S1 C1 N1 60.1(2) . . . . ?
N4 C15 C16 C17 178.8(2) . . . . ?
N2 C3 C4 C5 179.3(2) . . . . ?
N2 C3 C12 C11 -177.4(2) . . . . ?
N5 C40 C39 C38 173.5(2) . . . . ?
N5 C36 C35 C34 173.2(3) . . . . ?
N5 C32 C31 C30 166.0(3) . . . . ?
N6 C48 C47 C46 -171.1(3) . . . . ?
N6 C52 C51 C50 160.4(3) . . . . ?
N6 C56 C55 C54 168.7(3) . . . . ?
N6 C44 C43 C42 -173.1(4) . . . . ?
C24 C23 C18 C17 -1.0(4) . . . . ?
C24 C23 C18 C19 177.2(2) . . . . ?
C24 C15 C16 C17 -1.4(4) . . . . ?
C23 O11 C22 O12 179.9(2) . . . . ?
C23 O11 C22 C21 -0.7(4) . . . . ?
C23 C24 C15 N4 -178.3(2) . . . . ?
C23 C24 C15 C16 1.9(4) . . . . ?
C23 C18 C17 C16 1.5(4) . . . . ?
C23 C18 C19 C21 0.7(4) . . . . ?
C23 C18 C19 C20 -178.0(2) . . . . ?
C18 C17 C16 C15 -0.4(4) . . . . ?
C18 C19 C21 C22 1.2(4) . . . . ?
C14 N3 C13 S2 99.3(3) . . . . ?
C14 N4 C15 C24 4.4(4) . . . . ?
C14 N4 C15 C16 -175.8(2) . . . . ?
C3 N2 C2 O4 -19.8(4) . . . . ?
C3 N2 C2 N1 160.4(2) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C11 O5 C10 O6 176.5(2) . . . . ?
C11 O5 C10 C9 -3.8(4) . . . . ?
C4 C3 C12 C11 2.0(4) . . . . ?
C4 C5 C6 C11 0.1(4) . . . . ?
C4 C5 C6 C7 -178.0(2) . . . . ?
C12 C3 C4 C5 -0.2(4) . . . . ?
C12 C11 C6 C5 1.8(4) . . . . ?
C12 C11 C6 C7 -179.9(2) . . . . ?
C22 O11 C23 C24 -177.2(2) . . . . ?
C22 O11 C23 C18 2.6(4) . . . . ?
C15 N4 C14 O10 -0.9(4) . . . . ?
C15 N4 C14 N3 -179.7(2) . . . . ?
C15 C24 C23 O11 179.1(2) . . . . ?
C15 C24 C23 C18 -0.7(4) . . . . ?
C17 C18 C19 C21 178.7(3) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C19 C18 C17 C16 -176.5(3) . . . . ?
C2 N2 C3 C4 -159.0(2) . . . . ?
C2 N2 C3 C12 20.3(4) . . . . ?
C2 N1 C1 S1 89.4(3) . . . . ?
C7 C9 C10 O5 2.5(4) . . . . ?
C7 C9 C10 O6 -177.8(3) . . . . ?
C6 C11 C12 C3 -2.9(4) . . . . ?
C6 C7 C9 C10 0.2(4) . . . . ?
C13 N3 C14 O10 7.8(4) . . . . ?
C13 N3 C14 N4 -173.3(2) . . . . ?
C40 N5 C28 C27 68.8(3) . . . . ?
C40 N5 C36 C35 -58.8(4) . . . . ?
C40 N5 C32 C31 176.6(3) . . . . ?
C40 C39 C38 C37 174.0(3) . . . . ?
C9 C7 C6 C11 -1.6(4) . . . . ?
C9 C7 C6 C5 176.6(3) . . . . ?
C10 O5 C11 C12 -177.3(2) . . . . ?
C10 O5 C11 C6 2.5(4) . . . . ?
C20 C19 C21 C22 179.8(3) . . . . ?
C26 C27 C28 N5 -162.5(3) . . . . ?
C8 C7 C6 C11 178.9(2) . . . . ?
C8 C7 C6 C5 -2.9(4) . . . . ?
C8 C7 C9 C10 179.7(3) . . . . ?
C28 N5 C40 C39 59.9(3) . . . . ?
C28 N5 C36 C35 -178.9(3) . . . . ?
C28 N5 C32 C31 -63.2(3) . . . . ?
C1 N1 C2 O4 7.1(4) . . . . ?
C1 N1 C2 N2 -173.1(2) . . . . ?
C48 N6 C52 C51 171.3(3) . . . . ?
C48 N6 C56 C55 -56.0(4) . . . . ?
C48 N6 C44 C43 -61.3(4) . . . . ?
C36 N5 C40 C39 -57.8(3) . . . . ?
C36 N5 C28 C27 -170.0(3) . . . . ?
C36 N5 C32 C31 54.4(4) . . . . ?
C36 C35 C34 C33 -79.0(4) . . . . ?
C32 N5 C40 C39 -179.3(3) . . . . ?
C32 N5 C28 C27 -49.5(3) . . . . ?
C32 N5 C36 C35 60.5(4) . . . . ?
C32 C31 C30 C29 -71.5(4) . . . . ?
C52 N6 C48 C47 67.5(4) . . . . ?
C52 N6 C56 C55 -173.5(3) . . . . ?
C52 N6 C44 C43 59.1(4) . . . . ?
C52 C51 C50 C49 -178.4(4) . . . . ?
C52 C51 C50 C49A -48.9(16) . . . . ?
C56 N6 C48 C47 -48.8(3) . . . . ?
C56 N6 C52 C51 -69.1(4) . . . . ?
C56 N6 C44 C43 176.9(3) . . . . ?
C56 C55 C54 C53A -74.2(6) . . . . ?
C56 C55 C54 C53B -171.2(9) . . . . ?
C44 N6 C48 C47 -169.2(3) . . . . ?
C44 N6 C52 C51 50.3(4) . . . . ?
C44 N6 C56 C55 64.5(4) . . . . ?
C44 C43 C42 C41 178.5(5) . . . . ?
C25 C26 C27 C28 -172.9(3) . . . . ?
C45 C46 C47 C48 -176.5(3) . . . . ?

_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 1.746
_oxdiff_exptl_absorpt_empirical_full_min 0.858
