# 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_2021jrh0012b_res
_database_code_depnum_ccdc_archive 'CCDC 2108071'
loop_
_audit_author_name
_audit_author_address
'Jennifer Hiscock'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-09-06 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C7 H8 N3 O4 S, C16 H36 N, H2 O'
_chemical_formula_sum            'C23 H46 N4 O5 S'
_chemical_formula_weight         490.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2O2S2
_chemical_oxdiff_usercomment     '100 K becca pyridine SSA'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.4107(3)
_cell_length_b                   14.5657(2)
_cell_length_c                   38.5152(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.1706(15)
_cell_angle_gamma                90
_cell_volume                     10778.9(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    14479
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      70.9200
_cell_measurement_theta_min      3.7810
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 1 -5 0.0928
-3 -1 5 0.0928
-3 1 -5 0.0626
3 -1 5 0.0626
5 2 -4 0.0876
-5 -2 4 0.0876
-1 3 5 0.0800
1 -3 -5 0.0800

_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.125
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
3.0000 1.0000 -4.9998 -0.0797 0.0179 -0.2989
-3.0000 -1.0000 4.9998 0.0797 -0.0179 0.2989
-3.0000 1.0000 -5.0003 -0.3307 0.0465 0.1105
3.0000 -1.0000 5.0003 0.3307 -0.0465 -0.1105
5.0001 2.0000 -3.9999 0.0115 0.1209 -0.4453
-5.0001 -2.0000 3.9999 -0.0115 -0.1209 0.4453
-1.0000 3.0000 4.9990 0.0517 0.3691 0.0665
1.0000 -3.0000 -4.9990 -0.0517 -0.3691 -0.0665

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            76889
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.808
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5775
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.976
_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    -66.00  32.00   1.00    7.50    --  -41.91  38.00-180.00   98
  2  ω    -30.00  -5.00   1.00    7.50    --  -41.91 125.00  90.00   25
  3  ω    -87.00 -54.00   1.00    7.50    --  -41.91 125.00  90.00   33
  4  ω   -109.00 -16.00   1.00    7.50    --  -41.91 -57.00-120.00   93
  5  ω    -65.00  31.00   1.00    7.50    --  -41.91  57.00  30.00   96
  6  ω     82.00 115.00   1.00   20.00    --  103.41-125.00 -30.00   33
  7  ω     36.00  87.00   1.00   20.00    --  103.41 -94.00  60.00   51
  8  ω    102.00 131.00   1.00   20.00    --  103.41 -77.00 120.00   29
  9  ω     74.00 174.00   1.00   20.00    --  103.41  61.00 120.00  100
 10  ω     85.00 178.00   1.00   20.00    --  103.41  77.00-150.00   93
 11  ω     78.00 176.00   1.00   20.00    --  103.41  45.00-180.00   98
 12  ω     33.00  69.00   1.00   20.00    --  103.41 -45.00-150.00   36
 13  ω     89.00 116.00   1.00   20.00    --  103.41 -45.00-150.00   27
 14  ω     32.00 131.00   1.00   20.00    --  103.41 -61.00-120.00   99
 15  ω     31.00 116.00   1.00   20.00    --  103.41-125.00-120.00   85
 16  ω     37.00 116.00   1.00   20.00    --  103.41-125.00  60.00   79
 17  ω    113.00 178.00   1.00   20.00    --  103.41  30.00  90.00   65
 18  ω     73.00 117.00   1.00   20.00    --  103.41-125.00 120.00   44
 19  ω     28.00  88.00   1.00   20.00    --  103.41 -77.00 120.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0418336000
_diffrn_orient_matrix_UB_12      -0.0279150000
_diffrn_orient_matrix_UB_13      0.0354596000
_diffrn_orient_matrix_UB_21      -0.0047736000
_diffrn_orient_matrix_UB_22      0.0991350000
_diffrn_orient_matrix_UB_23      0.0133804000
_diffrn_orient_matrix_UB_31      -0.0682298000
_diffrn_orient_matrix_UB_32      -0.0239764000
_diffrn_orient_matrix_UB_33      0.0140498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                12879
_reflns_number_total             19035
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         19035
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.1000
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+39.2289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2723
_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
 C73-C74 \\sim C62-C61 \\sim C70-C69 \\sim C66-C65 \\sim C29-C30 \\sim C34-C33
\\sim C42-C41 \\sim C38-C37
 \\sim C78-C77 \\sim C90-C89 \\sim C86-C85 \\sim C82-C81 \\sim C46A-C45A \\sim
C46-C45 \\sim C58-C57 \\sim C54-
 C53 \\sim C50-C49
 with sigma of 0.002
3. Others
 Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=
 Sof(H47C)=Sof(H47D)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H47A)=
 Sof(H47B)=FVAR(1)
4.a Free rotating group:
 O19(H19A,H19B), O17(H17A,H17B), O20(H20A,H20B), O18(H18A,H18B)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C80(H80A,H80B), C79(H79A,H79B), C44(H44A,H44B), C1(H1A,H1B),
 C92(H92A,H92B), C84(H84A,H84B), C91(H91A,H91B), C88(H88A,H88B), C78(H78A,H78B),
  C60(H60A,H60B), C40(H40A,H40B), C76(H76A,H76B), C43(H43A,H43B), C39(H39A,
 H39B), C52(H52A,H52B), C59(H59A,H59B), C90(H90A,H90B), C64(H64A,H64B),
 C72(H72A,H72B), C51(H51A,H51B), C38(H38A,H38B), C36(H36A,H36B), C15(H15A,H15B),
  C58(H58A,H58B), C87(H87A,H87B), C42(H42A,H42B), C71(H71A,H71B), C86(H86A,
 H86B), C32(H32A,H32B), C75(H75A,H75B), C83(H83A,H83B), C34(H34A,H34B),
 C63(H63A,H63B), C70(H70A,H70B), C56(H56A,H56B), C68(H68A,H68B), C67(H67A,H67B),
  C35(H35A,H35B), C8(H8A,H8B), C74(H74A,H74B), C50(H50A,H50B), C82(H82A,H82B),
 C66(H66A,H66B), C31(H31A,H31B), C54(H54A,H54B), C55(H55A,H55B), C62(H62A,H62B),
  C46(H46A,H46B), C30(H30A,H30B), C46A(H46C,H46D), C48(H48A,H48B), C47(H47A,
 H47B), C47(H47C,H47D)
4.c Aromatic/amide H refined with riding coordinates:
 N10(H10), N1(H1), N11(H11), N2(H2), N7(H7A), N8(H8), N5(H5A), N4(H4A),
 C18(H18), C6(H6), C13(H13), C19(H19), C20(H20), C7(H7), C14(H14), C25(H25),
 C21(H21), C27(H27), C4(H4), C11(H11A), C12(H12), C26(H26), C5(H5), C28(H28)
4.d Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C37(H37A,H37B,H37C), C89(H89A,H89B,H89C), C33(H33A,H33B,
 H33C), C53(H53A,H53B,H53C), C65(H65A,H65B,H65C), C41(H41A,H41B,H41C), C85(H85A,
 H85B,H85C), C69(H69A,H69B,H69C), C57(H57A,H57B,H57C), C49(H49A,H49B,H49C),
 C81(H81A,H81B,H81C), C45(H45A,H45B,H45C), C61(H61A,H61B,H61C), C45A(H45D,H45E,
 H45F), C73(H73A,H73B,H73C), C29(H29A,H29B,H29C)
;
_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
S4 S 0.29464(6) 0.59670(7) 0.30500(3) 0.0335(2) Uani 1 1 d . . . . .
S1 S 0.80587(7) 0.10329(8) 0.30268(3) 0.0442(3) Uani 1 1 d . . . . .
S3 S 0.60468(8) 0.43038(9) 0.55953(3) 0.0531(3) Uani 1 1 d . . . . .
S2 S 0.88840(12) 0.07795(10) 0.43973(4) 0.0808(6) Uani 1 1 d . . . . .
O14 O 0.27763(16) 0.5576(2) 0.27029(8) 0.0409(7) Uani 1 1 d . . . . .
O13 O 0.27308(16) 0.5396(2) 0.33291(8) 0.0389(7) Uani 1 1 d . . . . .
O15 O 0.27267(17) 0.6918(2) 0.30773(8) 0.0415(7) Uani 1 1 d . . . . .
O16 O 0.43885(17) 0.7759(2) 0.32245(9) 0.0456(8) Uani 1 1 d . . . . .
O9 O 0.58656(17) 0.4766(2) 0.59097(8) 0.0456(8) Uani 1 1 d . . . . .
O2 O 0.78093(18) 0.0467(2) 0.32996(9) 0.0465(8) Uani 1 1 d . . . . .
O3 O 0.78362(19) 0.1984(2) 0.30487(9) 0.0499(9) Uani 1 1 d . . . . .
O4 O 0.94589(18) 0.2832(2) 0.32435(9) 0.0494(9) Uani 1 1 d . . . . .
N10 N 0.41456(19) 0.6388(2) 0.34638(10) 0.0361(8) Uani 1 1 d . . . . .
H10 H 0.4184 0.6062 0.3652 0.043 Uiso 1 1 calc R . . . .
O5 O 0.9122(2) 0.0322(2) 0.40956(10) 0.0594(10) Uani 1 1 d . . . . .
N1 N 0.92085(19) 0.1448(2) 0.34694(10) 0.0379(8) Uani 1 1 d . . . . .
H1 H 0.9233 0.1119 0.3656 0.045 Uiso 1 1 calc R . . . .
N16 N 0.16068(18) 0.3005(2) 0.29732(9) 0.0339(8) Uani 1 1 d . . . . .
N11 N 0.4494(2) 0.7596(3) 0.38241(11) 0.0426(9) Uani 1 1 d . . . . .
H11 H 0.4502 0.7188 0.3986 0.051 Uiso 1 1 calc R . . . .
O11 O 0.5735(2) 0.3397(3) 0.55585(10) 0.0682(12) Uani 1 1 d . . . . .
O1 O 0.7924(2) 0.0645(2) 0.26787(9) 0.0661(12) Uani 1 1 d . . . . .
N13 N 0.6616(2) -0.1907(3) 0.29676(10) 0.0410(9) Uani 1 1 d . . . . .
O12 O 0.7240(3) 0.2264(3) 0.56733(11) 0.0724(12) Uani 1 1 d . . . . .
N2 N 0.9487(2) 0.2658(3) 0.38381(11) 0.0445(10) Uani 1 1 d . . . . .
H2 H 0.9474 0.2248 0.3998 0.053 Uiso 1 1 calc R . . . .
N7 N 0.7171(2) 0.3569(3) 0.59883(11) 0.0481(10) Uani 1 1 d . . . . .
H7A H 0.7255 0.3819 0.6192 0.058 Uiso 1 1 calc R . . . .
O10 O 0.5931(3) 0.4865(3) 0.52836(10) 0.0713(12) Uani 1 1 d . . . . .
N8 N 0.7281(2) 0.2179(3) 0.62700(11) 0.0450(10) Uani 1 1 d . . . . .
H8 H 0.7339 0.2510 0.6457 0.054 Uiso 1 1 calc R . . . .
O19 O 0.3394(2) 0.3887(3) 0.37207(12) 0.0688(12) Uani 1 1 d . . . . .
H19A H 0.3669 0.4186 0.3872 0.103 Uiso 1 1 d G . . . .
H19B H 0.3224 0.4289 0.3573 0.103 Uiso 1 1 d G . . . .
O17 O 0.8504(3) -0.1006(3) 0.36772(12) 0.0774(14) Uani 1 1 d . . . . .
H17A H 0.8741 -0.0705 0.3842 0.116 Uiso 1 1 d G . . . .
H17B H 0.8301 -0.0635 0.3525 0.116 Uiso 1 1 d G . . . .
N14 N 0.5576(2) 0.2938(3) 0.44325(12) 0.0508(11) Uani 1 1 d . . . . .
N15 N 0.9385(2) 0.1972(3) 0.55758(11) 0.0468(10) Uani 1 1 d . . . . .
O7 O 0.9189(3) 0.1688(3) 0.44477(11) 0.0966(19) Uani 1 1 d . . . . .
C22 C 0.3877(2) 0.5981(3) 0.31326(11) 0.0345(9) Uani 1 1 d . . . . .
H22A H 0.4048 0.5356 0.3127 0.041 Uiso 1 1 calc R . . . .
H22B H 0.4052 0.6319 0.2947 0.041 Uiso 1 1 calc R . . . .
N5 N 0.7710(2) 0.2885(3) 0.36821(13) 0.0551(12) Uani 1 1 d . . . . .
H5A H 0.7707 0.2548 0.3499 0.066 Uiso 1 1 calc R . . . .
N9 N 0.7147(2) -0.0650(3) 0.64690(14) 0.0558(12) Uani 1 1 d . . . . .
N6 N 0.7727(2) 0.5728(3) 0.34779(15) 0.0614(13) Uani 1 1 d . . . . .
O20 O 0.3870(2) 0.2119(3) 0.35783(15) 0.0766(13) Uani 1 1 d . . . . .
H20A H 0.3676 0.2616 0.3628 0.115 Uiso 1 1 d G . . . .
H20B H 0.3552 0.1716 0.3573 0.115 Uiso 1 1 d G . . . .
N4 N 0.7819(3) 0.1504(3) 0.39688(13) 0.0620(13) Uani 1 1 d . . . . .
H4A H 0.7786 0.1254 0.3765 0.074 Uiso 1 1 calc R . . . .
O18 O 0.8808(2) 0.7147(3) 0.35585(16) 0.0790(13) Uani 1 1 d . . . . .
H18A H 0.8700 0.7699 0.3598 0.119 Uiso 1 1 d G . . . .
H18B H 0.8419 0.6876 0.3506 0.119 Uiso 1 1 d G . . . .
N3 N 0.9850(3) 0.5340(3) 0.42336(14) 0.0618(13) Uani 1 1 d . . . . .
C23 C 0.4340(2) 0.7287(3) 0.34833(12) 0.0378(10) Uani 1 1 d . . . . .
C80 C 0.2371(2) 0.3255(3) 0.29910(12) 0.0381(10) Uani 1 1 d . . . . .
H80A H 0.2425 0.3896 0.3057 0.046 Uiso 1 1 calc R . . . .
H80B H 0.2634 0.2897 0.3177 0.046 Uiso 1 1 calc R . . . .
C24 C 0.4640(2) 0.8497(3) 0.39365(15) 0.0461(12) Uani 1 1 d . . . . .
C2 C 0.9384(2) 0.2354(3) 0.34976(13) 0.0391(10) Uani 1 1 d . . . . .
C18 C 0.7305(2) 0.0910(3) 0.66646(14) 0.0451(11) Uani 1 1 d . . . . .
H18 H 0.7377 0.1318 0.6852 0.054 Uiso 1 1 calc R . . . .
O8 O 0.7659(4) 0.2810(3) 0.42677(14) 0.110(2) Uani 1 1 d . . . . .
C3 C 0.9610(2) 0.3561(3) 0.39530(14) 0.0451(12) Uani 1 1 d . . . . .
C17 C 0.7250(2) 0.1238(3) 0.63199(13) 0.0419(11) Uani 1 1 d . . . . .
C79 C 0.2692(2) 0.3113(4) 0.26615(13) 0.0430(11) Uani 1 1 d . . . . .
H79A H 0.2482 0.3533 0.2481 0.052 Uiso 1 1 calc R . . . .
H79B H 0.2600 0.2491 0.2577 0.052 Uiso 1 1 calc R . . . .
C44 C 0.7190(2) -0.2234(3) 0.27701(14) 0.0436(11) Uani 1 1 d . . . . .
H44A H 0.7319 -0.2852 0.2848 0.052 Uiso 1 1 calc R . . . .
H44B H 0.7006 -0.2268 0.2523 0.052 Uiso 1 1 calc R . . . .
N12 N 0.4913(3) 1.0250(4) 0.42238(18) 0.0754(16) Uani 1 1 d . . . . .
C1 C 0.8986(3) 0.1038(3) 0.31369(12) 0.0452(12) Uani 1 1 d . . . . .
H1A H 0.9156 0.0411 0.3139 0.054 Uiso 1 1 calc R . . . .
H1B H 0.9188 0.1371 0.2958 0.054 Uiso 1 1 calc R . . . .
C92 C 0.1170(2) 0.3408(3) 0.26525(13) 0.0400(10) Uani 1 1 d . . . . .
H92A H 0.1318 0.3136 0.2445 0.048 Uiso 1 1 calc R . . . .
H92B H 0.0689 0.3234 0.2656 0.048 Uiso 1 1 calc R . . . .
C84 C 0.1346(3) 0.3380(4) 0.32995(13) 0.0490(12) Uani 1 1 d . . . . .
H84A H 0.1408 0.4041 0.3303 0.059 Uiso 1 1 calc R . . . .
H84B H 0.0850 0.3260 0.3279 0.059 Uiso 1 1 calc R . . . .
C6 C 0.9533(2) 0.4329(3) 0.37393(15) 0.0480(12) Uani 1 1 d . . . . .
H6 H 0.9404 0.4271 0.3498 0.058 Uiso 1 1 calc R . . . .
C91 C 0.1208(3) 0.4441(3) 0.26218(14) 0.0464(12) Uani 1 1 d . . . . .
H91A H 0.1691 0.4632 0.2653 0.056 Uiso 1 1 calc R . . . .
H91B H 0.0986 0.4722 0.2806 0.056 Uiso 1 1 calc R . . . .
C13 C 0.7629(3) 0.4164(4) 0.32835(16) 0.0515(13) Uani 1 1 d . . . . .
H13 H 0.7572 0.3756 0.3096 0.062 Uiso 1 1 calc R . . . .
C88 C 0.1548(2) 0.1959(3) 0.29592(13) 0.0426(11) Uani 1 1 d . . . . .
H88A H 0.1767 0.1741 0.2763 0.051 Uiso 1 1 calc R . . . .
H88B H 0.1810 0.1710 0.3172 0.051 Uiso 1 1 calc R . . . .
C16 C 0.7229(3) 0.2647(4) 0.59559(14) 0.0514(13) Uani 1 1 d . . . . .
C19 C 0.7252(3) -0.0015(4) 0.67248(15) 0.0508(13) Uani 1 1 d . . . . .
H19 H 0.7292 -0.0215 0.6956 0.061 Uiso 1 1 calc R . . . .
C20 C 0.7146(3) 0.0584(3) 0.60508(15) 0.0479(12) Uani 1 1 d . . . . .
H20 H 0.7114 0.0759 0.5817 0.057 Uiso 1 1 calc R . . . .
C78 C 0.3471(3) 0.3275(4) 0.27296(12) 0.0498(12) Uani 1 1 d D . . . .
H78A H 0.3557 0.3888 0.2824 0.060 Uiso 1 1 calc R . . . .
H78B H 0.3677 0.2842 0.2906 0.060 Uiso 1 1 calc R . . . .
C60 C 0.5587(3) 0.3972(3) 0.44405(13) 0.0451(11) Uani 1 1 d . . . . .
H60A H 0.5397 0.4170 0.4648 0.054 Uiso 1 1 calc R . . . .
H60B H 0.5275 0.4192 0.4239 0.054 Uiso 1 1 calc R . . . .
C7 C 0.9653(3) 0.5183(4) 0.38913(17) 0.0541(14) Uani 1 1 d . . . . .
H7 H 0.9592 0.5691 0.3744 0.065 Uiso 1 1 calc R . . . .
C40 C 0.6410(3) -0.0926(3) 0.28772(13) 0.0480(12) Uani 1 1 d . . . . .
H40A H 0.6049 -0.0753 0.3015 0.058 Uiso 1 1 calc R . . . .
H40B H 0.6809 -0.0538 0.2952 0.058 Uiso 1 1 calc R . . . .
C14 C 0.7648(3) 0.5091(4) 0.32226(17) 0.0534(13) Uani 1 1 d . . . . .
H14 H 0.7604 0.5290 0.2991 0.064 Uiso 1 1 calc R . . . .
C76 C 0.9386(3) 0.0936(3) 0.55604(14) 0.0471(12) Uani 1 1 d . . . . .
H76A H 0.9747 0.0711 0.5740 0.057 Uiso 1 1 calc R . . . .
H76B H 0.9508 0.0751 0.5335 0.057 Uiso 1 1 calc R . . . .
C43 C 0.7835(3) -0.1656(3) 0.28095(15) 0.0498(12) Uani 1 1 d . . . . .
H43A H 0.7993 -0.1552 0.3057 0.060 Uiso 1 1 calc R . . . .
H43B H 0.7727 -0.1065 0.2699 0.060 Uiso 1 1 calc R . . . .
C10 C 0.7695(2) 0.3830(4) 0.36281(16) 0.0525(14) Uani 1 1 d . . . . .
C39 C 0.6153(3) -0.0708(3) 0.25012(14) 0.0509(12) Uani 1 1 d . . . . .
H39A H 0.5744 -0.1074 0.2420 0.061 Uiso 1 1 calc R . . . .
H39B H 0.6510 -0.0854 0.2357 0.061 Uiso 1 1 calc R . . . .
C52 C 0.4842(3) 0.2596(4) 0.44168(14) 0.0508(12) Uani 1 1 d . . . . .
H52A H 0.4842 0.1938 0.4378 0.061 Uiso 1 1 calc R . . . .
H52B H 0.4563 0.2871 0.4214 0.061 Uiso 1 1 calc R . . . .
C59 C 0.6280(3) 0.4437(4) 0.44411(15) 0.0551(13) Uani 1 1 d . . . . .
H59A H 0.6505 0.4193 0.4252 0.066 Uiso 1 1 calc R . . . .
H59B H 0.6576 0.4307 0.4660 0.066 Uiso 1 1 calc R . . . .
C90 C 0.0848(3) 0.4771(3) 0.22643(15) 0.0536(13) Uani 1 1 d D . . . .
H90A H 0.1077 0.4498 0.2082 0.064 Uiso 1 1 calc R . . . .
H90B H 0.0369 0.4562 0.2231 0.064 Uiso 1 1 calc R . . . .
C64 C 1.0124(3) 0.2314(4) 0.55707(14) 0.0510(13) Uani 1 1 d . . . . .
H64A H 1.0130 0.2975 0.5601 0.061 Uiso 1 1 calc R . . . .
H64B H 1.0423 0.2050 0.5769 0.061 Uiso 1 1 calc R . . . .
C77 C 0.3813(3) 0.3176(4) 0.24140(14) 0.0614(15) Uani 1 1 d D . . . .
H77A H 0.3736 0.2568 0.2321 0.092 Uiso 1 1 calc GR . . . .
H77B H 0.4304 0.3280 0.2474 0.092 Uiso 1 1 calc GR . . . .
H77C H 0.3623 0.3617 0.2241 0.092 Uiso 1 1 calc GR . . . .
C72 C 0.9123(3) 0.2359(4) 0.59004(16) 0.0602(15) Uani 1 1 d . . . . .
H72A H 0.9112 0.3024 0.5882 0.072 Uiso 1 1 calc R . . . .
H72B H 0.8650 0.2151 0.5902 0.072 Uiso 1 1 calc R . . . .
C51 C 0.4488(3) 0.2783(4) 0.47348(15) 0.0556(13) Uani 1 1 d . . . . .
H51A H 0.4452 0.3439 0.4771 0.067 Uiso 1 1 calc R . . . .
H51B H 0.4754 0.2516 0.4942 0.067 Uiso 1 1 calc R . . . .
C25 C 0.4612(3) 0.9253(3) 0.37255(17) 0.0593(15) Uani 1 1 d . . . . .
H25 H 0.4509 0.9197 0.3483 0.071 Uiso 1 1 calc R . . . .
C21 C 0.7094(3) -0.0314(4) 0.61414(16) 0.0543(14) Uani 1 1 d . . . . .
H21 H 0.7015 -0.0736 0.5959 0.065 Uiso 1 1 calc R . . . .
C27 C 0.4809(3) 0.8636(4) 0.42970(16) 0.0577(14) Uani 1 1 d . . . . .
H27 H 0.4822 0.8141 0.4450 0.069 Uiso 1 1 calc R . . . .
C38 C 0.5972(3) 0.0308(4) 0.24683(13) 0.0584(14) Uani 1 1 d D . . . .
H38A H 0.5662 0.0459 0.2636 0.070 Uiso 1 1 calc R . . . .
H38B H 0.6395 0.0663 0.2529 0.070 Uiso 1 1 calc R . . . .
C4 C 0.9803(3) 0.3703(4) 0.43115(15) 0.0557(14) Uani 1 1 d . . . . .
H4 H 0.9849 0.3210 0.4467 0.067 Uiso 1 1 calc R . . . .
C37 C 0.5641(3) 0.0581(4) 0.21158(14) 0.0644(16) Uani 1 1 d D . . . .
H37A H 0.5959 0.0480 0.1950 0.097 Uiso 1 1 calc GR . . . .
H37B H 0.5518 0.1219 0.2117 0.097 Uiso 1 1 calc GR . . . .
H37C H 0.5229 0.0220 0.2050 0.097 Uiso 1 1 calc GR . . . .
C36 C 0.5993(3) -0.2531(4) 0.28751(14) 0.0512(13) Uani 1 1 d . . . . .
H36A H 0.5854 -0.2516 0.2623 0.061 Uiso 1 1 calc R . . . .
H36B H 0.5608 -0.2292 0.2984 0.061 Uiso 1 1 calc R . . . .
C15 C 0.6969(3) 0.4130(4) 0.56841(13) 0.0551(14) Uani 1 1 d . . . . .
H15A H 0.7126 0.3841 0.5482 0.066 Uiso 1 1 calc R . . . .
H15B H 0.7199 0.4721 0.5719 0.066 Uiso 1 1 calc R . . . .
C11 C 0.7769(3) 0.4491(4) 0.38963(17) 0.0601(15) Uani 1 1 d . . . . .
H11A H 0.7807 0.4318 0.4131 0.072 Uiso 1 1 calc R . . . .
O6 O 0.8954(4) 0.0217(3) 0.47092(11) 0.131(3) Uani 1 1 d . . . . .
C58 C 0.6197(3) 0.5464(4) 0.43971(14) 0.0612(15) Uani 1 1 d D . . . .
H58A H 0.5895 0.5684 0.4559 0.073 Uiso 1 1 calc R . . . .
H58B H 0.6649 0.5750 0.4462 0.073 Uiso 1 1 calc R . . . .
C87 C 0.0809(3) 0.1576(4) 0.29214(18) 0.0606(15) Uani 1 1 d . . . . .
H87A H 0.0558 0.1746 0.2695 0.073 Uiso 1 1 calc R . . . .
H87B H 0.0565 0.1834 0.3102 0.073 Uiso 1 1 calc R . . . .
C12 C 0.7784(3) 0.5400(4) 0.38032(19) 0.0650(17) Uani 1 1 d . . . . .
H12 H 0.7839 0.5827 0.3985 0.078 Uiso 1 1 calc R . . . .
C42 C 0.8410(2) -0.2111(4) 0.26445(17) 0.0607(15) Uani 1 1 d D . . . .
H42A H 0.8469 -0.2735 0.2732 0.073 Uiso 1 1 calc R . . . .
H42B H 0.8271 -0.2142 0.2393 0.073 Uiso 1 1 calc R . . . .
C71 C 0.9544(3) 0.2104(5) 0.62403(16) 0.0621(15) Uani 1 1 d . . . . .
H71A H 0.9998 0.2395 0.6261 0.075 Uiso 1 1 calc R . . . .
H71B H 0.9612 0.1444 0.6252 0.075 Uiso 1 1 calc R . . . .
C26 C 0.4743(3) 1.0112(4) 0.3882(2) 0.0695(18) Uani 1 1 d . . . . .
H26 H 0.4708 1.0624 0.3736 0.083 Uiso 1 1 calc R . . . .
C89 C 0.0858(3) 0.5778(3) 0.22279(18) 0.0678(17) Uani 1 1 d D . . . .
H89A H 0.0581 0.6050 0.2388 0.102 Uiso 1 1 calc GR . . . .
H89B H 0.0672 0.5945 0.1992 0.102 Uiso 1 1 calc GR . . . .
H89C H 0.1328 0.5995 0.2280 0.102 Uiso 1 1 calc GR . . . .
C5 C 0.9925(3) 0.4588(4) 0.44316(18) 0.0670(16) Uani 1 1 d . . . . .
H5 H 1.0071 0.4665 0.4670 0.080 Uiso 1 1 calc R . . . .
C86 C 0.0834(3) 0.0530(4) 0.29552(15) 0.0646(16) Uani 1 1 d D . . . .
H86A H 0.0404 0.0274 0.2835 0.077 Uiso 1 1 calc R . . . .
H86B H 0.1214 0.0297 0.2842 0.077 Uiso 1 1 calc R . . . .
C32 C 0.6879(3) -0.1961(5) 0.33611(14) 0.0643(16) Uani 1 1 d . . . . .
H32A H 0.7102 -0.2552 0.3411 0.077 Uiso 1 1 calc R . . . .
H32B H 0.7231 -0.1491 0.3419 0.077 Uiso 1 1 calc R . . . .
C75 C 0.8708(3) 0.0473(4) 0.56086(19) 0.0666(17) Uani 1 1 d . . . . .
H75A H 0.8331 0.0759 0.5454 0.080 Uiso 1 1 calc R . . . .
H75B H 0.8621 0.0565 0.5848 0.080 Uiso 1 1 calc R . . . .
C83 C 0.1690(4) 0.3000(5) 0.36487(14) 0.0705(18) Uani 1 1 d . . . . .
H83A H 0.2190 0.2964 0.3651 0.085 Uiso 1 1 calc R . . . .
H83B H 0.1517 0.2387 0.3684 0.085 Uiso 1 1 calc R . . . .
C34 C 0.5544(3) -0.4130(3) 0.28871(17) 0.0649(16) Uani 1 1 d D . . . .
H34A H 0.5481 -0.4184 0.2634 0.078 Uiso 1 1 calc R . . . .
H34B H 0.5129 -0.3840 0.2950 0.078 Uiso 1 1 calc R . . . .
C9 C 0.7727(4) 0.2435(4) 0.39931(18) 0.0700(18) Uani 1 1 d . . . . .
C63 C 1.0420(3) 0.2085(5) 0.52388(16) 0.0732(19) Uani 1 1 d . . . . .
H63A H 1.0057 0.2119 0.5038 0.088 Uiso 1 1 calc R . . . .
H63B H 1.0607 0.1466 0.5253 0.088 Uiso 1 1 calc R . . . .
C70 C 0.9152(3) 0.2426(4) 0.65448(18) 0.078(2) Uani 1 1 d D . . . .
H70A H 0.8719 0.2085 0.6528 0.093 Uiso 1 1 calc R . . . .
H70B H 0.9430 0.2256 0.6765 0.093 Uiso 1 1 calc R . . . .
C56 C 0.6041(3) 0.2596(4) 0.4756(2) 0.074(2) Uani 1 1 d . . . . .
H56A H 0.6512 0.2802 0.4743 0.089 Uiso 1 1 calc R . . . .
H56B H 0.5893 0.2887 0.4960 0.089 Uiso 1 1 calc R . . . .
C68 C 0.8882(3) 0.2333(4) 0.52652(18) 0.0723(19) Uani 1 1 d . . . . .
H68A H 0.8981 0.2021 0.5055 0.087 Uiso 1 1 calc R . . . .
H68B H 0.8413 0.2162 0.5300 0.087 Uiso 1 1 calc R . . . .
C33 C 0.5585(4) -0.5064(4) 0.3035(2) 0.083(2) Uani 1 1 d D . . . .
H33A H 0.5964 -0.5389 0.2956 0.124 Uiso 1 1 calc GR . . . .
H33B H 0.5157 -0.5384 0.2960 0.124 Uiso 1 1 calc GR . . . .
H33C H 0.5661 -0.5029 0.3287 0.124 Uiso 1 1 calc GR . . . .
C28 C 0.4956(3) 0.9501(4) 0.4424(2) 0.0729(18) Uani 1 1 d . . . . .
H28 H 0.5093 0.9571 0.4664 0.087 Uiso 1 1 calc R . . . .
C67 C 0.8889(4) 0.3355(4) 0.5198(2) 0.087(2) Uani 1 1 d . . . . .
H67A H 0.8982 0.3671 0.5421 0.104 Uiso 1 1 calc R . . . .
H67B H 0.9269 0.3492 0.5067 0.104 Uiso 1 1 calc R . . . .
C35 C 0.6121(3) -0.3528(4) 0.2990(2) 0.084(2) Uani 1 1 d . . . . .
H35A H 0.6521 -0.3757 0.2892 0.101 Uiso 1 1 calc R . . . .
H35B H 0.6235 -0.3545 0.3243 0.101 Uiso 1 1 calc R . . . .
C53 C 0.6714(4) 0.0190(3) 0.5018(2) 0.081(2) Uani 1 1 d D . . . .
H53A H 0.6490 -0.0128 0.4815 0.121 Uiso 1 1 calc GR . . . .
H53B H 0.6483 0.0045 0.5216 0.121 Uiso 1 1 calc GR . . . .
H53C H 0.7192 0.0003 0.5066 0.121 Uiso 1 1 calc GR . . . .
C8 C 0.7966(4) 0.0947(5) 0.42711(16) 0.082(2) Uani 1 1 d . . . . .
H8A H 0.7743 0.0355 0.4226 0.098 Uiso 1 1 calc R . . . .
H8B H 0.7772 0.1232 0.4463 0.098 Uiso 1 1 calc R . . . .
C74 C 0.8713(5) -0.0553(5) 0.5532(2) 0.091(2) Uani 1 1 d D . . . .
H74A H 0.8243 -0.0790 0.5520 0.109 Uiso 1 1 calc R . . . .
H74B H 0.8862 -0.0648 0.5304 0.109 Uiso 1 1 calc R . . . .
C65 C 0.8247(4) 0.4689(4) 0.4939(2) 0.089(2) Uani 1 1 d D . . . .
H65A H 0.8338 0.5025 0.5155 0.133 Uiso 1 1 calc GR . . . .
H65B H 0.7794 0.4845 0.4821 0.133 Uiso 1 1 calc GR . . . .
H65C H 0.8591 0.4843 0.4793 0.133 Uiso 1 1 calc GR . . . .
C50 C 0.3763(4) 0.2355(5) 0.4669(2) 0.092(2) Uani 1 1 d D . . . .
H50A H 0.3518 0.2595 0.4451 0.110 Uiso 1 1 calc R . . . .
H50B H 0.3809 0.1697 0.4641 0.110 Uiso 1 1 calc R . . . .
C41 C 0.9083(3) -0.1630(5) 0.2716(2) 0.089(2) Uani 1 1 d D . . . .
H41A H 0.9021 -0.0996 0.2651 0.133 Uiso 1 1 calc GR . . . .
H41B H 0.9408 -0.1907 0.2581 0.133 Uiso 1 1 calc GR . . . .
H41C H 0.9259 -0.1675 0.2961 0.133 Uiso 1 1 calc GR . . . .
C85 C 0.0931(4) 0.0228(5) 0.33236(16) 0.090(2) Uani 1 1 d D . . . .
H85A H 0.1348 0.0496 0.3446 0.136 Uiso 1 1 calc GR . . . .
H85B H 0.0967 -0.0429 0.3333 0.136 Uiso 1 1 calc GR . . . .
H85C H 0.0539 0.0421 0.3432 0.136 Uiso 1 1 calc GR . . . .
C69 C 0.8985(4) 0.3410(4) 0.6563(2) 0.090(2) Uani 1 1 d D . . . .
H69A H 0.9400 0.3765 0.6559 0.135 Uiso 1 1 calc GR . . . .
H69B H 0.8796 0.3532 0.6775 0.135 Uiso 1 1 calc GR . . . .
H69C H 0.8648 0.3573 0.6365 0.135 Uiso 1 1 calc GR . . . .
C82 C 0.1518(4) 0.3652(9) 0.39449(17) 0.146(5) Uani 1 1 d D . . . .
H82A H 0.1632 0.4279 0.3889 0.175 Uiso 1 1 calc R . . . .
H82B H 0.1024 0.3624 0.3960 0.175 Uiso 1 1 calc R . . . .
C66 C 0.8278(4) 0.3697(4) 0.5014(3) 0.115(4) Uani 1 1 d D . . . .
H66A H 0.7901 0.3549 0.5145 0.138 Uiso 1 1 calc R . . . .
H66B H 0.8187 0.3373 0.4792 0.138 Uiso 1 1 calc R . . . .
C31 C 0.6324(5) -0.1842(7) 0.35982(17) 0.108(3) Uani 1 1 d . . . . .
H31A H 0.5966 -0.2307 0.3546 0.130 Uiso 1 1 calc R . . . .
H31B H 0.6109 -0.1242 0.3562 0.130 Uiso 1 1 calc R . . . .
C57 C 0.5911(4) 0.5766(7) 0.40407(18) 0.117(4) Uani 1 1 d D . . . .
H57A H 0.6237 0.5628 0.3883 0.175 Uiso 1 1 calc GR . . . .
H57B H 0.5827 0.6415 0.4041 0.175 Uiso 1 1 calc GR . . . .
H57C H 0.5481 0.5450 0.3966 0.175 Uiso 1 1 calc GR . . . .
C54 C 0.6678(4) 0.1187(4) 0.4954(3) 0.104(3) Uani 1 1 d D . . . .
H54A H 0.6832 0.1491 0.5176 0.125 Uiso 1 1 calc R . . . .
H54B H 0.7015 0.1334 0.4799 0.125 Uiso 1 1 calc R . . . .
C55 C 0.6058(3) 0.1570(4) 0.4815(3) 0.114(4) Uani 1 1 d . . . . .
H55A H 0.5719 0.1423 0.4969 0.137 Uiso 1 1 calc R . . . .
H55B H 0.5906 0.1275 0.4592 0.137 Uiso 1 1 calc R . . . .
C49 C 0.3346(5) 0.2533(7) 0.4952(2) 0.127(4) Uani 1 1 d D . . . .
H49A H 0.3621 0.2409 0.5174 0.191 Uiso 1 1 calc GR . . . .
H49B H 0.2943 0.2143 0.4923 0.191 Uiso 1 1 calc GR . . . .
H49C H 0.3201 0.3164 0.4944 0.191 Uiso 1 1 calc GR . . . .
C62 C 1.1008(6) 0.2789(8) 0.5197(3) 0.155(5) Uani 1 1 d D . . . .
H62A H 1.1117 0.2797 0.4959 0.186 Uiso 1 1 calc R . . . .
H62B H 1.0884 0.3404 0.5262 0.186 Uiso 1 1 calc R . . . .
C81 C 0.1914(5) 0.3391(9) 0.4285(2) 0.180(6) Uani 1 1 d D . . . .
H81A H 0.1732 0.2828 0.4364 0.270 Uiso 1 1 calc GR . . . .
H81B H 0.1874 0.3867 0.4454 0.270 Uiso 1 1 calc GR . . . .
H81C H 0.2395 0.3309 0.4259 0.270 Uiso 1 1 calc GR . . . .
C45 C 0.5804(7) 0.2397(9) 0.3199(3) 0.058(5) Uani 0.460(16) 1 d D . P A 1
H45A H 0.5309 0.2437 0.3133 0.087 Uiso 0.460(16) 1 calc GR . P A 1
H45B H 0.5995 0.1986 0.3043 0.087 Uiso 0.460(16) 1 calc GR . P A 1
H45C H 0.6007 0.2995 0.3186 0.087 Uiso 0.460(16) 1 calc GR . P A 1
C61 C 1.1587(5) 0.2418(11) 0.5444(3) 0.178(6) Uani 1 1 d D . . . .
H61A H 1.1479 0.2468 0.5679 0.266 Uiso 1 1 calc GR . . . .
H61B H 1.2003 0.2758 0.5424 0.266 Uiso 1 1 calc GR . . . .
H61C H 1.1658 0.1784 0.5390 0.266 Uiso 1 1 calc GR . . . .
C46 C 0.5958(7) 0.2050(10) 0.3561(3) 0.058(4) Uani 0.460(16) 1 d D . P A 1
H46A H 0.6454 0.2035 0.3643 0.070 Uiso 0.460(16) 1 calc R . P A 1
H46B H 0.5760 0.1446 0.3585 0.070 Uiso 0.460(16) 1 calc R . P A 1
C30 C 0.6692(8) -0.1941(8) 0.3990(2) 0.156(5) Uani 1 1 d D . . . .
H30A H 0.6395 -0.2251 0.4135 0.187 Uiso 1 1 calc R . . . .
H30B H 0.7131 -0.2266 0.4003 0.187 Uiso 1 1 calc R . . . .
C46A C 0.5694(15) 0.2731(9) 0.3406(4) 0.201(16) Uani 0.540(16) 1 d D . P A 2
H46C H 0.6036 0.3180 0.3356 0.241 Uiso 0.540(16) 1 calc R . P A 2
H46D H 0.5271 0.2839 0.3245 0.241 Uiso 0.540(16) 1 calc R . P A 2
C45A C 0.5955(8) 0.1804(11) 0.3345(6) 0.122(9) Uani 0.540(16) 1 d D . P A 2
H45D H 0.6327 0.1653 0.3527 0.183 Uiso 0.540(16) 1 calc GR . P A 2
H45E H 0.6122 0.1788 0.3122 0.183 Uiso 0.540(16) 1 calc GR . P A 2
H45F H 0.5584 0.1368 0.3345 0.183 Uiso 0.540(16) 1 calc GR . P A 2
C73 C 0.9175(6) -0.1067(10) 0.5799(4) 0.263(11) Uani 1 1 d D . . . .
H73A H 0.9651 -0.0934 0.5776 0.395 Uiso 1 1 calc GR . . . .
H73B H 0.9092 -0.1713 0.5766 0.395 Uiso 1 1 calc GR . . . .
H73C H 0.9085 -0.0889 0.6028 0.395 Uiso 1 1 calc GR . . . .
C48 C 0.5869(4) 0.2569(6) 0.4110(3) 0.109(4) Uani 1 1 d . . . . .
H48A H 0.6358 0.2733 0.4136 0.130 Uiso 1 1 calc R . . . .
H48B H 0.5845 0.1904 0.4117 0.130 Uiso 1 1 calc R . . . .
C47 C 0.5552(5) 0.2862(7) 0.3764(2) 0.133(5) Uani 1 1 d . . . . .
H47A H 0.5683 0.3480 0.3707 0.159 Uiso 0.460(16) 1 calc R . P A 1
H47B H 0.5049 0.2796 0.3728 0.159 Uiso 0.460(16) 1 calc R . P A 1
H47C H 0.5532 0.3524 0.3786 0.159 Uiso 0.540(16) 1 calc R . P A 2
H47D H 0.5074 0.2657 0.3753 0.159 Uiso 0.540(16) 1 calc R . P A 2
C29 C 0.6795(7) -0.0971(9) 0.4089(4) 0.226(9) Uani 1 1 d D . . . .
H29A H 0.7263 -0.0792 0.4066 0.339 Uiso 1 1 calc GR . . . .
H29B H 0.6717 -0.0889 0.4327 0.339 Uiso 1 1 calc GR . . . .
H29C H 0.6474 -0.0598 0.3937 0.339 Uiso 1 1 calc GR . . . .


_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
S4 O14 1.448(3) . ?
S4 O13 1.466(3) . ?
S4 O15 1.458(3) . ?
S4 C22 1.790(4) . ?
S1 O2 1.470(3) . ?
S1 O3 1.456(3) . ?
S1 O1 1.444(4) . ?
S1 C1 1.789(5) . ?
S3 O9 1.471(4) . ?
S3 O11 1.451(4) . ?
S3 O10 1.443(4) . ?
S3 C15 1.793(6) . ?
S2 O5 1.469(4) . ?
S2 O7 1.452(4) . ?
S2 O6 1.444(4) . ?
S2 C8 1.796(8) . ?
O16 C23 1.226(5) . ?
O4 C2 1.226(6) . ?
N10 C22 1.436(5) . ?
N10 C23 1.361(6) . ?
N1 C2 1.363(6) . ?
N1 C1 1.424(6) . ?
N16 C80 1.520(5) . ?
N16 C92 1.513(6) . ?
N16 C84 1.522(6) . ?
N16 C88 1.529(6) . ?
N11 C23 1.380(6) . ?
N11 C24 1.398(6) . ?
N13 C44 1.513(6) . ?
N13 C40 1.511(6) . ?
N13 C36 1.515(6) . ?
N13 C32 1.531(7) . ?
O12 C16 1.226(6) . ?
N2 C2 1.371(6) . ?
N2 C3 1.398(6) . ?
N7 C16 1.354(7) . ?
N7 C15 1.436(7) . ?
N8 C17 1.387(6) . ?
N8 C16 1.380(7) . ?
N14 C60 1.507(6) . ?
N14 C52 1.503(6) . ?
N14 C56 1.516(8) . ?
N14 C48 1.534(8) . ?
N15 C76 1.510(6) . ?
N15 C64 1.521(6) . ?
N15 C72 1.523(7) . ?
N15 C68 1.527(7) . ?
N5 C10 1.391(7) . ?
N5 C9 1.362(8) . ?
N9 C19 1.345(7) . ?
N9 C21 1.344(7) . ?
N6 C14 1.345(7) . ?
N6 C12 1.331(8) . ?
N4 C9 1.373(7) . ?
N4 C8 1.415(8) . ?
N3 C7 1.339(8) . ?
N3 C5 1.332(8) . ?
C80 C79 1.505(6) . ?
C24 C25 1.365(8) . ?
C24 C27 1.395(8) . ?
C18 C17 1.400(7) . ?
C18 C19 1.374(7) . ?
O8 C9 1.214(7) . ?
C3 C6 1.384(7) . ?
C3 C4 1.394(8) . ?
C17 C20 1.400(7) . ?
C79 C78 1.516(7) . ?
C44 C43 1.498(7) . ?
N12 C26 1.325(9) . ?
N12 C28 1.333(9) . ?
C92 C91 1.512(6) . ?
C84 C83 1.519(8) . ?
C6 C7 1.381(7) . ?
C91 C90 1.530(7) . ?
C13 C14 1.372(7) . ?
C13 C10 1.402(8) . ?
C88 C87 1.527(7) . ?
C20 C21 1.361(8) . ?
C78 C77 1.473(3) . ?
C60 C59 1.507(7) . ?
C40 C39 1.497(7) . ?
C76 C75 1.513(7) . ?
C43 C42 1.514(7) . ?
C10 C11 1.405(8) . ?
C39 C38 1.522(7) . ?
C52 C51 1.512(8) . ?
C59 C58 1.511(8) . ?
C90 C89 1.473(3) . ?
C64 C63 1.512(8) . ?
C72 C71 1.489(8) . ?
C51 C50 1.527(9) . ?
C25 C26 1.398(8) . ?
C27 C28 1.368(8) . ?
C38 C37 1.472(3) . ?
C4 C5 1.379(8) . ?
C36 C35 1.529(8) . ?
C11 C12 1.373(8) . ?
C58 C57 1.473(3) . ?
C87 C86 1.529(8) . ?
C42 C41 1.473(3) . ?
C71 C70 1.559(8) . ?
C86 C85 1.472(3) . ?
C32 C31 1.517(9) . ?
C75 C74 1.524(9) . ?
C83 C82 1.557(10) . ?
C34 C33 1.473(3) . ?
C34 C35 1.434(8) . ?
C63 C62 1.560(13) . ?
C70 C69 1.473(3) . ?
C56 C55 1.512(8) . ?
C68 C67 1.511(8) . ?
C67 C66 1.386(9) . ?
C53 C54 1.473(3) . ?
C74 C73 1.470(3) . ?
C65 C66 1.473(3) . ?
C50 C49 1.472(3) . ?
C82 C81 1.471(3) . ?
C31 C30 1.580(12) . ?
C54 C55 1.365(9) . ?
C62 C61 1.469(3) . ?
C45 C46 1.472(3) . ?
C46 C47 1.676(17) . ?
C30 C29 1.470(3) . ?
C46A C45A 1.472(3) . ?
C46A C47 1.458(19) . ?
C48 C47 1.452(14) . ?

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
O14 S4 O13 113.76(18) . . ?
O14 S4 O15 114.19(19) . . ?
O14 S4 C22 105.09(19) . . ?
O13 S4 C22 105.2(2) . . ?
O15 S4 O13 111.66(19) . . ?
O15 S4 C22 106.0(2) . . ?
O2 S1 C1 104.8(2) . . ?
O3 S1 O2 111.2(2) . . ?
O3 S1 C1 106.2(2) . . ?
O1 S1 O2 114.2(2) . . ?
O1 S1 O3 114.2(2) . . ?
O1 S1 C1 105.3(3) . . ?
O9 S3 C15 104.9(2) . . ?
O11 S3 O9 110.6(2) . . ?
O11 S3 C15 106.3(3) . . ?
O10 S3 O9 113.5(2) . . ?
O10 S3 O11 114.9(2) . . ?
O10 S3 C15 105.8(3) . . ?
O5 S2 C8 105.0(3) . . ?
O7 S2 O5 110.6(3) . . ?
O7 S2 C8 106.4(3) . . ?
O6 S2 O5 113.4(3) . . ?
O6 S2 O7 114.7(3) . . ?
O6 S2 C8 106.0(4) . . ?
C23 N10 C22 120.6(4) . . ?
C2 N1 C1 121.3(4) . . ?
C80 N16 C84 108.3(3) . . ?
C80 N16 C88 107.9(3) . . ?
C92 N16 C80 111.9(3) . . ?
C92 N16 C84 108.8(4) . . ?
C92 N16 C88 109.1(3) . . ?
C84 N16 C88 110.8(4) . . ?
C23 N11 C24 127.5(4) . . ?
C44 N13 C36 108.3(4) . . ?
C44 N13 C32 108.4(4) . . ?
C40 N13 C44 111.9(4) . . ?
C40 N13 C36 109.7(4) . . ?
C40 N13 C32 108.5(4) . . ?
C36 N13 C32 110.2(4) . . ?
C2 N2 C3 127.0(4) . . ?
C16 N7 C15 120.4(4) . . ?
C16 N8 C17 127.7(4) . . ?
C60 N14 C56 107.8(4) . . ?
C60 N14 C48 111.2(5) . . ?
C52 N14 C60 110.0(4) . . ?
C52 N14 C56 112.0(4) . . ?
C52 N14 C48 108.1(4) . . ?
C56 N14 C48 107.7(6) . . ?
C76 N15 C64 108.7(4) . . ?
C76 N15 C72 113.9(4) . . ?
C76 N15 C68 108.5(4) . . ?
C64 N15 C72 108.3(4) . . ?
C64 N15 C68 112.1(4) . . ?
C72 N15 C68 105.4(5) . . ?
N10 C22 S4 113.1(3) . . ?
C9 N5 C10 127.2(5) . . ?
C21 N9 C19 114.9(5) . . ?
C12 N6 C14 115.2(5) . . ?
C9 N4 C8 121.6(5) . . ?
C5 N3 C7 114.6(5) . . ?
O16 C23 N10 123.2(4) . . ?
O16 C23 N11 124.0(4) . . ?
N10 C23 N11 112.8(4) . . ?
C79 C80 N16 116.6(4) . . ?
C25 C24 N11 125.7(5) . . ?
C25 C24 C27 117.4(5) . . ?
C27 C24 N11 116.9(5) . . ?
O4 C2 N1 122.8(5) . . ?
O4 C2 N2 124.3(4) . . ?
N1 C2 N2 112.9(4) . . ?
C19 C18 C17 119.8(5) . . ?
C6 C3 N2 125.0(5) . . ?
C6 C3 C4 117.4(5) . . ?
C4 C3 N2 117.6(5) . . ?
N8 C17 C18 118.0(4) . . ?
N8 C17 C20 125.0(5) . . ?
C20 C17 C18 117.0(5) . . ?
C80 C79 C78 110.8(4) . . ?
C43 C44 N13 115.9(4) . . ?
C26 N12 C28 115.9(5) . . ?
N1 C1 S1 112.4(3) . . ?
C91 C92 N16 115.0(4) . . ?
C83 C84 N16 116.4(4) . . ?
C7 C6 C3 118.6(5) . . ?
C92 C91 C90 111.3(4) . . ?
C14 C13 C10 120.1(5) . . ?
C87 C88 N16 115.6(4) . . ?
O12 C16 N7 123.0(5) . . ?
O12 C16 N8 123.0(5) . . ?
N7 C16 N8 113.9(5) . . ?
N9 C19 C18 123.9(5) . . ?
C21 C20 C17 118.1(5) . . ?
C77 C78 C79 113.5(4) . . ?
N14 C60 C59 117.4(4) . . ?
N3 C7 C6 125.4(5) . . ?
C39 C40 N13 117.7(4) . . ?
N6 C14 C13 123.9(6) . . ?
N15 C76 C75 115.8(4) . . ?
C44 C43 C42 111.6(4) . . ?
N5 C10 C13 118.8(5) . . ?
N5 C10 C11 124.8(6) . . ?
C13 C10 C11 116.4(5) . . ?
C40 C39 C38 109.1(4) . . ?
N14 C52 C51 116.4(4) . . ?
C60 C59 C58 111.4(5) . . ?
C89 C90 C91 112.8(5) . . ?
C63 C64 N15 114.3(4) . . ?
C71 C72 N15 115.1(5) . . ?
C52 C51 C50 107.7(5) . . ?
C24 C25 C26 118.4(6) . . ?
N9 C21 C20 126.3(5) . . ?
C28 C27 C24 119.9(6) . . ?
C37 C38 C39 113.8(5) . . ?
C5 C4 C3 118.7(5) . . ?
N13 C36 C35 114.2(4) . . ?
N7 C15 S3 112.6(4) . . ?
C12 C11 C10 118.2(6) . . ?
C57 C58 C59 114.8(6) . . ?
C88 C87 C86 109.7(5) . . ?
N6 C12 C11 126.2(6) . . ?
C41 C42 C43 113.7(5) . . ?
C72 C71 C70 108.7(5) . . ?
N12 C26 C25 124.7(6) . . ?
N3 C5 C4 125.3(6) . . ?
C85 C86 C87 112.2(6) . . ?
C31 C32 N13 115.1(5) . . ?
C76 C75 C74 112.6(6) . . ?
C84 C83 C82 108.2(6) . . ?
C35 C34 C33 117.4(6) . . ?
N5 C9 N4 113.8(5) . . ?
O8 C9 N5 123.9(6) . . ?
O8 C9 N4 122.4(6) . . ?
C64 C63 C62 108.3(6) . . ?
C69 C70 C71 117.5(6) . . ?
C55 C56 N14 116.5(6) . . ?
C67 C68 N15 117.0(5) . . ?
N12 C28 C27 123.7(7) . . ?
C66 C67 C68 114.4(5) . . ?
C34 C35 C36 114.4(5) . . ?
N4 C8 S2 112.1(5) . . ?
C73 C74 C75 112.5(9) . . ?
C49 C50 C51 113.3(6) . . ?
C81 C82 C83 110.8(8) . . ?
C67 C66 C65 117.4(6) . . ?
C32 C31 C30 107.5(8) . . ?
C55 C54 C53 119.1(6) . . ?
C54 C55 C56 117.6(6) . . ?
C61 C62 C63 101.2(9) . . ?
C45 C46 C47 98.9(11) . . ?
C29 C30 C31 100.7(9) . . ?
C47 C46A C45A 112.8(15) . . ?
C47 C48 N14 118.8(7) . . ?
C48 C47 C46 93.2(8) . . ?
C48 C47 C46A 135.9(13) . . ?

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
O14 S4 C22 N10 177.4(3) . . . . ?
O13 S4 C22 N10 -62.2(3) . . . . ?
O15 S4 C22 N10 56.2(4) . . . . ?
O9 S3 C15 N7 60.4(4) . . . . ?
O2 S1 C1 N1 -62.3(4) . . . . ?
O3 S1 C1 N1 55.5(4) . . . . ?
O5 S2 C8 N4 -60.6(5) . . . . ?
N16 C80 C79 C78 -172.9(4) . . . . ?
N16 C92 C91 C90 170.9(4) . . . . ?
N16 C84 C83 C82 163.6(6) . . . . ?
N16 C88 C87 C86 -173.2(4) . . . . ?
N11 C24 C25 C26 177.1(5) . . . . ?
N11 C24 C27 C28 -179.9(5) . . . . ?
O11 S3 C15 N7 -56.8(4) . . . . ?
O1 S1 C1 N1 177.0(3) . . . . ?
N13 C44 C43 C42 172.1(4) . . . . ?
N13 C40 C39 C38 179.8(4) . . . . ?
N13 C36 C35 C34 -177.0(6) . . . . ?
N13 C32 C31 C30 178.7(7) . . . . ?
N2 C3 C6 C7 178.0(5) . . . . ?
N2 C3 C4 C5 -179.8(5) . . . . ?
O10 S3 C15 N7 -179.4(4) . . . . ?
N8 C17 C20 C21 -176.9(5) . . . . ?
N14 C60 C59 C58 171.8(4) . . . . ?
N14 C52 C51 C50 -178.2(5) . . . . ?
N14 C56 C55 C54 143.7(9) . . . . ?
N14 C48 C47 C46 -166.8(7) . . . . ?
N14 C48 C47 C46A 174.9(14) . . . . ?
N15 C76 C75 C74 170.8(5) . . . . ?
N15 C64 C63 C62 156.3(6) . . . . ?
N15 C72 C71 C70 -171.6(5) . . . . ?
N15 C68 C67 C66 -156.3(8) . . . . ?
O7 S2 C8 N4 56.6(5) . . . . ?
C22 N10 C23 O16 -10.2(7) . . . . ?
C22 N10 C23 N11 171.7(4) . . . . ?
N5 C10 C11 C12 176.3(5) . . . . ?
C23 N10 C22 S4 -96.2(4) . . . . ?
C23 N11 C24 C25 4.3(8) . . . . ?
C23 N11 C24 C27 -177.6(5) . . . . ?
C80 N16 C92 C91 -57.6(5) . . . . ?
C80 N16 C84 C83 -62.3(5) . . . . ?
C80 N16 C88 C87 -177.0(4) . . . . ?
C80 C79 C78 C77 -178.1(4) . . . . ?
C24 N11 C23 O16 9.0(7) . . . . ?
C24 N11 C23 N10 -172.9(4) . . . . ?
C24 C25 C26 N12 2.0(10) . . . . ?
C24 C27 C28 N12 3.6(10) . . . . ?
C2 N1 C1 S1 -94.1(4) . . . . ?
C2 N2 C3 C6 11.5(8) . . . . ?
C2 N2 C3 C4 -170.6(5) . . . . ?
C18 C17 C20 C21 1.2(7) . . . . ?
C3 N2 C2 O4 8.1(7) . . . . ?
C3 N2 C2 N1 -173.9(4) . . . . ?
C3 C6 C7 N3 1.0(8) . . . . ?
C3 C4 C5 N3 2.4(10) . . . . ?
C17 N8 C16 O12 -10.2(9) . . . . ?
C17 N8 C16 N7 170.3(5) . . . . ?
C17 C18 C19 N9 -0.1(8) . . . . ?
C17 C20 C21 N9 -1.5(8) . . . . ?
C44 N13 C40 C39 58.9(6) . . . . ?
C44 N13 C36 C35 63.7(6) . . . . ?
C44 N13 C32 C31 -168.2(6) . . . . ?
C44 C43 C42 C41 -172.4(6) . . . . ?
C1 N1 C2 O4 -10.8(7) . . . . ?
C1 N1 C2 N2 171.1(4) . . . . ?
C92 N16 C80 C79 -48.4(5) . . . . ?
C92 N16 C84 C83 175.9(4) . . . . ?
C92 N16 C88 C87 -55.1(5) . . . . ?
C92 C91 C90 C89 178.5(5) . . . . ?
C84 N16 C80 C79 -168.3(4) . . . . ?
C84 N16 C92 C91 62.0(5) . . . . ?
C84 N16 C88 C87 64.6(5) . . . . ?
C84 C83 C82 C81 -172.3(8) . . . . ?
C6 C3 C4 C5 -1.7(8) . . . . ?
C13 C10 C11 C12 -1.2(8) . . . . ?
C88 N16 C80 C79 71.7(5) . . . . ?
C88 N16 C92 C91 -177.0(4) . . . . ?
C88 N16 C84 C83 55.9(6) . . . . ?
C88 C87 C86 C85 83.4(6) . . . . ?
C16 N7 C15 S3 91.6(5) . . . . ?
C16 N8 C17 C18 -179.1(5) . . . . ?
C16 N8 C17 C20 -1.1(8) . . . . ?
C19 N9 C21 C20 0.9(8) . . . . ?
C19 C18 C17 N8 177.7(4) . . . . ?
C19 C18 C17 C20 -0.4(7) . . . . ?
C60 N14 C52 C51 -66.0(6) . . . . ?
C60 N14 C56 C55 175.2(6) . . . . ?
C60 N14 C48 C47 -56.9(7) . . . . ?
C60 C59 C58 C57 -73.6(7) . . . . ?
C7 N3 C5 C4 -1.3(9) . . . . ?
C40 N13 C44 C43 54.9(5) . . . . ?
C40 N13 C36 C35 -174.1(5) . . . . ?
C40 N13 C32 C31 70.2(7) . . . . ?
C40 C39 C38 C37 -173.6(5) . . . . ?
C14 N6 C12 C11 0.0(9) . . . . ?
C14 C13 C10 N5 -176.7(5) . . . . ?
C14 C13 C10 C11 0.9(7) . . . . ?
C76 N15 C64 C63 63.3(6) . . . . ?
C76 N15 C72 C71 61.9(6) . . . . ?
C76 N15 C68 C67 -170.3(6) . . . . ?
C76 C75 C74 C73 70.2(11) . . . . ?
C10 N5 C9 N4 -172.9(5) . . . . ?
C10 N5 C9 O8 8.0(11) . . . . ?
C10 C13 C14 N6 -0.2(8) . . . . ?
C10 C11 C12 N6 0.8(9) . . . . ?
C52 N14 C60 C59 -177.5(4) . . . . ?
C52 N14 C56 C55 54.0(8) . . . . ?
C52 N14 C48 C47 63.9(7) . . . . ?
C52 C51 C50 C49 -176.8(7) . . . . ?
C64 N15 C76 C75 172.7(5) . . . . ?
C64 N15 C72 C71 -59.2(6) . . . . ?
C64 N15 C68 C67 -50.3(8) . . . . ?
C64 C63 C62 C61 78.9(9) . . . . ?
C72 N15 C76 C75 51.8(6) . . . . ?
C72 N15 C64 C63 -172.5(5) . . . . ?
C72 N15 C68 C67 67.3(8) . . . . ?
C72 C71 C70 C69 -57.8(8) . . . . ?
C25 C24 C27 C28 -1.6(8) . . . . ?
C21 N9 C19 C18 -0.1(7) . . . . ?
C27 C24 C25 C26 -1.0(8) . . . . ?
C4 C3 C6 C7 0.1(7) . . . . ?
C36 N13 C44 C43 175.8(4) . . . . ?
C36 N13 C40 C39 -61.2(6) . . . . ?
C36 N13 C32 C31 -49.9(8) . . . . ?
C15 N7 C16 O12 13.4(8) . . . . ?
C15 N7 C16 N8 -167.1(5) . . . . ?
O6 S2 C8 N4 179.1(4) . . . . ?
C12 N6 C14 C13 -0.3(8) . . . . ?
C26 N12 C28 C27 -2.7(10) . . . . ?
C5 N3 C7 C6 -0.4(8) . . . . ?
C32 N13 C44 C43 -64.7(5) . . . . ?
C32 N13 C40 C39 178.4(4) . . . . ?
C32 N13 C36 C35 -54.7(7) . . . . ?
C32 C31 C30 C29 97.8(10) . . . . ?
C9 N5 C10 C13 -175.6(5) . . . . ?
C9 N5 C10 C11 7.0(9) . . . . ?
C9 N4 C8 S2 -93.8(6) . . . . ?
C56 N14 C60 C59 60.1(6) . . . . ?
C56 N14 C52 C51 54.0(6) . . . . ?
C56 N14 C48 C47 -174.8(6) . . . . ?
C68 N15 C76 C75 -65.1(6) . . . . ?
C68 N15 C64 C63 -56.7(7) . . . . ?
C68 N15 C72 C71 -179.3(5) . . . . ?
C68 C67 C66 C65 179.9(8) . . . . ?
C33 C34 C35 C36 -170.5(6) . . . . ?
C28 N12 C26 C25 -0.2(10) . . . . ?
C53 C54 C55 C56 179.5(9) . . . . ?
C8 N4 C9 N5 169.3(6) . . . . ?
C8 N4 C9 O8 -11.6(11) . . . . ?
C45 C46 C47 C46A -5.6(17) . . . . ?
C45 C46 C47 C48 -167.8(9) . . . . ?
C45A C46A C47 C46 11.3(12) . . . . ?
C45A C46A C47 C48 37(3) . . . . ?
C48 N14 C60 C59 -57.8(7) . . . . ?
C48 N14 C52 C51 172.5(6) . . . . ?
C48 N14 C56 C55 -64.8(8) . . . . ?

_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 1.369
_oxdiff_exptl_absorpt_empirical_full_min 0.779
