# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_kaj19_s1741_2
_database_code_depnum_ccdc_archive 'CCDC 1954830'
loop_
_audit_author_name
_audit_author_address
'William Lewis'
;University of Sydney
Australia
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_sydney_internal_submission_code kaj19_s1741_2
_sydney_internal_submission_date 2019-02-15
_sydney_internal_submission_number s1741
_sydney_internal_client_code     SNB
_sydney_internal_client_email    stuart.berry@sydney.edu.au
_sydney_internal_client_name     'Stuart Berry'
_sydney_internal_supervisor_code kaj
_sydney_internal_supervisor_name 'Kate Jolliffe'
_sydney_internal_collection_date 2019-02-25
_sydney_internal_collection_user wlew0588
_sydney_internal_process_date    2019-03-06
_sydney_internal_process_user    wlew0588
_sydney_internal_solution_date   2019-03-11
_sydney_internal_solution_user   wlew0588
_sydney_internal_refine_date     2019-03-11
_sydney_internal_refine_user     wlew0588
_sydney_internal_check_and_archive_date 2019-03-11
_sydney_internal_check_user      wlew0588
_refine_special_details          ?
_vrf_PLAT340_kaj19_s1741_2       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01039 Ang.  
RESPONSE: The crystal experienced icing towards the end of the data collection, 
which has compromised the data quality slightly, and affected the precision of the 
C-C bonds. This has no impact on the overall nature of the structure.
;
_audit_creation_date             2019-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H70 N10 S4, C6 H8 O4, 2(C16 H36 N)'
_chemical_formula_sum            'C98 H150 N12 O4 S4'
_chemical_formula_weight         1688.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         C98H150N12O4S4
_chemical_oxdiff_usercomment     'SB-1-100 plus TBA(2) Adipate'
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                   14.5133(7)
_cell_length_b                   16.3538(7)
_cell_length_c                   22.1946(8)
_cell_angle_alpha                87.790(3)
_cell_angle_beta                 79.140(4)
_cell_angle_gamma                67.556(5)
_cell_volume                     4778.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11066
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.4050
_cell_measurement_theta_min      3.6050
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1836
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0221
0 0 -1 0.0221
-3 -5 -3 0.0332
-1 -5 2 0.0257
3 1 5 0.0456
2 5 -1 0.0328
-2 2 -5 0.0457
2 4 -5 0.0197
-3 -3 5 0.0360
5 2 -5 0.0283
0 -2 5 0.0141
-4 5 5 0.0462

_exptl_crystal_recrystallization_method 'crystallised from DMSO'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.044
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
0.0011 0.0091 0.9915 0.0203 -0.0569 -0.0356
-0.0011 -0.0091 -0.9915 -0.0203 0.0569 0.0356
-2.9385 -4.9508 -3.0347 -0.4606 0.1582 -0.1724
-0.9503 -4.9132 1.9540 -0.2158 0.0324 -0.4395
2.9719 1.0207 5.0069 0.3535 -0.0915 -0.2290
1.9427 4.9183 -0.9469 0.3078 -0.0099 0.3594
-2.0038 1.9366 -4.9833 -0.1711 0.0356 0.4321
1.9461 3.8946 -4.9154 0.1899 0.2628 0.4194
-2.9452 -2.9034 4.9024 -0.2247 -0.3873 -0.2924
4.9357 1.9082 -4.8738 0.3314 0.5912 0.1210
0.0211 -1.9285 4.9520 0.0275 -0.1943 -0.3432
-3.9988 4.9974 4.9082 -0.0013 -0.8276 0.4122

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.1185
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37622
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.511
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.2930
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  46.00   1.00   30.00    --  -38.00  77.00  60.00  120
  2  ω    -71.00  40.00   1.00   30.00    --  -38.00  57.00 -90.00  111
  3  ω   -130.00  54.00   1.00   30.00    --  -38.00   0.00 240.00  184
  4  ω     55.00 129.00   1.00   30.00    --   38.00-178.00  60.00   74
  5  ω     55.00 129.00   1.00   30.00    --   38.00-178.00-120.00   74
  6  ω     26.00  91.00   1.00  120.00    --  107.26 -30.00  30.00   65
  7  ω     26.00  91.00   1.00  120.00    --  107.26 -30.00 150.00   65
  8  ω     21.00 110.00   1.00  120.00    --  107.26 -95.00 -30.00   89
  9  ω     26.00  91.00   1.00  120.00    --  107.26 -30.00  90.00   65
 10  ω     26.00 112.00   1.00  120.00    --  107.26-111.00-180.00   86
 11  ω    100.00 178.00   1.00  120.00    --  107.26 111.00-180.00   78
 12  ω     26.00 112.00   1.00  120.00    --  107.26-111.00 -90.00   86
 13  φ     10.00 117.00   1.00  120.00  40.00 107.26   0.00    --   107
 14  ω     29.00  98.00   1.00  120.00    --  107.26 -45.00 -60.00   69
 15  ω     26.00 112.00   1.00  120.00    --  107.26-111.00  30.00   86
 16  ω     29.00 140.00   1.00  120.00    --  107.26 -61.00-120.00  111
 17  ω     76.00 178.00   1.00  120.00    --  107.26  45.00-150.00  102
 18  ω     26.00  91.00   1.00  120.00    --  107.26 -30.00-150.00   65
 19  ω     26.00 112.00   1.00  120.00    --  107.26-111.00 120.00   86
 20  ω     23.00 143.00   1.00  120.00    --  107.26 -77.00 120.00  120
 21  ω    100.00 178.00   1.00  120.00    --  107.26  80.00  -9.00   78
 22  ω   -122.00  -2.00   1.00   30.00    --  -38.00 -77.00  60.00  120
 23  ω   -122.00 -94.00   1.00   30.00    --  -38.00 -77.00 -90.00   28
 24  ω   -116.00  -5.00   1.00   30.00    --  -38.00 -57.00 150.00  111
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova-Duo, Atlas'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0722395000
_diffrn_orient_matrix_UB_12      0.0378993000
_diffrn_orient_matrix_UB_13      0.0200054000
_diffrn_orient_matrix_UB_21      0.0807839000
_diffrn_orient_matrix_UB_22      -0.0449117000
_diffrn_orient_matrix_UB_23      -0.0570745000
_diffrn_orient_matrix_UB_31      -0.0439193000
_diffrn_orient_matrix_UB_32      0.0833596000
_diffrn_orient_matrix_UB_33      -0.0366650000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8214
_reflns_number_total             16684
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         16684
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.139
_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)+(0.1606P)²+4.8512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.3401
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1 = N2-H2 = N3-H3 = N4-H4 = N5-H5 = N6-H6 = N7-H7 = N8-H8 = N9-H9 = N10-H10
 0.88 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C22(H22A,H22B), C37(H37A,H37B), C44(H44A,H44B), C62(H62A,
 H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,H67B),
 C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B),
  C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B), C80(H80A,
 H80B), C81(H81A,H81B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B),
 C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B), C92(H92A,H92B),
  C93(H93A,H93B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5A), C7(H7A), C10(H10A), C12(H12), C17(H17), C18(H18), C20(H20), C21(H21),
  C27(H27), C29(H29), C32(H32), C34(H34), C39(H39), C40(H40), C42(H42), C43(H43)
3.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C70(H70A,H70B,H70C), C74(H74A,H74B,H74C), C78(H78A,H78B,
 H78C), C82(H82A,H82B,H82C), C86(H86A,H86B,H86C), C90(H90A,H90B,H90C), C94(H94A,
 H94B,H94C), C98(H98A,H98B,H98C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.27371(12) 0.65697(13) 0.84921(8) 0.0452(4) Uani 1 1 d . . . . .
S2 S -0.26613(17) 0.51252(19) 0.62616(9) 0.0685(7) Uani 1 1 d . . . . .
S3 S 0.02023(13) 0.91793(13) 0.25253(9) 0.0493(5) Uani 1 1 d . . . . .
S4 S 0.40414(15) 1.05024(13) 0.40444(8) 0.0494(5) Uani 1 1 d . . . . .
N1 N 0.2255(4) 0.7172(4) 0.7429(2) 0.0389(13) Uani 1 1 d D . . . .
H1 H 0.204(5) 0.710(5) 0.710(2) 0.047 Uiso 1 1 d DR . . . .
N2 N 0.1258(4) 0.6482(4) 0.7935(2) 0.0333(11) Uani 1 1 d D . . . .
H2 H 0.104(5) 0.649(5) 0.7594(18) 0.040 Uiso 1 1 d DR . . . .
N3 N -0.0324(4) 0.5844(4) 0.7747(2) 0.0372(12) Uani 1 1 d D . . . .
H3 H 0.010(4) 0.576(5) 0.7392(17) 0.045 Uiso 1 1 d DR . . . .
N4 N -0.1306(4) 0.5436(4) 0.6821(2) 0.0395(13) Uani 1 1 d D . . . .
H4 H -0.075(3) 0.554(5) 0.671(3) 0.047 Uiso 1 1 d DR . . . .
N5 N -0.1252(4) 0.5759(4) 0.5827(2) 0.0409(13) Uani 1 1 d D . . . .
H5 H -0.080(4) 0.598(4) 0.588(3) 0.049 Uiso 1 1 d DR . . . .
N6 N 0.0761(4) 0.7986(5) 0.3377(3) 0.0465(14) Uani 1 1 d D . . . .
H6 H 0.134(3) 0.760(4) 0.345(4) 0.056 Uiso 1 1 d DR . . . .
N7 N 0.1930(4) 0.7783(4) 0.2502(2) 0.0405(13) Uani 1 1 d D . . . .
H7 H 0.229(5) 0.733(3) 0.270(3) 0.049 Uiso 1 1 d DR . . . .
N8 N 0.3522(4) 0.8381(4) 0.2680(2) 0.0363(12) Uani 1 1 d D . . . .
H8 H 0.322(5) 0.827(5) 0.3037(17) 0.044 Uiso 1 1 d DR . . . .
N9 N 0.4386(4) 0.8861(4) 0.3633(2) 0.0355(12) Uani 1 1 d D . . . .
H9 H 0.422(5) 0.840(3) 0.372(3) 0.043 Uiso 1 1 d DR . . . .
N10 N 0.3769(4) 0.9153(4) 0.4642(2) 0.0388(12) Uani 1 1 d D . . . .
H10 H 0.368(5) 0.865(3) 0.469(3) 0.047 Uiso 1 1 d DR . . . .
C1 C 0.2044(5) 0.6763(5) 0.7935(3) 0.0360(15) Uani 1 1 d . . . . .
C2 C 0.0592(4) 0.6335(4) 0.8448(3) 0.0330(13) Uani 1 1 d . . . . .
C3 C -0.0147(4) 0.6033(4) 0.8304(3) 0.0296(13) Uani 1 1 d . . . . .
C4 C -0.0890(4) 0.5962(4) 0.8777(3) 0.0316(13) Uani 1 1 d . . . . .
C5 C -0.0917(4) 0.6149(4) 0.9390(3) 0.0339(14) Uani 1 1 d . . . . .
H5A H -0.141735 0.607565 0.970597 0.041 Uiso 1 1 calc R . . . .
C6 C -0.0198(4) 0.6443(4) 0.9530(3) 0.0317(13) Uani 1 1 d . . . . .
C7 C 0.0549(4) 0.6525(4) 0.9043(3) 0.0354(14) Uani 1 1 d . . . . .
H7A H 0.104173 0.672198 0.913984 0.042 Uiso 1 1 calc R . . . .
C8 C -0.1194(4) 0.5631(4) 0.7861(3) 0.0335(13) Uani 1 1 d . . . . .
C9 C -0.1681(5) 0.5407(5) 0.7445(3) 0.0382(15) Uani 1 1 d . . . . .
C10 C -0.2529(4) 0.5212(4) 0.7697(3) 0.0355(14) Uani 1 1 d . . . . .
H10A H -0.286701 0.504045 0.742930 0.043 Uiso 1 1 calc R . . . .
C11 C -0.2896(4) 0.5261(4) 0.8330(3) 0.0372(14) Uani 1 1 d . . . . .
C12 C -0.2417(4) 0.5509(5) 0.8725(3) 0.0388(15) Uani 1 1 d . . . . .
H12 H -0.267623 0.556268 0.915452 0.047 Uiso 1 1 calc R . . . .
C13 C -0.1548(5) 0.5682(5) 0.8494(3) 0.0349(14) Uani 1 1 d . . . . .
C14 C -0.1714(5) 0.5447(5) 0.6311(3) 0.0459(17) Uani 1 1 d . . . . .
C15 C -0.1463(6) 0.5788(5) 0.5204(3) 0.0491(18) Uani 1 1 d . . . . .
H15A H -0.220046 0.595814 0.522369 0.059 Uiso 1 1 calc R . . . .
H15B H -0.110432 0.519491 0.499798 0.059 Uiso 1 1 calc R . . . .
C16 C -0.1118(5) 0.6447(5) 0.4841(3) 0.0404(15) Uani 1 1 d . . . . .
C17 C -0.1374(5) 0.7297(5) 0.5089(3) 0.0441(16) Uani 1 1 d . . . . .
H17 H -0.177400 0.746260 0.548862 0.053 Uiso 1 1 calc R . . . .
C18 C -0.1047(5) 0.7893(5) 0.4754(3) 0.0441(16) Uani 1 1 d . . . . .
H18 H -0.120205 0.845757 0.493624 0.053 Uiso 1 1 calc R . . . .
C19 C -0.0495(5) 0.7696(5) 0.4155(3) 0.0422(16) Uani 1 1 d . . . . .
C20 C -0.0260(5) 0.6857(5) 0.3910(3) 0.0471(17) Uani 1 1 d . . . . .
H20 H 0.012455 0.669661 0.350560 0.056 Uiso 1 1 calc R . . . .
C21 C -0.0580(5) 0.6247(5) 0.4247(3) 0.0439(16) Uani 1 1 d . . . . .
H21 H -0.042555 0.568256 0.406532 0.053 Uiso 1 1 calc R . . . .
C22 C -0.0195(5) 0.8368(5) 0.3791(3) 0.0462(16) Uani 1 1 d . . . . .
H22A H -0.072704 0.869508 0.355196 0.055 Uiso 1 1 calc R . . . .
H22B H -0.015293 0.879820 0.407533 0.055 Uiso 1 1 calc R . . . .
C23 C 0.0996(5) 0.8282(5) 0.2827(3) 0.0412(16) Uani 1 1 d . . . . .
C24 C 0.2500(5) 0.8066(5) 0.2000(3) 0.0368(14) Uani 1 1 d . . . . .
C25 C 0.3264(4) 0.8325(4) 0.2121(3) 0.0328(13) Uani 1 1 d . . . . .
C26 C 0.3878(4) 0.8589(4) 0.1650(3) 0.0349(14) Uani 1 1 d . . . . .
C27 C 0.3703(5) 0.8603(4) 0.1050(3) 0.0350(14) Uani 1 1 d . . . . .
H27 H 0.410632 0.878472 0.072710 0.042 Uiso 1 1 calc R . . . .
C28 C 0.2943(5) 0.8352(5) 0.0923(3) 0.0381(15) Uani 1 1 d . . . . .
C29 C 0.2338(5) 0.8099(5) 0.1409(3) 0.0420(16) Uani 1 1 d . . . . .
H29 H 0.180458 0.794767 0.132382 0.050 Uiso 1 1 calc R . . . .
C30 C 0.4289(4) 0.8719(4) 0.2580(3) 0.0351(14) Uani 1 1 d . . . . .
C31 C 0.4709(4) 0.8981(4) 0.3007(3) 0.0353(14) Uani 1 1 d . . . . .
C32 C 0.5463(4) 0.9306(4) 0.2785(3) 0.0363(14) Uani 1 1 d . . . . .
H32 H 0.576938 0.948412 0.307074 0.044 Uiso 1 1 calc R . . . .
C33 C 0.5784(5) 0.9378(4) 0.2161(3) 0.0363(14) Uani 1 1 d . . . . .
C34 C 0.5310(5) 0.9174(4) 0.1744(3) 0.0349(14) Uani 1 1 d . . . . .
H34 H 0.549104 0.926095 0.131924 0.042 Uiso 1 1 calc R . . . .
C35 C 0.4549(4) 0.8831(4) 0.1951(3) 0.0311(13) Uani 1 1 d . . . . .
C36 C 0.4071(5) 0.9476(5) 0.4099(3) 0.0406(16) Uani 1 1 d . . . . .
C37 C 0.3405(6) 0.9666(5) 0.5229(3) 0.0490(17) Uani 1 1 d . . . . .
H37A H 0.274330 1.015502 0.522112 0.059 Uiso 1 1 calc R . . . .
H37B H 0.389456 0.992705 0.529145 0.059 Uiso 1 1 calc R . . . .
C38 C 0.3289(5) 0.9067(5) 0.5749(3) 0.0441(16) Uani 1 1 d . . . . .
C39 C 0.2360(5) 0.9262(5) 0.6143(3) 0.0438(16) Uani 1 1 d . . . . .
H39 H 0.178360 0.975077 0.606458 0.053 Uiso 1 1 calc R . . . .
C40 C 0.2261(5) 0.8759(5) 0.6647(3) 0.0478(18) Uani 1 1 d . . . . .
H40 H 0.161983 0.890618 0.691193 0.057 Uiso 1 1 calc R . . . .
C41 C 0.3092(5) 0.8038(5) 0.6768(3) 0.0417(16) Uani 1 1 d . . . . .
C42 C 0.4011(5) 0.7814(5) 0.6359(3) 0.0441(16) Uani 1 1 d . . . . .
H42 H 0.457623 0.730073 0.641951 0.053 Uiso 1 1 calc R . . . .
C43 C 0.4102(5) 0.8338(5) 0.5865(3) 0.0426(16) Uani 1 1 d . . . . .
H43 H 0.474171 0.819141 0.559887 0.051 Uiso 1 1 calc R . . . .
C44 C 0.3047(6) 0.7530(5) 0.7346(3) 0.0478(18) Uani 1 1 d . . . . .
H44A H 0.371122 0.703679 0.733429 0.057 Uiso 1 1 calc R . . . .
H44B H 0.292629 0.792610 0.770297 0.057 Uiso 1 1 calc R . . . .
C45 C -0.0192(5) 0.6705(5) 1.0179(3) 0.0378(15) Uani 1 1 d . . . . .
C46 C -0.0440(5) 0.7707(5) 1.0212(3) 0.0410(16) Uani 1 1 d . . . . .
H46A H 0.006525 0.784619 0.991377 0.062 Uiso 1 1 calc GR . . . .
H46B H -0.042558 0.788300 1.062614 0.062 Uiso 1 1 calc GR . . . .
H46C H -0.111621 0.802861 1.011717 0.062 Uiso 1 1 calc GR . . . .
C47 C 0.0867(5) 0.6192(5) 1.0348(3) 0.0398(15) Uani 1 1 d . . . . .
H47A H 0.099975 0.555766 1.035734 0.060 Uiso 1 1 calc GR . . . .
H47B H 0.087806 0.640231 1.075346 0.060 Uiso 1 1 calc GR . . . .
H47C H 0.139079 0.629184 1.004127 0.060 Uiso 1 1 calc GR . . . .
C48 C -0.0984(5) 0.6499(5) 1.0659(3) 0.0416(16) Uani 1 1 d . . . . .
H48A H -0.166142 0.681233 1.056223 0.062 Uiso 1 1 calc GR . . . .
H48B H -0.097085 0.669346 1.106806 0.062 Uiso 1 1 calc GR . . . .
H48C H -0.082453 0.586020 1.065102 0.062 Uiso 1 1 calc GR . . . .
C49 C -0.3853(5) 0.5059(5) 0.8584(3) 0.0428(16) Uani 1 1 d . . . . .
C50 C -0.4665(5) 0.5878(6) 0.8926(4) 0.062(2) Uani 1 1 d . . . . .
H50A H -0.440001 0.606124 0.924859 0.092 Uiso 1 1 calc GR . . . .
H50B H -0.525884 0.574561 0.911062 0.092 Uiso 1 1 calc GR . . . .
H50C H -0.486179 0.635682 0.863840 0.092 Uiso 1 1 calc GR . . . .
C51 C -0.3609(7) 0.4330(7) 0.9051(4) 0.074(3) Uani 1 1 d . . . . .
H51A H -0.306040 0.379419 0.885279 0.111 Uiso 1 1 calc GR . . . .
H51B H -0.421486 0.419952 0.920721 0.111 Uiso 1 1 calc GR . . . .
H51C H -0.339615 0.452846 0.939300 0.111 Uiso 1 1 calc GR . . . .
C52 C -0.4281(6) 0.4788(7) 0.8092(4) 0.069(3) Uani 1 1 d . . . . .
H52A H -0.448475 0.527230 0.780893 0.103 Uiso 1 1 calc GR . . . .
H52B H -0.487276 0.465659 0.828176 0.103 Uiso 1 1 calc GR . . . .
H52C H -0.376248 0.426034 0.786440 0.103 Uiso 1 1 calc GR . . . .
C53 C 0.2771(6) 0.8383(6) 0.0254(3) 0.0493(18) Uani 1 1 d . . . . .
C54 C 0.1900(6) 0.8111(6) 0.0195(3) 0.057(2) Uani 1 1 d . . . . .
H54A H 0.204823 0.750443 0.033143 0.086 Uiso 1 1 calc GR . . . .
H54B H 0.181834 0.814004 -0.023435 0.086 Uiso 1 1 calc GR . . . .
H54C H 0.127291 0.851298 0.045092 0.086 Uiso 1 1 calc GR . . . .
C55 C 0.3737(5) 0.7751(6) -0.0144(3) 0.061(2) Uani 1 1 d . . . . .
H55A H 0.429706 0.794041 -0.012816 0.091 Uiso 1 1 calc GR . . . .
H55B H 0.363805 0.775482 -0.056894 0.091 Uiso 1 1 calc GR . . . .
H55C H 0.389932 0.715179 0.000887 0.091 Uiso 1 1 calc GR . . . .
C56 C 0.2531(7) 0.9320(6) 0.0023(4) 0.061(2) Uani 1 1 d . . . . .
H56A H 0.191489 0.972962 0.028377 0.091 Uiso 1 1 calc GR . . . .
H56B H 0.242369 0.933443 -0.040096 0.091 Uiso 1 1 calc GR . . . .
H56C H 0.309931 0.949750 0.003793 0.091 Uiso 1 1 calc GR . . . .
C57 C 0.6646(5) 0.9714(5) 0.1937(3) 0.0451(17) Uani 1 1 d . . . . .
C58 C 0.7224(7) 0.9729(8) 0.2440(4) 0.078(3) Uani 1 1 d . . . . .
H58A H 0.675110 1.010342 0.278866 0.118 Uiso 1 1 calc GR . . . .
H58B H 0.774323 0.996860 0.227992 0.118 Uiso 1 1 calc GR . . . .
H58C H 0.754975 0.912604 0.257421 0.118 Uiso 1 1 calc GR . . . .
C59 C 0.6211(6) 1.0644(6) 0.1701(5) 0.072(3) Uani 1 1 d . . . . .
H59A H 0.585830 1.063739 0.136691 0.108 Uiso 1 1 calc GR . . . .
H59B H 0.676271 1.084785 0.154927 0.108 Uiso 1 1 calc GR . . . .
H59C H 0.573085 1.104522 0.203570 0.108 Uiso 1 1 calc GR . . . .
C60 C 0.7418(5) 0.9104(6) 0.1410(4) 0.056(2) Uani 1 1 d . . . . .
H60A H 0.769642 0.849945 0.155299 0.084 Uiso 1 1 calc GR . . . .
H60B H 0.796911 0.931460 0.127533 0.084 Uiso 1 1 calc GR . . . .
H60C H 0.708018 0.910919 0.106628 0.084 Uiso 1 1 calc GR . . . .
O1 O 0.0828(3) 0.6865(3) 0.6780(2) 0.0461(12) Uani 1 1 d . . . . .
O2 O 0.0418(4) 0.5853(3) 0.6393(2) 0.0490(12) Uani 1 1 d . . . . .
O3 O 0.2797(4) 0.7437(4) 0.3606(2) 0.0547(13) Uani 1 1 d . . . . .
O4 O 0.3986(3) 0.7438(3) 0.4108(2) 0.0459(11) Uani 1 1 d . . . . .
C61 C 0.0787(4) 0.6448(4) 0.6330(3) 0.0335(14) Uani 1 1 d . . . . .
C62 C 0.1168(5) 0.6658(5) 0.5694(3) 0.0451(17) Uani 1 1 d . . . . .
H62A H 0.061173 0.682349 0.545826 0.054 Uiso 1 1 calc R . . . .
H62B H 0.172199 0.611779 0.549187 0.054 Uiso 1 1 calc R . . . .
C63 C 0.1557(6) 0.7393(6) 0.5662(3) 0.0532(19) Uani 1 1 d . . . . .
H63A H 0.214243 0.721117 0.587424 0.064 Uiso 1 1 calc R . . . .
H63B H 0.101779 0.792226 0.588759 0.064 Uiso 1 1 calc R . . . .
C64 C 0.1886(6) 0.7650(5) 0.5009(3) 0.0510(18) Uani 1 1 d . . . . .
H64A H 0.129641 0.784583 0.479894 0.061 Uiso 1 1 calc R . . . .
H64B H 0.209071 0.815775 0.503327 0.061 Uiso 1 1 calc R . . . .
C65 C 0.2760(5) 0.6902(5) 0.4623(3) 0.0421(16) Uani 1 1 d . . . . .
H65A H 0.328444 0.659016 0.487012 0.051 Uiso 1 1 calc R . . . .
H65B H 0.251013 0.646983 0.448463 0.051 Uiso 1 1 calc R . . . .
C66 C 0.3204(5) 0.7291(5) 0.4080(3) 0.0443(16) Uani 1 1 d . . . . .
N11 N -0.1817(4) 0.8713(4) 0.7787(2) 0.0402(13) Uani 1 1 d . . . . .
C67 C -0.2704(5) 0.9035(5) 0.8320(3) 0.0421(16) Uani 1 1 d . . . . .
H67A H -0.272770 0.959339 0.849390 0.050 Uiso 1 1 calc R . . . .
H67B H -0.333820 0.917463 0.816116 0.050 Uiso 1 1 calc R . . . .
C68 C -0.2684(5) 0.8397(5) 0.8833(3) 0.0458(17) Uani 1 1 d . . . . .
H68A H -0.205395 0.824873 0.899848 0.055 Uiso 1 1 calc R . . . .
H68B H -0.268916 0.784303 0.867209 0.055 Uiso 1 1 calc R . . . .
C69 C -0.3610(6) 0.8811(6) 0.9348(3) 0.057(2) Uani 1 1 d . . . . .
H69A H -0.361845 0.937806 0.949613 0.069 Uiso 1 1 calc R . . . .
H69B H -0.423843 0.894010 0.918460 0.069 Uiso 1 1 calc R . . . .
C70 C -0.3590(6) 0.8193(6) 0.9886(3) 0.061(2) Uani 1 1 d . . . . .
H70A H -0.418080 0.848105 1.021067 0.092 Uiso 1 1 calc GR . . . .
H70B H -0.296701 0.806219 1.004729 0.092 Uiso 1 1 calc GR . . . .
H70C H -0.361049 0.764131 0.974436 0.092 Uiso 1 1 calc GR . . . .
C71 C -0.0824(4) 0.8491(5) 0.8017(3) 0.0399(15) Uani 1 1 d . . . . .
H71A H -0.068895 0.793699 0.824355 0.048 Uiso 1 1 calc R . . . .
H71B H -0.026826 0.837210 0.765503 0.048 Uiso 1 1 calc R . . . .
C72 C -0.0778(5) 0.9187(5) 0.8427(3) 0.0431(16) Uani 1 1 d . . . . .
H72A H -0.120896 0.921320 0.883436 0.052 Uiso 1 1 calc R . . . .
H72B H -0.104050 0.977476 0.824501 0.052 Uiso 1 1 calc R . . . .
C73 C 0.0320(5) 0.8960(5) 0.8500(3) 0.0493(18) Uani 1 1 d . . . . .
H73A H 0.058637 0.835784 0.866028 0.059 Uiso 1 1 calc R . . . .
H73B H 0.073893 0.895416 0.809145 0.059 Uiso 1 1 calc R . . . .
C74 C 0.0425(6) 0.9606(6) 0.8927(4) 0.062(2) Uani 1 1 d . . . . .
H74A H 0.003311 0.959828 0.933690 0.093 Uiso 1 1 calc GR . . . .
H74B H 0.016773 1.020305 0.876948 0.093 Uiso 1 1 calc GR . . . .
H74C H 0.114149 0.943369 0.895126 0.093 Uiso 1 1 calc GR . . . .
C75 C -0.1957(5) 0.9437(5) 0.7325(3) 0.0417(15) Uani 1 1 d . . . . .
H75A H -0.264320 0.960896 0.722775 0.050 Uiso 1 1 calc R . . . .
H75B H -0.193729 0.996017 0.752359 0.050 Uiso 1 1 calc R . . . .
C76 C -0.1199(5) 0.9221(5) 0.6728(3) 0.0427(15) Uani 1 1 d . . . . .
H76A H -0.118642 0.868622 0.652685 0.051 Uiso 1 1 calc R . . . .
H76B H -0.051170 0.909625 0.681043 0.051 Uiso 1 1 calc R . . . .
C77 C -0.1483(5) 0.9992(5) 0.6305(3) 0.0472(17) Uani 1 1 d . . . . .
H77A H -0.215646 1.009503 0.620789 0.057 Uiso 1 1 calc R . . . .
H77B H -0.153629 1.053328 0.651841 0.057 Uiso 1 1 calc R . . . .
C78 C -0.0711(6) 0.9825(6) 0.5713(3) 0.0545(19) Uani 1 1 d . . . . .
H78A H -0.003961 0.970399 0.580826 0.082 Uiso 1 1 calc GR . . . .
H78B H -0.090277 1.034879 0.546256 0.082 Uiso 1 1 calc GR . . . .
H78C H -0.069180 0.931456 0.548663 0.082 Uiso 1 1 calc GR . . . .
C79 C -0.1743(6) 0.7862(5) 0.7485(3) 0.0509(18) Uani 1 1 d . . . . .
H79A H -0.111277 0.765343 0.717022 0.061 Uiso 1 1 calc R . . . .
H79B H -0.166082 0.740943 0.780185 0.061 Uiso 1 1 calc R . . . .
C80 C -0.2603(6) 0.7888(6) 0.7184(4) 0.059(2) Uani 1 1 d . . . . .
H80A H -0.232062 0.744831 0.683594 0.071 Uiso 1 1 calc R . . . .
H80B H -0.289333 0.847971 0.701225 0.071 Uiso 1 1 calc R . . . .
C81 C -0.3464(6) 0.7703(6) 0.7599(4) 0.065(2) Uani 1 1 d . . . . .
H81A H -0.386888 0.821611 0.788686 0.078 Uiso 1 1 calc R . . . .
H81B H -0.317685 0.717903 0.784371 0.078 Uiso 1 1 calc R . . . .
C82 C -0.4152(7) 0.7535(7) 0.7213(5) 0.078(3) Uani 1 1 d . . . . .
H82A H -0.469831 0.741523 0.748409 0.117 Uiso 1 1 calc GR . . . .
H82B H -0.375097 0.702393 0.693066 0.117 Uiso 1 1 calc GR . . . .
H82C H -0.444463 0.805862 0.697624 0.117 Uiso 1 1 calc GR . . . .
N12 N 0.3154(4) 0.3819(4) 0.7149(2) 0.0353(12) Uani 1 1 d . . . . .
C83 C 0.3672(5) 0.3394(5) 0.7686(3) 0.0404(15) Uani 1 1 d . . . . .
H83A H 0.357745 0.282933 0.776965 0.049 Uiso 1 1 calc R . . . .
H83B H 0.440987 0.325040 0.755924 0.049 Uiso 1 1 calc R . . . .
C84 C 0.3290(5) 0.3960(5) 0.8280(3) 0.0407(15) Uani 1 1 d . . . . .
H84A H 0.256293 0.407575 0.842966 0.049 Uiso 1 1 calc R . . . .
H84B H 0.335942 0.453580 0.820259 0.049 Uiso 1 1 calc R . . . .
C85 C 0.3903(5) 0.3480(5) 0.8768(3) 0.0452(17) Uani 1 1 d . . . . .
H85A H 0.381851 0.291145 0.885243 0.054 Uiso 1 1 calc R . . . .
H85B H 0.463278 0.334764 0.861199 0.054 Uiso 1 1 calc R . . . .
C86 C 0.3560(6) 0.4039(6) 0.9359(3) 0.057(2) Uani 1 1 d . . . . .
H86A H 0.395109 0.371275 0.966628 0.086 Uiso 1 1 calc GR . . . .
H86B H 0.283643 0.417514 0.951191 0.086 Uiso 1 1 calc GR . . . .
H86C H 0.366963 0.459210 0.927928 0.086 Uiso 1 1 calc GR . . . .
C87 C 0.2019(4) 0.4046(4) 0.7322(3) 0.0354(14) Uani 1 1 d . . . . .
H87A H 0.174498 0.447909 0.767419 0.043 Uiso 1 1 calc R . . . .
H87B H 0.170438 0.434342 0.697326 0.043 Uiso 1 1 calc R . . . .
C88 C 0.1688(4) 0.3282(4) 0.7491(3) 0.0363(14) Uani 1 1 d . . . . .
H88A H 0.201251 0.296375 0.783132 0.044 Uiso 1 1 calc R . . . .
H88B H 0.191154 0.286243 0.713404 0.044 Uiso 1 1 calc R . . . .
C89 C 0.0539(4) 0.3611(4) 0.7686(3) 0.0348(14) Uani 1 1 d . . . . .
H89A H 0.032308 0.402057 0.804872 0.042 Uiso 1 1 calc R . . . .
H89B H 0.021985 0.394891 0.734975 0.042 Uiso 1 1 calc R . . . .
C90 C 0.0161(5) 0.2874(5) 0.7842(3) 0.0503(18) Uani 1 1 d . . . . .
H90A H 0.042686 0.256842 0.819838 0.075 Uiso 1 1 calc GR . . . .
H90B H 0.039304 0.245370 0.749104 0.075 Uiso 1 1 calc GR . . . .
H90C H -0.058263 0.312203 0.793937 0.075 Uiso 1 1 calc GR . . . .
C91 C 0.3624(4) 0.3126(4) 0.6614(3) 0.0367(14) Uani 1 1 d . . . . .
H91A H 0.436397 0.298338 0.651321 0.044 Uiso 1 1 calc R . . . .
H91B H 0.352434 0.257676 0.675008 0.044 Uiso 1 1 calc R . . . .
C92 C 0.3183(5) 0.3419(5) 0.6036(3) 0.0404(15) Uani 1 1 d . . . . .
H92A H 0.330942 0.394927 0.588008 0.049 Uiso 1 1 calc R . . . .
H92B H 0.244030 0.357433 0.612980 0.049 Uiso 1 1 calc R . . . .
C93 C 0.3686(5) 0.2658(5) 0.5545(3) 0.0484(18) Uani 1 1 d . . . . .
H93A H 0.347774 0.288188 0.515148 0.058 Uiso 1 1 calc R . . . .
H93B H 0.443215 0.247540 0.548495 0.058 Uiso 1 1 calc R . . . .
C94 C 0.3425(6) 0.1854(5) 0.5702(3) 0.0518(19) Uani 1 1 d . . . . .
H94A H 0.379499 0.152703 0.601887 0.078 Uiso 1 1 calc GR . . . .
H94B H 0.361833 0.146975 0.533402 0.078 Uiso 1 1 calc GR . . . .
H94C H 0.269370 0.204333 0.585633 0.078 Uiso 1 1 calc GR . . . .
C95 C 0.3311(5) 0.4664(5) 0.6978(3) 0.0422(16) Uani 1 1 d . . . . .
H95A H 0.295588 0.510269 0.732344 0.051 Uiso 1 1 calc R . . . .
H95B H 0.298930 0.490237 0.661933 0.051 Uiso 1 1 calc R . . . .
C96 C 0.4418(5) 0.4569(5) 0.6823(4) 0.0501(18) Uani 1 1 d . . . . .
H96A H 0.469548 0.448700 0.720541 0.060 Uiso 1 1 calc R . . . .
H96B H 0.481642 0.403504 0.655264 0.060 Uiso 1 1 calc R . . . .
C97 C 0.4529(6) 0.5368(5) 0.6507(4) 0.0557(19) Uani 1 1 d . . . . .
H97A H 0.399466 0.590923 0.672090 0.067 Uiso 1 1 calc R . . . .
H97B H 0.519485 0.537718 0.654120 0.067 Uiso 1 1 calc R . . . .
C98 C 0.4453(9) 0.5382(7) 0.5848(5) 0.085(3) Uani 1 1 d . . . . .
H98A H 0.375227 0.549301 0.581310 0.128 Uiso 1 1 calc GR . . . .
H98B H 0.490674 0.481000 0.564662 0.128 Uiso 1 1 calc GR . . . .
H98C H 0.464890 0.585280 0.565071 0.128 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
S1 C1 1.685(6) . ?
S2 C14 1.671(7) . ?
S3 C23 1.689(7) . ?
S4 C36 1.663(8) . ?
N1 H1 0.88(2) . ?
N1 C1 1.331(8) . ?
N1 C44 1.456(7) . ?
N2 H2 0.87(2) . ?
N2 C1 1.382(7) . ?
N2 C2 1.424(7) . ?
N3 H3 0.88(2) . ?
N3 C3 1.379(7) . ?
N3 C8 1.410(7) . ?
N4 H4 0.87(2) . ?
N4 C9 1.396(8) . ?
N4 C14 1.369(8) . ?
N5 H5 0.88(2) . ?
N5 C14 1.346(9) . ?
N5 C15 1.468(8) . ?
N6 H6 0.88(2) . ?
N6 C22 1.435(9) . ?
N6 C23 1.329(8) . ?
N7 H7 0.88(2) . ?
N7 C23 1.362(9) . ?
N7 C24 1.430(8) . ?
N8 H8 0.88(2) . ?
N8 C25 1.378(8) . ?
N8 C30 1.401(7) . ?
N9 H9 0.88(2) . ?
N9 C31 1.413(8) . ?
N9 C36 1.357(9) . ?
N10 H10 0.88(2) . ?
N10 C36 1.361(8) . ?
N10 C37 1.473(9) . ?
C2 C3 1.428(8) . ?
C2 C7 1.354(8) . ?
C3 C4 1.392(8) . ?
C4 C5 1.397(8) . ?
C4 C13 1.448(8) . ?
C5 H5A 0.9500 . ?
C5 C6 1.391(8) . ?
C6 C7 1.420(8) . ?
C6 C45 1.521(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.398(8) . ?
C8 C13 1.395(8) . ?
C9 C10 1.399(8) . ?
C10 H10A 0.9500 . ?
C10 C11 1.398(9) . ?
C11 C12 1.375(9) . ?
C11 C49 1.548(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.500(10) . ?
C16 C17 1.400(10) . ?
C16 C21 1.380(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(10) . ?
C19 C20 1.387(10) . ?
C19 C22 1.489(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(10) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.400(8) . ?
C24 C29 1.372(9) . ?
C25 C26 1.407(8) . ?
C26 C27 1.399(8) . ?
C26 C35 1.455(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(8) . ?
C28 C29 1.411(9) . ?
C28 C53 1.548(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(8) . ?
C30 C35 1.401(8) . ?
C31 C32 1.393(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(9) . ?
C33 C34 1.372(8) . ?
C33 C57 1.543(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.416(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.512(9) . ?
C38 C39 1.391(9) . ?
C38 C43 1.377(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(11) . ?
C41 C42 1.390(9) . ?
C41 C44 1.505(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(10) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.538(10) . ?
C45 C47 1.555(9) . ?
C45 C48 1.542(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.514(11) . ?
C49 C51 1.531(11) . ?
C49 C52 1.510(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.519(9) . ?
C53 C55 1.520(11) . ?
C53 C56 1.526(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.523(9) . ?
C57 C59 1.522(11) . ?
C57 C60 1.537(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O1 C61 1.255(7) . ?
O2 C61 1.269(7) . ?
O3 C66 1.273(8) . ?
O4 C66 1.259(8) . ?
C61 C62 1.494(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.504(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.534(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.525(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.494(9) . ?
N11 C67 1.514(8) . ?
N11 C71 1.527(8) . ?
N11 C75 1.515(8) . ?
N11 C79 1.526(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.511(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.536(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.531(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.513(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.531(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.514(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.511(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.516(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.515(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.511(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.527(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.536(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
N12 C83 1.530(8) . ?
N12 C87 1.517(7) . ?
N12 C91 1.539(8) . ?
N12 C95 1.507(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.528(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.532(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.516(10) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.512(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.523(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.508(9) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.521(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.542(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.514(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.526(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.507(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.485(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?

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
C1 N1 H1 118(5) . . ?
C1 N1 C44 122.1(5) . . ?
C44 N1 H1 117(5) . . ?
C1 N2 H2 119(5) . . ?
C1 N2 C2 128.5(5) . . ?
C2 N2 H2 111(5) . . ?
C3 N3 H3 126(5) . . ?
C3 N3 C8 107.9(5) . . ?
C8 N3 H3 125(5) . . ?
C9 N4 H4 119(5) . . ?
C14 N4 H4 108(5) . . ?
C14 N4 C9 131.9(5) . . ?
C14 N5 H5 119(5) . . ?
C14 N5 C15 124.4(5) . . ?
C15 N5 H5 117(5) . . ?
C22 N6 H6 129(5) . . ?
C23 N6 H6 104(5) . . ?
C23 N6 C22 125.2(6) . . ?
C23 N7 H7 115(5) . . ?
C23 N7 C24 126.3(6) . . ?
C24 N7 H7 115(5) . . ?
C25 N8 H8 125(5) . . ?
C25 N8 C30 107.5(5) . . ?
C30 N8 H8 127(5) . . ?
C31 N9 H9 117(5) . . ?
C36 N9 H9 115(5) . . ?
C36 N9 C31 126.5(6) . . ?
C36 N10 H10 126(5) . . ?
C36 N10 C37 123.5(6) . . ?
C37 N10 H10 110(5) . . ?
N1 C1 S1 121.4(4) . . ?
N1 C1 N2 113.8(5) . . ?
N2 C1 S1 124.7(4) . . ?
N2 C2 C3 115.8(5) . . ?
C7 C2 N2 125.7(5) . . ?
C7 C2 C3 118.2(5) . . ?
N3 C3 C2 130.9(5) . . ?
N3 C3 C4 109.8(5) . . ?
C4 C3 C2 119.1(5) . . ?
C3 C4 C5 122.0(5) . . ?
C3 C4 C13 106.7(5) . . ?
C5 C4 C13 131.3(5) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 H5A 120.5 . . ?
C5 C6 C7 118.5(5) . . ?
C5 C6 C45 123.0(5) . . ?
C7 C6 C45 118.5(5) . . ?
C2 C7 C6 123.2(5) . . ?
C2 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
C9 C8 N3 129.4(6) . . ?
C13 C8 N3 108.6(5) . . ?
C13 C8 C9 122.0(5) . . ?
N4 C9 C8 117.4(5) . . ?
N4 C9 C10 126.1(6) . . ?
C8 C9 C10 116.5(6) . . ?
C9 C10 H10A 118.8 . . ?
C11 C10 C9 122.3(5) . . ?
C11 C10 H10A 118.8 . . ?
C10 C11 C49 120.3(5) . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 C49 120.0(6) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(6) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C4 106.9(5) . . ?
C8 C13 C12 119.7(5) . . ?
C12 C13 C4 133.3(6) . . ?
N4 C14 S2 126.7(5) . . ?
N5 C14 S2 122.0(5) . . ?
N5 C14 N4 111.4(5) . . ?
N5 C15 H15A 109.7 . . ?
N5 C15 H15B 109.7 . . ?
N5 C15 C16 110.0(5) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C17 C16 C15 120.7(6) . . ?
C21 C16 C15 121.1(6) . . ?
C21 C16 C17 118.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.1(7) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C22 121.1(6) . . ?
C20 C19 C18 117.3(7) . . ?
C20 C19 C22 121.6(6) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(7) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 121.3(7) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N6 C22 C19 112.9(6) . . ?
N6 C22 H22A 109.0 . . ?
N6 C22 H22B 109.0 . . ?
C19 C22 H22A 109.0 . . ?
C19 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N6 C23 S3 124.0(6) . . ?
N6 C23 N7 114.7(6) . . ?
N7 C23 S3 121.3(5) . . ?
C25 C24 N7 117.9(5) . . ?
C29 C24 N7 123.8(6) . . ?
C29 C24 C25 118.3(6) . . ?
N8 C25 C24 127.9(6) . . ?
N8 C25 C26 110.5(5) . . ?
C24 C25 C26 121.5(5) . . ?
C25 C26 C35 105.6(5) . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 C35 135.6(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.1(6) . . ?
C27 C28 C53 118.8(6) . . ?
C29 C28 C53 122.1(5) . . ?
C24 C29 C28 121.9(6) . . ?
C24 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
N8 C30 C35 109.3(5) . . ?
C31 C30 N8 128.7(6) . . ?
C31 C30 C35 121.9(5) . . ?
C30 C31 N9 118.0(5) . . ?
C30 C31 C32 117.3(6) . . ?
C32 C31 N9 124.6(5) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C57 120.4(5) . . ?
C34 C33 C32 119.6(5) . . ?
C34 C33 C57 120.0(6) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C26 106.9(5) . . ?
C30 C35 C34 119.0(5) . . ?
C34 C35 C26 134.0(6) . . ?
N9 C36 S4 126.4(5) . . ?
N9 C36 N10 111.3(6) . . ?
N10 C36 S4 122.2(5) . . ?
N10 C37 H37A 109.8 . . ?
N10 C37 H37B 109.8 . . ?
N10 C37 C38 109.5(6) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C39 C38 C37 120.5(7) . . ?
C43 C38 C37 121.5(6) . . ?
C43 C38 C39 117.9(6) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(7) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(6) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 118.7(6) . . ?
C40 C41 C44 122.2(6) . . ?
C42 C41 C44 119.0(7) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(7) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 121.7(6) . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
N1 C44 C41 113.2(5) . . ?
N1 C44 H44A 108.9 . . ?
N1 C44 H44B 108.9 . . ?
C41 C44 H44A 108.9 . . ?
C41 C44 H44B 108.9 . . ?
H44A C44 H44B 107.8 . . ?
C6 C45 C46 108.6(5) . . ?
C6 C45 C47 110.3(5) . . ?
C6 C45 C48 112.0(5) . . ?
C46 C45 C47 109.7(5) . . ?
C46 C45 C48 108.6(5) . . ?
C48 C45 C47 107.6(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C11 108.8(6) . . ?
C50 C49 C51 106.9(7) . . ?
C51 C49 C11 109.8(6) . . ?
C52 C49 C11 113.4(6) . . ?
C52 C49 C50 108.4(6) . . ?
C52 C49 C51 109.3(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C28 112.2(6) . . ?
C54 C53 C55 108.7(7) . . ?
C54 C53 C56 108.2(6) . . ?
C55 C53 C28 108.3(6) . . ?
C55 C53 C56 109.4(7) . . ?
C56 C53 C28 109.9(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C33 112.7(6) . . ?
C58 C57 C60 107.2(6) . . ?
C59 C57 C33 109.8(6) . . ?
C59 C57 C58 108.8(7) . . ?
C59 C57 C60 108.5(7) . . ?
C60 C57 C33 109.8(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1 C61 O2 122.3(5) . . ?
O1 C61 C62 119.6(5) . . ?
O2 C61 C62 118.1(5) . . ?
C61 C62 H62A 108.7 . . ?
C61 C62 H62B 108.7 . . ?
C61 C62 C63 114.4(6) . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C62 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
C62 C63 C64 114.5(6) . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C63 C64 H64A 108.8 . . ?
C63 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C65 C64 C63 113.9(6) . . ?
C65 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C64 C65 H65A 110.0 . . ?
C64 C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
C66 C65 C64 108.5(6) . . ?
C66 C65 H65A 110.0 . . ?
C66 C65 H65B 110.0 . . ?
O3 C66 C65 119.1(6) . . ?
O4 C66 O3 122.9(6) . . ?
O4 C66 C65 118.0(6) . . ?
C67 N11 C71 109.9(5) . . ?
C67 N11 C75 108.2(5) . . ?
C67 N11 C79 111.6(5) . . ?
C75 N11 C71 110.9(5) . . ?
C75 N11 C79 110.1(5) . . ?
C79 N11 C71 106.2(5) . . ?
N11 C67 H67A 108.4 . . ?
N11 C67 H67B 108.4 . . ?
H67A C67 H67B 107.5 . . ?
C68 C67 N11 115.5(6) . . ?
C68 C67 H67A 108.4 . . ?
C68 C67 H67B 108.4 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
C67 C68 C69 110.2(6) . . ?
H68A C68 H68B 108.1 . . ?
C69 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 C68 111.4(7) . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N11 C71 H71A 108.2 . . ?
N11 C71 H71B 108.2 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 N11 116.4(5) . . ?
C72 C71 H71A 108.2 . . ?
C72 C71 H71B 108.2 . . ?
C71 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
C71 C72 C73 109.7(6) . . ?
H72A C72 H72B 108.2 . . ?
C73 C72 H72A 109.7 . . ?
C73 C72 H72B 109.7 . . ?
C72 C73 H73A 109.0 . . ?
C72 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 C72 113.0(7) . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N11 C75 H75A 108.1 . . ?
N11 C75 H75B 108.1 . . ?
H75A C75 H75B 107.3 . . ?
C76 C75 N11 116.9(6) . . ?
C76 C75 H75A 108.1 . . ?
C76 C75 H75B 108.1 . . ?
C75 C76 H76A 109.6 . . ?
C75 C76 H76B 109.6 . . ?
C75 C76 C77 110.1(6) . . ?
H76A C76 H76B 108.2 . . ?
C77 C76 H76A 109.6 . . ?
C77 C76 H76B 109.6 . . ?
C76 C77 H77A 109.2 . . ?
C76 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C78 C77 C76 111.9(6) . . ?
C78 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N11 C79 H79A 107.7 . . ?
N11 C79 H79B 107.7 . . ?
H79A C79 H79B 107.1 . . ?
C80 C79 N11 118.5(7) . . ?
C80 C79 H79A 107.7 . . ?
C80 C79 H79B 107.7 . . ?
C79 C80 H80A 108.3 . . ?
C79 C80 H80B 108.3 . . ?
C79 C80 C81 115.8(7) . . ?
H80A C80 H80B 107.4 . . ?
C81 C80 H80A 108.3 . . ?
C81 C80 H80B 108.3 . . ?
C80 C81 H81A 109.6 . . ?
C80 C81 H81B 109.6 . . ?
C80 C81 C82 110.3(8) . . ?
H81A C81 H81B 108.1 . . ?
C82 C81 H81A 109.6 . . ?
C82 C81 H81B 109.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 N12 C91 106.1(5) . . ?
C87 N12 C83 110.2(5) . . ?
C87 N12 C91 110.2(4) . . ?
C95 N12 C83 111.2(5) . . ?
C95 N12 C87 107.7(5) . . ?
C95 N12 C91 111.4(5) . . ?
N12 C83 H83A 108.5 . . ?
N12 C83 H83B 108.5 . . ?
H83A C83 H83B 107.5 . . ?
C84 C83 N12 115.2(6) . . ?
C84 C83 H83A 108.5 . . ?
C84 C83 H83B 108.5 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
C83 C84 C85 109.9(6) . . ?
H84A C84 H84B 108.2 . . ?
C85 C84 H84A 109.7 . . ?
C85 C84 H84B 109.7 . . ?
C84 C85 H85A 109.4 . . ?
C84 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C86 C85 C84 111.0(6) . . ?
C86 C85 H85A 109.4 . . ?
C86 C85 H85B 109.4 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N12 C87 H87A 108.2 . . ?
N12 C87 H87B 108.2 . . ?
H87A C87 H87B 107.3 . . ?
C88 C87 N12 116.5(5) . . ?
C88 C87 H87A 108.2 . . ?
C88 C87 H87B 108.2 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 C89 110.9(5) . . ?
H88A C88 H88B 108.1 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C88 C89 H89A 108.9 . . ?
C88 C89 H89B 108.9 . . ?
H89A C89 H89B 107.8 . . ?
C90 C89 C88 113.2(5) . . ?
C90 C89 H89A 108.9 . . ?
C90 C89 H89B 108.9 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N12 C91 H91A 108.7 . . ?
N12 C91 H91B 108.7 . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 N12 114.1(5) . . ?
C92 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
C91 C92 C93 109.1(6) . . ?
H92A C92 H92B 108.3 . . ?
C93 C92 H92A 109.9 . . ?
C93 C92 H92B 109.9 . . ?
C92 C93 H93A 108.7 . . ?
C92 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
C94 C93 C92 114.2(6) . . ?
C94 C93 H93A 108.7 . . ?
C94 C93 H93B 108.7 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N12 C95 H95A 108.5 . . ?
N12 C95 H95B 108.5 . . ?
N12 C95 C96 114.9(6) . . ?
H95A C95 H95B 107.5 . . ?
C96 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
C95 C96 H96A 109.3 . . ?
C95 C96 H96B 109.3 . . ?
H96A C96 H96B 107.9 . . ?
C97 C96 C95 111.8(6) . . ?
C97 C96 H96A 109.3 . . ?
C97 C96 H96B 109.3 . . ?
C96 C97 H97A 108.9 . . ?
C96 C97 H97B 108.9 . . ?
H97A C97 H97B 107.8 . . ?
C98 C97 C96 113.2(7) . . ?
C98 C97 H97A 108.9 . . ?
C98 C97 H97B 108.9 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

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
N1 H1 O1 0.88(2) 2.17(4) 2.931(6) 144(6) . yes
N2 H2 O1 0.87(2) 1.92(3) 2.745(7) 156(6) . yes
N3 H3 O1 0.88(2) 2.64(6) 3.269(7) 130(6) . yes
N3 H3 O2 0.88(2) 2.19(4) 2.997(7) 152(6) . yes
N4 H4 O2 0.87(2) 1.96(2) 2.826(7) 174(7) . yes
N5 H5 O2 0.88(2) 2.21(4) 2.987(7) 146(6) . yes
N6 H6 O3 0.88(2) 2.12(5) 2.881(7) 145(7) . yes
N7 H7 O3 0.88(2) 2.30(6) 2.900(7) 125(6) . yes
N8 H8 O3 0.88(2) 2.01(4) 2.809(7) 151(6) . yes
N8 H8 O4 0.88(2) 2.89(5) 3.537(7) 132(5) . yes
N9 H9 O4 0.88(2) 1.88(3) 2.733(7) 164(7) . yes
N10 H10 O4 0.88(2) 2.25(5) 2.968(7) 138(6) . 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
N2 C2 C3 N3 1.0(10) . . . . ?
N2 C2 C3 C4 -173.4(5) . . . . ?
N2 C2 C7 C6 173.6(6) . . . . ?
N3 C3 C4 C5 -177.7(6) . . . . ?
N3 C3 C4 C13 2.1(7) . . . . ?
N3 C8 C9 N4 -3.8(11) . . . . ?
N3 C8 C9 C10 178.9(6) . . . . ?
N3 C8 C13 C4 1.8(7) . . . . ?
N3 C8 C13 C12 179.2(6) . . . . ?
N4 C9 C10 C11 -175.2(6) . . . . ?
N5 C15 C16 C17 -47.9(9) . . . . ?
N5 C15 C16 C21 135.0(6) . . . . ?
N7 C24 C25 N8 -3.1(10) . . . . ?
N7 C24 C25 C26 178.2(6) . . . . ?
N7 C24 C29 C28 -177.6(7) . . . . ?
N8 C25 C26 C27 -177.9(6) . . . . ?
N8 C25 C26 C35 -0.6(7) . . . . ?
N8 C30 C31 N9 3.9(10) . . . . ?
N8 C30 C31 C32 -179.4(6) . . . . ?
N8 C30 C35 C26 2.7(7) . . . . ?
N8 C30 C35 C34 179.6(6) . . . . ?
N9 C31 C32 C33 177.3(6) . . . . ?
N10 C37 C38 C39 -122.9(7) . . . . ?
N10 C37 C38 C43 60.1(9) . . . . ?
C1 N1 C44 C41 -174.6(7) . . . . ?
C1 N2 C2 C3 -179.3(6) . . . . ?
C1 N2 C2 C7 6.6(11) . . . . ?
C2 N2 C1 S1 29.0(10) . . . . ?
C2 N2 C1 N1 -154.3(6) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
C2 C3 C4 C13 177.6(6) . . . . ?
C3 N3 C8 C9 178.9(7) . . . . ?
C3 N3 C8 C13 -0.6(7) . . . . ?
C3 C2 C7 C6 -0.4(10) . . . . ?
C3 C4 C5 C6 2.2(10) . . . . ?
C3 C4 C13 C8 -2.4(7) . . . . ?
C3 C4 C13 C12 -179.3(7) . . . . ?
C4 C5 C6 C7 -1.3(9) . . . . ?
C4 C5 C6 C45 177.0(6) . . . . ?
C5 C4 C13 C8 177.4(7) . . . . ?
C5 C4 C13 C12 0.5(13) . . . . ?
C5 C6 C7 C2 0.4(10) . . . . ?
C5 C6 C45 C46 -113.1(7) . . . . ?
C5 C6 C45 C47 126.7(6) . . . . ?
C5 C6 C45 C48 6.8(9) . . . . ?
C7 C2 C3 N3 175.7(6) . . . . ?
C7 C2 C3 C4 1.3(9) . . . . ?
C7 C6 C45 C46 65.3(7) . . . . ?
C7 C6 C45 C47 -55.0(8) . . . . ?
C7 C6 C45 C48 -174.8(6) . . . . ?
C8 N3 C3 C2 -175.7(6) . . . . ?
C8 N3 C3 C4 -0.9(7) . . . . ?
C8 C9 C10 C11 1.8(10) . . . . ?
C9 N4 C14 S2 -20.1(12) . . . . ?
C9 N4 C14 N5 160.0(7) . . . . ?
C9 C8 C13 C4 -177.8(6) . . . . ?
C9 C8 C13 C12 -0.4(10) . . . . ?
C9 C10 C11 C12 0.0(10) . . . . ?
C9 C10 C11 C49 178.6(6) . . . . ?
C10 C11 C12 C13 -2.1(10) . . . . ?
C10 C11 C49 C50 -118.8(7) . . . . ?
C10 C11 C49 C51 124.6(7) . . . . ?
C10 C11 C49 C52 2.0(10) . . . . ?
C11 C12 C13 C4 178.8(7) . . . . ?
C11 C12 C13 C8 2.3(10) . . . . ?
C12 C11 C49 C50 59.8(9) . . . . ?
C12 C11 C49 C51 -56.8(9) . . . . ?
C12 C11 C49 C52 -179.4(7) . . . . ?
C13 C4 C5 C6 -177.5(7) . . . . ?
C13 C8 C9 N4 175.7(6) . . . . ?
C13 C8 C9 C10 -1.6(10) . . . . ?
C14 N4 C9 C8 -163.8(7) . . . . ?
C14 N4 C9 C10 13.2(12) . . . . ?
C14 N5 C15 C16 159.8(7) . . . . ?
C15 N5 C14 S2 -4.8(11) . . . . ?
C15 N5 C14 N4 175.1(7) . . . . ?
C15 C16 C17 C18 179.5(6) . . . . ?
C15 C16 C21 C20 179.9(6) . . . . ?
C16 C17 C18 C19 2.8(10) . . . . ?
C17 C16 C21 C20 2.7(10) . . . . ?
C17 C18 C19 C20 -1.7(10) . . . . ?
C17 C18 C19 C22 176.9(6) . . . . ?
C18 C19 C20 C21 1.1(10) . . . . ?
C18 C19 C22 N6 147.1(6) . . . . ?
C19 C20 C21 C16 -1.7(10) . . . . ?
C20 C19 C22 N6 -34.5(9) . . . . ?
C21 C16 C17 C18 -3.3(10) . . . . ?
C22 N6 C23 S3 1.0(10) . . . . ?
C22 N6 C23 N7 -176.6(6) . . . . ?
C22 C19 C20 C21 -177.5(6) . . . . ?
C23 N6 C22 C19 145.7(7) . . . . ?
C23 N7 C24 C25 98.8(8) . . . . ?
C23 N7 C24 C29 -81.1(9) . . . . ?
C24 N7 C23 S3 22.6(9) . . . . ?
C24 N7 C23 N6 -159.8(6) . . . . ?
C24 C25 C26 C27 0.9(10) . . . . ?
C24 C25 C26 C35 178.2(6) . . . . ?
C25 N8 C30 C31 172.2(7) . . . . ?
C25 N8 C30 C35 -3.1(7) . . . . ?
C25 C24 C29 C28 2.4(11) . . . . ?
C25 C26 C27 C28 -0.6(10) . . . . ?
C25 C26 C35 C30 -1.3(7) . . . . ?
C25 C26 C35 C34 -177.5(7) . . . . ?
C26 C27 C28 C29 1.1(10) . . . . ?
C26 C27 C28 C53 179.6(6) . . . . ?
C27 C26 C35 C30 175.4(8) . . . . ?
C27 C26 C35 C34 -0.9(14) . . . . ?
C27 C28 C29 C24 -2.1(11) . . . . ?
C27 C28 C53 C54 -178.7(7) . . . . ?
C27 C28 C53 C55 61.3(9) . . . . ?
C27 C28 C53 C56 -58.2(9) . . . . ?
C29 C24 C25 N8 176.8(7) . . . . ?
C29 C24 C25 C26 -1.9(10) . . . . ?
C29 C28 C53 C54 -0.2(10) . . . . ?
C29 C28 C53 C55 -120.3(8) . . . . ?
C29 C28 C53 C56 120.2(7) . . . . ?
C30 N8 C25 C24 -176.5(6) . . . . ?
C30 N8 C25 C26 2.3(7) . . . . ?
C30 C31 C32 C33 0.7(10) . . . . ?
C31 N9 C36 S4 -2.8(9) . . . . ?
C31 N9 C36 N10 177.2(5) . . . . ?
C31 C30 C35 C26 -173.0(6) . . . . ?
C31 C30 C35 C34 3.9(10) . . . . ?
C31 C32 C33 C34 3.8(10) . . . . ?
C31 C32 C33 C57 -178.1(6) . . . . ?
C32 C33 C34 C35 -4.5(10) . . . . ?
C32 C33 C57 C58 13.6(10) . . . . ?
C32 C33 C57 C59 -107.8(8) . . . . ?
C32 C33 C57 C60 133.0(7) . . . . ?
C33 C34 C35 C26 176.7(7) . . . . ?
C33 C34 C35 C30 0.8(9) . . . . ?
C34 C33 C57 C58 -168.4(7) . . . . ?
C34 C33 C57 C59 70.2(9) . . . . ?
C34 C33 C57 C60 -48.9(9) . . . . ?
C35 C26 C27 C28 -176.9(7) . . . . ?
C35 C30 C31 N9 178.6(6) . . . . ?
C35 C30 C31 C32 -4.6(10) . . . . ?
C36 N9 C31 C30 -130.4(7) . . . . ?
C36 N9 C31 C32 53.1(10) . . . . ?
C36 N10 C37 C38 -171.2(6) . . . . ?
C37 N10 C36 S4 -1.0(9) . . . . ?
C37 N10 C36 N9 179.0(6) . . . . ?
C37 C38 C39 C40 -175.1(6) . . . . ?
C37 C38 C43 C42 176.6(6) . . . . ?
C38 C39 C40 C41 -0.4(10) . . . . ?
C39 C38 C43 C42 -0.5(10) . . . . ?
C39 C40 C41 C42 -2.6(10) . . . . ?
C39 C40 C41 C44 173.4(6) . . . . ?
C40 C41 C42 C43 4.1(10) . . . . ?
C40 C41 C44 N1 57.2(9) . . . . ?
C41 C42 C43 C38 -2.6(10) . . . . ?
C42 C41 C44 N1 -126.8(7) . . . . ?
C43 C38 C39 C40 2.0(10) . . . . ?
C44 N1 C1 S1 -4.3(10) . . . . ?
C44 N1 C1 N2 178.9(6) . . . . ?
C44 C41 C42 C43 -172.1(6) . . . . ?
C45 C6 C7 C2 -178.0(6) . . . . ?
C49 C11 C12 C13 179.3(6) . . . . ?
C53 C28 C29 C24 179.5(7) . . . . ?
C57 C33 C34 C35 177.4(6) . . . . ?
O1 C61 C62 C63 -1.3(10) . . . . ?
O2 C61 C62 C63 177.9(6) . . . . ?
C61 C62 C63 C64 -176.3(6) . . . . ?
C62 C63 C64 C65 -61.8(9) . . . . ?
C63 C64 C65 C66 -163.7(6) . . . . ?
C64 C65 C66 O3 -84.2(8) . . . . ?
C64 C65 C66 O4 97.7(8) . . . . ?
N11 C67 C68 C69 178.8(6) . . . . ?
N11 C71 C72 C73 -167.6(5) . . . . ?
N11 C75 C76 C77 176.6(5) . . . . ?
N11 C79 C80 C81 -89.1(9) . . . . ?
C67 N11 C71 C72 -49.4(7) . . . . ?
C67 N11 C75 C76 -174.8(6) . . . . ?
C67 N11 C79 C80 63.3(8) . . . . ?
C67 C68 C69 C70 -177.9(6) . . . . ?
C71 N11 C67 C68 -58.1(7) . . . . ?
C71 N11 C75 C76 64.6(7) . . . . ?
C71 N11 C79 C80 -177.0(6) . . . . ?
C71 C72 C73 C74 -177.6(6) . . . . ?
C75 N11 C67 C68 -179.3(5) . . . . ?
C75 N11 C71 C72 70.1(7) . . . . ?
C75 N11 C79 C80 -56.9(8) . . . . ?
C75 C76 C77 C78 176.9(6) . . . . ?
C79 N11 C67 C68 59.4(7) . . . . ?
C79 N11 C71 C72 -170.2(6) . . . . ?
C79 N11 C75 C76 -52.6(7) . . . . ?
C79 C80 C81 C82 -166.8(8) . . . . ?
N12 C83 C84 C85 -177.2(5) . . . . ?
N12 C87 C88 C89 177.0(5) . . . . ?
N12 C91 C92 C93 -178.0(5) . . . . ?
N12 C95 C96 C97 165.6(6) . . . . ?
C83 N12 C87 C88 -60.5(7) . . . . ?
C83 N12 C91 C92 178.5(5) . . . . ?
C83 N12 C95 C96 55.9(7) . . . . ?
C83 C84 C85 C86 178.4(5) . . . . ?
C87 N12 C83 C84 -58.5(7) . . . . ?
C87 N12 C91 C92 59.2(7) . . . . ?
C87 N12 C95 C96 176.8(5) . . . . ?
C87 C88 C89 C90 178.3(5) . . . . ?
C91 N12 C83 C84 -177.9(5) . . . . ?
C91 N12 C87 C88 56.4(7) . . . . ?
C91 N12 C95 C96 -62.2(7) . . . . ?
C91 C92 C93 C94 67.1(7) . . . . ?
C95 N12 C83 C84 60.8(7) . . . . ?
C95 N12 C87 C88 178.0(5) . . . . ?
C95 N12 C91 C92 -60.3(7) . . . . ?
C95 C96 C97 C98 -77.6(9) . . . . ?

loop_
_audit_author_email
stuart.berry@sydney.edu.au
?
kate.jolliffe@sydney.edu.au
_olex2_date_sample_data_collection 2019-03-06
_olex2_date_sample_submission    2019-02-14
_olex2_exptl_crystal_mounting_method 'in paratone-N on a micromount'
_olex2_submission_original_sample_id 'SB-1-100 plus TBA(2) Adipate'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   9928
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.476
_oxdiff_exptl_absorpt_empirical_full_min 0.301
####################################################################### 
# 
# 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_kaj19_s1742_sq
_database_code_depnum_ccdc_archive 'CCDC 1954831'
loop_
_audit_author_name
_audit_author_address
'William Lewis'
;University of Sydney
Australia
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_sydney_internal_submission_code kaj19_s1742
_sydney_internal_submission_date 2019-02-14
_sydney_internal_submission_number s1742
_sydney_internal_client_code     SNB
_sydney_internal_client_email    stuart.berry@sydney.edu.au
_sydney_internal_client_name     'Stuart Berry'
_sydney_internal_supervisor_code kaj
_sydney_internal_supervisor_name 'Kate Jolliffe'
_sydney_internal_collection_date 2019-02-21
_sydney_internal_collection_user wlew0588
_sydney_internal_process_date    2019-02-25
_sydney_internal_process_user    wlew0588
_sydney_internal_solution_date   2019-02-25
_sydney_internal_solution_user   wlew0588
_sydney_internal_refine_date     2019-02-26
_sydney_internal_refine_user     wlew0588
_sydney_internal_check_and_archive_date 2019-02-27
_sydney_internal_check_user      wlew0588
_refine_special_details          
;
The structure contained areas of disordered solvent, which could not be sensibly 
modelled, and so was treated with PALTON SQUEEZE to account for this electron 
density. The calculation revealed 4 major voids, each accounting for 4 DMSO 
molecules (the solvent used for crystallisation). These solvent molecules were 
included in the formula and calculation of derived parameters.

Due to the data quality, large numbers of atoms required geometric restraints. 
Equivalent bond lengths and angles of the azelate anions were restrained to be 
approximately equal. Chemically equivalent bonds and angles of the tetrabutyl 
ammonium cations were restrained to be approximately equal. Bonds of the bridging 
benzene rings were restrained to 1.39 Å, and angles around these rings were 
restrained to be approximately equal. 

One t-butyl group of each half-macrocycle  of the asymmetric unit was rotationally 
disordered. The occupancies of the each two components were refined competitively, 
converging to ratios of 0.48:0.52 and 0.61:0.39. Equivalent bond lengths and angles 
of all t-butyl groups were restrained to be approximately equal. 

A number of anti-bumping restraints were used to prevent close intra- and inter-
molecular H-H contacts.

Enhanced rigid bond and similarity restraints were applied to the thermal 
parameters of all non-hydrogen atoms.
;
_vrf_PLAT020_kaj19_s1742_sq      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.275 Report
RESPONSE: The diffraction limit for this crystal was approximately 1.35 \%A. 
Higher angle data for this structure is poor and has resulted in a high value for 
R~int~.
;
_vrf_PLAT026_kaj19_s1742_sq      
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        23% Check 
RESPONSE: The diffraction limit for this crystal was approximately 1.35 \%A. 
Higher angle data for this structure is poor and very weak and has resulted low 
ratio of observed to unique reflections.
;
_vrf_PLAT029_kaj19_s1742_sq      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.954 Why?  
RESPONSE: Large amounts of icing occurred at the end of the data collection, 
necessitating the discarding of the final frames, resulting in lower the ideal 
data completeness.
;
_vrf_PLAT084_kaj19_s1742_sq      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: The poor-quality and weak data has resulted in a number of poor refinement 
indicators, including wR2.
;
_vrf_PLAT340_kaj19_s1742_sq      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0176 Ang.  
RESPONSE: The poor-quality and weak data has resulted in a number of poor refinement 
indicators, including the precision of C-C bond measurements.
;
_vrf_RINTA01_kaj19_s1742_sq      
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The diffraction limit for this crystal was approximately 1.35 \%A. 
Higher angle data for this structure is poor and has resulted in a high value for 
R~int~.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.167 0.750 521 161 4(C2H6SO)
2 0.000 0.090 0.250 7 1 ' '
3 0.500 0.201 0.250 67 4 ' '
4 0.000 0.333 0.250 520 161 4(C2H6SO)
5 0.000 0.299 0.750 67 4 ' '
6 0.500 0.410 0.750 8 1 ' '
7 0.000 0.667 0.750 521 161 4(C2H6SO)
8 0.500 0.590 0.250 7 1 ' '
9 0.000 0.701 0.250 67 4 ' '
10 0.500 0.833 0.250 520 161 4(C2H6SO)
11 0.500 0.799 0.750 67 4 ' '
12 0.000 0.910 0.750 8 1 ' '

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_audit_creation_date             2019-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C60 H70 N10 S4), 4(C16 H36 N), 2(C9 H14 O4)'
_chemical_formula_sum            'C206 H324 N24 O10 S10'
_chemical_formula_weight         3617.47
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.333(8)
_cell_length_b                   32.042(8)
_cell_length_c                   22.621(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.382(4)
_cell_angle_gamma                90
_cell_volume                     21345(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1174
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.25
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0751 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.9110. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             7872
_exptl_crystal_recrystallization_method 'crystallised from DMSO'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2750
_diffrn_reflns_av_unetI/netI     0.3867
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53500
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.147
_diffrn_reflns_theta_max         25.147
_diffrn_reflns_theta_min         0.939
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Nonius APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'mirror optics'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'FR591 rotating anode source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4231
_reflns_number_total             18235
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         18235
_refine_ls_number_restraints     2617
_refine_ls_R_factor_all          0.3840
_refine_ls_R_factor_gt           0.1359
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_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          0.3209
_refine_ls_wR_factor_ref         0.4589
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H87A-H92B
 -2.1 with sigma of 0.02
 H10G-H24E_$4
 -2.2 with sigma of 0.02
 N4-H4 = N5-H5 = N3-H3 = N2-H2 = N1-H1
 0.88 with sigma of 0.02
 N6-H6 = N7-H7A = N8-H8 = N9-H9 = N10-H10A
 0.88 with sigma of 0.02
 H9-H10A
 -2.1 with sigma of 0.02
 H87A-H92A
 -2.1 with sigma of 0.02
 H4-H5
 -2.1 with sigma of 0.02
 H7A-H8
 -2.1 with sigma of 0.02
 H10E-H26A
 -2.2 with sigma of 0.02
 H26F-H64B_$5
 -2.2 with sigma of 0.02
 H7-H26F
 -2.1 with sigma of 0.02
 H69A_$1-H68A
 -2.2 with sigma of 0.02
 H68B-H81B_$3
 -2.2 with sigma of 0.02
 H86B-H93A_$2
 -2.2 with sigma of 0.02
 H86A-H93A_$2
 -2.2 with sigma of 0.02
 C47-C46 = C51-C46 = C50-C49 = C49-C48 = C21-C16 = C17-C16 = C19-C18 = C20-C19
 = C51-C50 = C48-C47 = C18-C17 = C21-C20
 1.39 with sigma of 0.01
 O3-O4 \\sim O1-O2
 with sigma of 0.02
 C69-C70 \\sim C65-C64
 with sigma of 0.02
 C64-C64_$1 \\sim C69_$1-C69
 with sigma of 0.02
 C87-C91 \\sim C87-C99 \\sim C87-C95 \\sim C91-C95 \\sim C91-C99 \\sim C95-C99
\\sim C71-C75 \\sim C71-C79
 \\sim C71-C83 \\sim C75-C79 \\sim C75-C83 \\sim C79-C83
 with sigma of 0.02
 C76-C75 \\sim C80-C79 \\sim C84-C83 \\sim C72-C71 \\sim C88-C87 \\sim C92-C91
\\sim C99-C100 \\sim C96-C95
 with sigma of 0.02
 N11-C76 \\sim N11-C72 \\sim N11-C80 \\sim N11-C84 \\sim N12-C88 \\sim N12-C92
\\sim N12-C100 \\sim N12-C96
 with sigma of 0.02
 N12-C91 \\sim N12-C87 \\sim N12-C99 \\sim N12-C95 \\sim N11-C75 \\sim N11-C71
\\sim N11-C79 \\sim N11-C83
 with sigma of 0.02
 O2-C61 \\sim O1-C61 \\sim O4-C66 \\sim O3-C66
 with sigma of 0.02
 O3-C67 \\sim C67-O4 \\sim O1-C62 \\sim C62-O2
 with sigma of 0.02
 C68-C67 \\sim C63-C62
 with sigma of 0.02
 C69-C68 \\sim C64-C63
 with sigma of 0.02
 C67-C69 \\sim C62-C64
 with sigma of 0.02
 C63-C65 \\sim C68-C70
 with sigma of 0.02
 C62-C61 \\sim C67-C66
 with sigma of 0.02
 C66-C68 \\sim C61-C63
 with sigma of 0.02
 C68-C67 \\sim C69-C68 \\sim C70-C69 \\sim C63-C62 \\sim C64-C63 \\sim C65-C64
 with sigma of 0.02
 C25-C23 \\sim C25A-C23 \\sim C24-C23 \\sim C24A-C23 \\sim C26-C23 \\sim
C26A-C23 \\sim C30-C27 \\sim C28-
 C27 \\sim C29-C27 \\sim C58-C57 \\sim C60-C57 \\sim C59-C57 \\sim C56-C53
\\sim C55A-C53 \\sim C55-C53 ~
 C54A-C53 \\sim C54-C53 \\sim C56A-C53
 with sigma of 0.02
 C24-C25 \\sim C25-C26 \\sim C26-C24 \\sim C24A-C25A \\sim C25A-C26A \\sim
C26A-C24A \\sim C28-C29 ~
 C29-C30 \\sim C30-C28 \\sim C54-C55 \\sim C55-C56 \\sim C56-C54 \\sim
C54A-C55A \\sim C55A-C56A \\sim C56A-
 C54A \\sim C58-C59 \\sim C59-C60 \\sim C60-C58
 with sigma of 0.02
 C6-C24 \\sim C6-C25 \\sim C6-C26 \\sim C6-C24A \\sim C6-C25A \\sim C6-C26A
\\sim C11-C28 \\sim C11-C29 ~
 C11-C30 \\sim C36-C54 \\sim C36-C55 \\sim C36-C56 \\sim C36-C54A \\sim
C36-C55A \\sim C36-C56A \\sim C41-
 C58 \\sim C41-C59 \\sim C41-C60
 with sigma of 0.02
 C75-C77 \\sim C79-C81 \\sim C83-C85 \\sim C71-C73 \\sim C87-C89 \\sim C91-C93
\\sim C99-C101 \\sim C95-C97
 with sigma of 0.02
 C89-C88 \\sim C97-C96 \\sim C101-C100 \\sim C93-C92 \\sim C77-C76 \\sim
C81-C80 \\sim C85-C84 \\sim C73-C72
 with sigma of 0.02
 C74-C73 \\sim C86-C85 \\sim C82-C81 \\sim C78-C77 \\sim C98-C97 \\sim C90-C89
\\sim C94-C93 \\sim C102-C101
 with sigma of 0.01
 C96-C98 \\sim C88-C90 \\sim C100-C102 \\sim C94-C92 \\sim C80-C82 \\sim
C78-C76 \\sim C72-C74 \\sim C84-C86
 with sigma of 0.02
 C20-C16 \\sim C16-C18 \\sim C21-C19 \\sim C19-C17 \\sim C47-C49 \\sim C49-C51
\\sim C48-C46 \\sim C46-C50
 \\sim C48-C50 \\sim C51-C47 \\sim C17-C21 \\sim C20-C18
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(2)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
 Fixed Sof: H65A(0.5) H65B(0.5) H70A(0.5) H70B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C22(H22A,H22B), C45(H45A,H45B), C52(H52A,H52B), C87(H87A,
 H87B), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B), C92(H92A,H92B),
 C93(H93A,H93B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C99(H99A,H99B),
  C100(H10B,H10C), C101(H10D,H10E), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B),
 C80(H80A,H80B), C81(H81A,H81B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B)
6.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C54A(H54D,H54E,H54F)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5A), C7(H7), C10(H10), C12(H12), C17(H17), C18(H18), C20(H20), C21(H21),
 C35(H35), C37(H37), C40(H40), C42(H42), C47(H47), C48(H48), C50(H50), C51(H51)
6.d Idealised Me refined as rotating group:
 C24A(H24D,H24E,H24F), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C26(H26A,
 H26B,H26C), C26A(H26D,H26E,H26F), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C55A(H55D,H55E,
 H55F), C56(H56A,H56B,H56C), C56A(H56D,H56E,H56F), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C90(H90A,H90B,H90C), C94(H94A,H94B,
 H94C), C98(H98A,H98B,H98C), C102(H10F,H10G,H10H), C74(H74A,H74B,H74C),
 C78(H78A,H78B,H78C), C82(H82A,H82B,H82C), C86(H86A,H86B,H86C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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 0.51189(9) 0.41422(9) 1.05246(14) 0.0635(9) Uani 1 1 d . U . . .
S2 S 0.29658(17) 0.29684(15) 0.6110(2) 0.1295(17) Uani 1 1 d . U . . .
N1 N 0.4894(3) 0.4535(3) 0.9400(4) 0.057(2) Uani 1 1 d D U . . .
H1 H 0.475(3) 0.460(3) 0.8986(17) 0.068 Uiso 1 1 d DR . . . .
N2 N 0.4323(3) 0.4173(3) 0.9472(4) 0.054(2) Uani 1 1 d D U . . .
H2 H 0.416(3) 0.429(3) 0.909(2) 0.065 Uiso 1 1 d DR . . . .
N3 N 0.3642(3) 0.3649(3) 0.8505(4) 0.057(2) Uani 1 1 d D U . . .
H3 H 0.371(3) 0.3882(17) 0.836(4) 0.068 Uiso 1 1 d DR . . . .
N4 N 0.3190(3) 0.3494(3) 0.7121(5) 0.073(2) Uani 1 1 d D U . . .
H4 H 0.332(3) 0.3725(16) 0.732(4) 0.087 Uiso 1 1 d DR . . . .
N5 N 0.3211(3) 0.3765(3) 0.6232(4) 0.080(3) Uani 1 1 d D U . . .
H5 H 0.328(4) 0.3996(15) 0.645(4) 0.096 Uiso 1 1 d DR . . . .
C1 C 0.4771(3) 0.4292(3) 0.9778(5) 0.052(2) Uani 1 1 d . U . . .
C2 C 0.4069(3) 0.3884(3) 0.9644(5) 0.055(2) Uani 1 1 d . U . . .
C3 C 0.3744(3) 0.3660(3) 0.9159(5) 0.055(2) Uani 1 1 d . U . . .
C4 C 0.3463(3) 0.3363(3) 0.9293(5) 0.059(2) Uani 1 1 d . U . . .
C5 C 0.3515(3) 0.3312(4) 0.9938(5) 0.062(2) Uani 1 1 d . U . . .
H5A H 0.332456 0.312184 1.003167 0.075 Uiso 1 1 calc R . . . .
C6 C 0.3829(3) 0.3528(4) 1.0420(4) 0.071(2) Uani 1 1 d D U . . .
C7 C 0.4101(3) 0.3825(4) 1.0277(5) 0.065(2) Uani 1 1 d . U . . .
H7 H 0.431172 0.398793 1.062046 0.078 Uiso 1 1 calc DR . . . .
C8 C 0.3290(4) 0.3360(4) 0.8200(5) 0.063(2) Uani 1 1 d . U . . .
C9 C 0.3067(4) 0.3267(4) 0.7547(5) 0.067(2) Uani 1 1 d . U . . .
C10 C 0.2740(4) 0.2961(4) 0.7400(6) 0.073(3) Uani 1 1 d . U . . .
H10 H 0.258430 0.288249 0.695768 0.088 Uiso 1 1 calc R . . . .
C11 C 0.2619(3) 0.2757(3) 0.7853(5) 0.079(3) Uani 1 1 d D U . . .
C12 C 0.2835(4) 0.2868(4) 0.8484(6) 0.070(3) Uani 1 1 d . U . . .
H12 H 0.275633 0.273637 0.879913 0.084 Uiso 1 1 calc R . . . .
C13 C 0.3173(3) 0.3175(3) 0.8678(5) 0.061(2) Uani 1 1 d . U . . .
C14 C 0.3131(4) 0.3425(4) 0.6496(6) 0.081(3) Uani 1 1 d . U . . .
C15 C 0.3186(4) 0.3791(4) 0.5571(5) 0.090(3) Uani 1 1 d . U . . .
H15A H 0.289423 0.392079 0.528207 0.107 Uiso 1 1 calc R . . . .
H15B H 0.319538 0.350596 0.540668 0.107 Uiso 1 1 calc R . . . .
C16 C 0.3584(3) 0.4051(3) 0.5557(5) 0.076(3) Uani 1 1 d D U . . .
C17 C 0.4011(3) 0.3879(3) 0.5786(5) 0.070(3) Uani 1 1 d D U . . .
H17 H 0.406431 0.360932 0.597668 0.085 Uiso 1 1 calc R . . . .
C18 C 0.4364(3) 0.4099(3) 0.5738(5) 0.060(2) Uani 1 1 d D U . . .
H18 H 0.465693 0.397641 0.588656 0.072 Uiso 1 1 calc R . . . .
C19 C 0.4294(3) 0.4498(3) 0.5475(5) 0.057(2) Uani 1 1 d D U . . .
C20 C 0.3866(3) 0.4675(3) 0.5274(4) 0.059(2) Uani 1 1 d D U . . .
H20 H 0.381378 0.495110 0.510596 0.071 Uiso 1 1 calc R . . . .
C21 C 0.3516(3) 0.4449(3) 0.5321(5) 0.062(2) Uani 1 1 d D U . . .
H21 H 0.322377 0.457257 0.518626 0.075 Uiso 1 1 calc R . . . .
C22 C 0.4669(3) 0.4742(3) 0.5381(5) 0.056(3) Uani 1 1 d . U . . .
H22A H 0.456435 0.480679 0.491376 0.068 Uiso 1 1 calc R . . . .
H22B H 0.471137 0.501091 0.561500 0.068 Uiso 1 1 calc R . . . .
C23 C 0.3860(3) 0.3497(3) 1.1101(5) 0.093(3) Uani 1 1 d D U . . .
C24 C 0.3589(8) 0.3166(7) 1.1222(9) 0.104(6) Uani 0.480(13) 1 d D U . A 1
H24A H 0.363450 0.317515 1.167825 0.156 Uiso 0.480(13) 1 calc R . . A 1
H24B H 0.326668 0.320938 1.094270 0.156 Uiso 0.480(13) 1 calc R . . A 1
H24C H 0.368520 0.289386 1.112731 0.156 Uiso 0.480(13) 1 calc R . . A 1
C24A C 0.3955(8) 0.2990(4) 1.1266(9) 0.106(6) Uani 0.520(13) 1 d D U . A 2
H24D H 0.374145 0.282559 1.090289 0.159 Uiso 0.520(13) 1 calc GR . . A 2
H24E H 0.391376 0.292337 1.166107 0.159 Uiso 0.520(13) 1 calc DGR . . A 2
H24F H 0.426680 0.292202 1.133157 0.159 Uiso 0.520(13) 1 calc GR . . A 2
C25 C 0.3617(8) 0.3933(6) 1.1171(9) 0.098(6) Uani 0.480(13) 1 d D U . A 1
H25A H 0.379536 0.417155 1.113502 0.147 Uiso 0.480(13) 1 calc GR . . A 1
H25B H 0.360141 0.394030 1.159457 0.147 Uiso 0.480(13) 1 calc GR . . A 1
H25C H 0.330932 0.394872 1.082575 0.147 Uiso 0.480(13) 1 calc GR . . A 1
C25A C 0.3430(5) 0.3552(9) 1.1189(9) 0.101(5) Uani 0.520(13) 1 d D U . A 2
H25D H 0.334258 0.384764 1.113517 0.152 Uiso 0.520(13) 1 calc GR . . A 2
H25E H 0.347632 0.345997 1.162475 0.152 Uiso 0.520(13) 1 calc GR . . A 2
H25F H 0.318801 0.338595 1.086417 0.152 Uiso 0.520(13) 1 calc GR . . A 2
C26 C 0.4337(5) 0.3535(8) 1.1621(8) 0.097(7) Uani 0.480(13) 1 d D U . A 1
H26A H 0.451168 0.328619 1.161451 0.145 Uiso 0.480(13) 1 calc DGR . . A 1
H26B H 0.432646 0.355889 1.204667 0.145 Uiso 0.480(13) 1 calc GR . . A 1
H26C H 0.448237 0.378328 1.154010 0.145 Uiso 0.480(13) 1 calc GR . . A 1
C26A C 0.4266(6) 0.3687(6) 1.1625(7) 0.089(6) Uani 0.520(13) 1 d D U . A 2
H26D H 0.453908 0.353795 1.165876 0.134 Uiso 0.520(13) 1 calc GR . . A 2
H26E H 0.423640 0.366759 1.203830 0.134 Uiso 0.520(13) 1 calc GR . . A 2
H26F H 0.428875 0.398118 1.152279 0.134 Uiso 0.520(13) 1 calc DGR . . A 2
C27 C 0.2261(4) 0.2410(4) 0.7607(5) 0.094(3) Uani 1 1 d D U . . .
C28 C 0.2191(4) 0.2193(4) 0.8152(5) 0.123(5) Uani 1 1 d D U . . .
H28A H 0.247803 0.206834 0.845036 0.184 Uiso 1 1 calc GR . . . .
H28B H 0.196130 0.197443 0.797147 0.184 Uiso 1 1 calc GR . . . .
H28C H 0.208876 0.239669 0.838611 0.184 Uiso 1 1 calc GR . . . .
C29 C 0.2421(4) 0.2067(4) 0.7258(6) 0.132(5) Uani 1 1 d D U . . .
H29A H 0.250397 0.219807 0.693068 0.198 Uiso 1 1 calc GR . . . .
H29B H 0.217378 0.186756 0.704658 0.198 Uiso 1 1 calc GR . . . .
H29C H 0.268464 0.192112 0.757700 0.198 Uiso 1 1 calc GR . . . .
C30 C 0.1815(3) 0.2583(4) 0.7113(6) 0.126(5) Uani 1 1 d D U . . .
H30A H 0.170572 0.280204 0.731526 0.189 Uiso 1 1 calc GR . . . .
H30B H 0.159005 0.235841 0.695901 0.189 Uiso 1 1 calc GR . . . .
H30C H 0.186202 0.270073 0.674530 0.189 Uiso 1 1 calc GR . . . .
S3 S 0.47976(11) 0.14252(15) 1.0529(2) 0.1230(16) Uani 1 1 d . U . . .
S4 S 0.27581(11) 0.05541(13) 0.58054(16) 0.0903(12) Uani 1 1 d . U . . .
N6 N 0.4959(3) 0.0849(4) 0.9806(6) 0.108(3) Uani 1 1 d D U . . .
H6 H 0.489(5) 0.060(2) 0.962(6) 0.130 Uiso 1 1 d DR . . . .
N7 N 0.4225(3) 0.0907(4) 0.9624(5) 0.091(3) Uani 1 1 d D U . . .
H7A H 0.422(3) 0.070(2) 0.936(3) 0.109 Uiso 1 1 d DR . . . .
N8 N 0.3447(3) 0.0811(3) 0.8396(4) 0.065(2) Uani 1 1 d D U . . .
H8 H 0.3714(14) 0.075(3) 0.842(4) 0.078 Uiso 1 1 d DR . . . .
N9 N 0.3161(3) 0.0457(3) 0.7106(4) 0.072(2) Uani 1 1 d D U . . .
H9 H 0.334(3) 0.027(2) 0.737(3) 0.087 Uiso 1 1 d DR . . . .
N10 N 0.3474(3) 0.0110(3) 0.6544(5) 0.079(2) Uani 1 1 d D U . . .
H10A H 0.370(2) 0.000(3) 0.688(3) 0.094 Uiso 1 1 d DR . . . .
C31 C 0.4650(4) 0.1054(5) 0.9965(6) 0.099(3) Uani 1 1 d . U . . .
C32 C 0.3796(4) 0.1065(4) 0.9566(5) 0.072(2) Uani 1 1 d . U . . .
C33 C 0.3441(3) 0.0999(4) 0.8954(5) 0.067(2) Uani 1 1 d . U . . .
C34 C 0.2997(3) 0.1116(4) 0.8850(5) 0.065(2) Uani 1 1 d . U . . .
C35 C 0.2909(4) 0.1296(4) 0.9341(5) 0.068(3) Uani 1 1 d . U . . .
H35 H 0.260686 0.136931 0.926951 0.082 Uiso 1 1 calc R . . . .
C36 C 0.3260(3) 0.1367(3) 0.9933(5) 0.077(3) Uani 1 1 d D U . . .
C37 C 0.3705(4) 0.1240(4) 1.0040(5) 0.078(3) Uani 1 1 d . U . . .
H37 H 0.394484 0.127908 1.045702 0.094 Uiso 1 1 calc R . . . .
C38 C 0.3010(4) 0.0821(4) 0.7931(5) 0.063(2) Uani 1 1 d . U . . .
C39 C 0.2840(4) 0.0663(4) 0.7291(5) 0.067(2) Uani 1 1 d . U . . .
C40 C 0.2376(3) 0.0681(4) 0.6925(5) 0.066(3) Uani 1 1 d . U . . .
H40 H 0.225693 0.056961 0.649803 0.080 Uiso 1 1 calc R . . . .
C41 C 0.2075(3) 0.0857(3) 0.7155(5) 0.063(2) Uani 1 1 d D U . . .
C42 C 0.2247(3) 0.1017(3) 0.7775(5) 0.064(3) Uani 1 1 d . U . . .
H42 H 0.204883 0.114171 0.793926 0.077 Uiso 1 1 calc R . . . .
C43 C 0.2713(3) 0.0995(3) 0.8163(5) 0.063(2) Uani 1 1 d . U . . .
C44 C 0.3132(4) 0.0364(4) 0.6497(6) 0.072(3) Uani 1 1 d . U . . .
C45 C 0.3529(4) -0.0058(4) 0.5972(6) 0.092(3) Uani 1 1 d . U . . .
H45A H 0.322492 -0.008199 0.560853 0.111 Uiso 1 1 calc R . . . .
H45B H 0.365806 -0.034232 0.607523 0.111 Uiso 1 1 calc R . . . .
C46 C 0.3829(4) 0.0201(4) 0.5747(6) 0.103(3) Uani 1 1 d D U . . .
C47 C 0.3957(4) 0.0604(4) 0.5958(6) 0.113(3) Uani 1 1 d D U . . .
H47 H 0.387555 0.071964 0.628193 0.135 Uiso 1 1 calc R . . . .
C48 C 0.4205(4) 0.0845(4) 0.5706(6) 0.124(4) Uani 1 1 d D U . . .
H48 H 0.429044 0.112251 0.585608 0.148 Uiso 1 1 calc R . . . .
C49 C 0.4325(4) 0.0678(5) 0.5235(6) 0.122(4) Uani 1 1 d D U . . .
C50 C 0.4193(4) 0.0277(4) 0.5017(6) 0.125(4) Uani 1 1 d D U . . .
H50 H 0.428129 0.016101 0.470024 0.150 Uiso 1 1 calc R . . . .
C51 C 0.3933(4) 0.0040(4) 0.5250(6) 0.120(3) Uani 1 1 d D U . . .
H51 H 0.382731 -0.022829 0.507373 0.145 Uiso 1 1 calc R . . . .
C52 C 0.4568(4) 0.0983(6) 0.4938(7) 0.136(4) Uani 1 1 d . U . . .
H52A H 0.442731 0.096665 0.445826 0.163 Uiso 1 1 calc R . . . .
H52B H 0.454669 0.127457 0.506868 0.163 Uiso 1 1 calc R . . . .
C53 C 0.3178(3) 0.1572(3) 1.0485(5) 0.087(3) Uani 1 1 d D U . . .
C54 C 0.3482(6) 0.1947(4) 1.0747(8) 0.088(5) Uani 0.615(10) 1 d D U . B 1
H54A H 0.379134 0.187768 1.080310 0.132 Uiso 0.615(10) 1 calc GR . . B 1
H54B H 0.348501 0.202707 1.116703 0.132 Uiso 0.615(10) 1 calc GR . . B 1
H54C H 0.336734 0.218007 1.044180 0.132 Uiso 0.615(10) 1 calc GR . . B 1
C54A C 0.3609(6) 0.1692(9) 1.1053(8) 0.089(7) Uani 0.385(10) 1 d D U . B 2
H54D H 0.380275 0.185364 1.089915 0.134 Uiso 0.385(10) 1 calc R . . B 2
H54E H 0.353517 0.186178 1.135691 0.134 Uiso 0.385(10) 1 calc R . . B 2
H54F H 0.377018 0.143965 1.127342 0.134 Uiso 0.385(10) 1 calc R . . B 2
C55 C 0.3334(6) 0.1247(5) 1.1070(6) 0.085(5) Uani 0.615(10) 1 d D U . B 1
H55A H 0.322767 0.096724 1.090094 0.128 Uiso 0.615(10) 1 calc GR . . B 1
H55B H 0.320268 0.132763 1.137493 0.128 Uiso 0.615(10) 1 calc GR . . B 1
H55C H 0.366553 0.124700 1.129539 0.128 Uiso 0.615(10) 1 calc GR . . B 1
C55A C 0.2861(8) 0.1323(8) 1.0679(11) 0.093(6) Uani 0.385(10) 1 d D U . B 2
H55D H 0.262473 0.119695 1.029215 0.139 Uiso 0.385(10) 1 calc GR . . B 2
H55E H 0.272024 0.150671 1.088938 0.139 Uiso 0.385(10) 1 calc GR . . B 2
H55F H 0.303150 0.110240 1.098177 0.139 Uiso 0.385(10) 1 calc GR . . B 2
C56 C 0.2689(4) 0.1661(6) 1.0332(8) 0.096(5) Uani 0.615(10) 1 d D U . B 1
H56A H 0.259604 0.191767 1.007452 0.144 Uiso 0.615(10) 1 calc GR . . B 1
H56B H 0.265101 0.169550 1.073652 0.144 Uiso 0.615(10) 1 calc GR . . B 1
H56C H 0.250121 0.142802 1.008340 0.144 Uiso 0.615(10) 1 calc GR . . B 1
C56A C 0.2923(9) 0.2001(5) 1.0197(11) 0.089(6) Uani 0.385(10) 1 d D U . B 2
H56D H 0.309362 0.215734 0.999951 0.133 Uiso 0.385(10) 1 calc GR . . B 2
H56E H 0.290152 0.216597 1.054784 0.133 Uiso 0.385(10) 1 calc GR . . B 2
H56F H 0.261727 0.194136 0.986792 0.133 Uiso 0.385(10) 1 calc GR . . B 2
C57 C 0.1574(3) 0.0853(3) 0.6721(5) 0.066(2) Uani 1 1 d D U . . .
C58 C 0.1283(3) 0.1022(3) 0.7059(4) 0.076(3) Uani 1 1 d D U . . .
H58A H 0.133154 0.085095 0.744052 0.114 Uiso 1 1 calc GR . . . .
H58B H 0.096174 0.101228 0.675702 0.114 Uiso 1 1 calc GR . . . .
H58C H 0.136994 0.131149 0.719403 0.114 Uiso 1 1 calc GR . . . .
C59 C 0.1416(3) 0.0404(3) 0.6490(5) 0.076(3) Uani 1 1 d D U . . .
H59A H 0.158560 0.029626 0.624912 0.114 Uiso 1 1 calc GR . . . .
H59B H 0.109095 0.040510 0.620633 0.114 Uiso 1 1 calc GR . . . .
H59C H 0.147200 0.022537 0.686660 0.114 Uiso 1 1 calc GR . . . .
C60 C 0.1475(3) 0.1129(3) 0.6120(4) 0.076(3) Uani 1 1 d D U . . .
H60A H 0.157118 0.141558 0.625883 0.114 Uiso 1 1 calc GR . . . .
H60B H 0.114818 0.112451 0.584411 0.114 Uiso 1 1 calc GR . . . .
H60C H 0.164116 0.102113 0.587583 0.114 Uiso 1 1 calc GR . . . .
N12 N 0.4979(3) 0.2763(3) 0.9719(5) 0.142(3) Uani 1 1 d D U . . .
C87 C 0.4836(5) 0.3127(4) 0.9245(5) 0.138(4) Uani 1 1 d D U . . .
H87A H 0.459882 0.328598 0.931839 0.166 Uiso 1 1 calc DR . . . .
H87B H 0.510080 0.331417 0.935398 0.166 Uiso 1 1 calc R . . . .
C88 C 0.4656(6) 0.3024(5) 0.8530(6) 0.144(4) Uani 1 1 d D U . . .
H88A H 0.435341 0.289184 0.838587 0.173 Uiso 1 1 calc R . . . .
H88B H 0.486256 0.282355 0.845476 0.173 Uiso 1 1 calc R . . . .
C89 C 0.4619(5) 0.3421(4) 0.8136(6) 0.130(4) Uani 1 1 d D U . . .
H89A H 0.445514 0.363763 0.826584 0.156 Uiso 1 1 calc R . . . .
H89B H 0.492743 0.352741 0.822950 0.156 Uiso 1 1 calc R . . . .
C90 C 0.4380(5) 0.3340(5) 0.7444(6) 0.151(6) Uani 1 1 d D U . . .
H90A H 0.440161 0.358608 0.720067 0.226 Uiso 1 1 calc GR . . . .
H90B H 0.406057 0.328047 0.733999 0.226 Uiso 1 1 calc GR . . . .
H90C H 0.451805 0.309990 0.732646 0.226 Uiso 1 1 calc GR . . . .
C91 C 0.5416(4) 0.2573(4) 0.9736(7) 0.146(4) Uani 1 1 d D U . . .
H91A H 0.547757 0.231002 0.998860 0.175 Uiso 1 1 calc R . . . .
H91B H 0.536849 0.249986 0.928713 0.175 Uiso 1 1 calc R . . . .
C92 C 0.5831(4) 0.2849(5) 1.0026(9) 0.169(5) Uani 1 1 d D U . . .
H92A H 0.593372 0.286535 1.050248 0.202 Uiso 1 1 calc DR . . . .
H92B H 0.575660 0.313461 0.984582 0.202 Uiso 1 1 calc DR . . . .
C93 C 0.6206(4) 0.2666(5) 0.9864(8) 0.182(5) Uani 1 1 d D U . . .
H93A H 0.620830 0.235877 0.991087 0.219 Uiso 1 1 calc DR . . . .
H93B H 0.614251 0.273025 0.940661 0.219 Uiso 1 1 calc R . . . .
C94 C 0.6652(5) 0.2831(6) 1.0284(9) 0.197(7) Uani 1 1 d D U . . .
H94A H 0.686805 0.276948 1.009412 0.295 Uiso 1 1 calc GR . . . .
H94B H 0.675590 0.270017 1.071318 0.295 Uiso 1 1 calc GR . . . .
H94C H 0.663109 0.313355 1.032766 0.295 Uiso 1 1 calc GR . . . .
C95 C 0.4620(4) 0.2421(4) 0.9515(7) 0.151(4) Uani 1 1 d D U . . .
H95A H 0.457493 0.231972 0.907907 0.181 Uiso 1 1 calc R . . . .
H95B H 0.473694 0.218378 0.982027 0.181 Uiso 1 1 calc R . . . .
C96 C 0.4162(4) 0.2550(5) 0.9494(9) 0.167(5) Uani 1 1 d D U . . .
H96A H 0.420193 0.264535 0.993121 0.201 Uiso 1 1 calc R . . . .
H96B H 0.404208 0.278779 0.919122 0.201 Uiso 1 1 calc R . . . .
C97 C 0.3823(5) 0.2197(6) 0.9280(9) 0.186(6) Uani 1 1 d D U . . .
H97A H 0.395139 0.195457 0.957019 0.223 Uiso 1 1 calc R . . . .
H97B H 0.354394 0.228465 0.932537 0.223 Uiso 1 1 calc R . . . .
C98 C 0.3703(6) 0.2067(6) 0.8607(9) 0.186(7) Uani 1 1 d D U . . .
H98A H 0.350891 0.228028 0.831079 0.279 Uiso 1 1 calc GR . . . .
H98B H 0.353898 0.180125 0.852494 0.279 Uiso 1 1 calc GR . . . .
H98C H 0.397990 0.203399 0.853546 0.279 Uiso 1 1 calc GR . . . .
C99 C 0.5057(5) 0.2931(4) 1.0379(5) 0.160(4) Uani 1 1 d D U . . .
H99A H 0.477005 0.305924 1.034652 0.192 Uiso 1 1 calc R . . . .
H99B H 0.528529 0.315730 1.048596 0.192 Uiso 1 1 calc R . . . .
C100 C 0.5215(7) 0.2626(5) 1.0942(6) 0.185(5) Uani 1 1 d D U . . .
H10B H 0.546438 0.245013 1.093640 0.221 Uiso 1 1 calc R . . . .
H10C H 0.496110 0.244273 1.091501 0.221 Uiso 1 1 calc R . . . .
C101 C 0.5384(7) 0.2897(5) 1.1582(7) 0.200(6) Uani 1 1 d D U . . .
H10D H 0.566084 0.305328 1.163274 0.240 Uiso 1 1 calc R . . . .
H10E H 0.514696 0.310013 1.155622 0.240 Uiso 1 1 calc DR . . . .
C102 C 0.5483(9) 0.2621(7) 1.2135(7) 0.262(9) Uani 1 1 d D U . . .
H10F H 0.526740 0.238824 1.200789 0.393 Uiso 1 1 calc GR . . . .
H10G H 0.545585 0.277681 1.248971 0.393 Uiso 1 1 calc DGR . . . .
H10H H 0.579285 0.251258 1.227877 0.393 Uiso 1 1 calc GR . . . .
N11 N 0.2057(3) 0.4261(3) 0.6821(4) 0.119(3) Uani 1 1 d D U . . .
C71 C 0.2046(4) 0.4707(4) 0.6590(6) 0.128(4) Uani 1 1 d D U . . .
H71A H 0.179191 0.473397 0.615597 0.153 Uiso 1 1 calc R . . . .
H71B H 0.197961 0.489393 0.688865 0.153 Uiso 1 1 calc R . . . .
C72 C 0.2474(4) 0.4858(5) 0.6546(6) 0.127(4) Uani 1 1 d D U . . .
H72A H 0.263451 0.505179 0.690994 0.153 Uiso 1 1 calc R . . . .
H72B H 0.267594 0.461672 0.659159 0.153 Uiso 1 1 calc R . . . .
C73 C 0.2383(4) 0.5077(5) 0.5915(6) 0.126(4) Uani 1 1 d D U . . .
H73A H 0.225649 0.487430 0.555485 0.151 Uiso 1 1 calc R . . . .
H73B H 0.215219 0.529728 0.584365 0.151 Uiso 1 1 calc R . . . .
C74 C 0.2791(4) 0.5267(5) 0.5902(6) 0.124(5) Uani 1 1 d D U . . .
H74A H 0.271151 0.541106 0.548662 0.186 Uiso 1 1 calc GR . . . .
H74B H 0.301572 0.504951 0.595141 0.186 Uiso 1 1 calc GR . . . .
H74C H 0.291855 0.546848 0.625782 0.186 Uiso 1 1 calc GR . . . .
C75 C 0.2440(4) 0.4196(4) 0.7478(4) 0.106(3) Uani 1 1 d D U . . .
H75A H 0.272778 0.425337 0.743643 0.127 Uiso 1 1 calc R . . . .
H75B H 0.244318 0.389690 0.759003 0.127 Uiso 1 1 calc R . . . .
C76 C 0.2443(4) 0.4447(4) 0.8042(5) 0.101(3) Uani 1 1 d D U . . .
H76A H 0.216187 0.439057 0.810287 0.121 Uiso 1 1 calc R . . . .
H76B H 0.245109 0.474821 0.795090 0.121 Uiso 1 1 calc R . . . .
C77 C 0.2853(4) 0.4333(4) 0.8653(5) 0.100(4) Uani 1 1 d D U . . .
H77A H 0.284964 0.402802 0.872257 0.119 Uiso 1 1 calc R . . . .
H77B H 0.313068 0.439853 0.858910 0.119 Uiso 1 1 calc R . . . .
C78 C 0.2877(4) 0.4545(4) 0.9232(5) 0.106(4) Uani 1 1 d D U . . .
H78A H 0.290841 0.484570 0.918552 0.158 Uiso 1 1 calc GR . . . .
H78B H 0.313988 0.444191 0.960941 0.158 Uiso 1 1 calc GR . . . .
H78C H 0.259898 0.448992 0.929322 0.158 Uiso 1 1 calc GR . . . .
C79 C 0.1598(3) 0.4176(4) 0.6838(7) 0.133(4) Uani 1 1 d D U . . .
H79A H 0.156966 0.436102 0.717056 0.159 Uiso 1 1 calc R . . . .
H79B H 0.135792 0.425882 0.641333 0.159 Uiso 1 1 calc R . . . .
C80 C 0.1504(4) 0.3736(4) 0.6979(8) 0.144(4) Uani 1 1 d D U . . .
H80A H 0.175593 0.363432 0.737891 0.173 Uiso 1 1 calc R . . . .
H80B H 0.147981 0.355087 0.661583 0.173 Uiso 1 1 calc R . . . .
C81 C 0.1049(5) 0.3728(4) 0.7067(8) 0.157(5) Uani 1 1 d D U . . .
H81A H 0.109416 0.386670 0.748062 0.189 Uiso 1 1 calc R . . . .
H81B H 0.081309 0.388392 0.670841 0.189 Uiso 1 1 calc DR . . . .
C82 C 0.0899(5) 0.3299(5) 0.7072(10) 0.189(7) Uani 1 1 d D U . . .
H82A H 0.092640 0.314262 0.671745 0.283 Uiso 1 1 calc GR . . . .
H82B H 0.058205 0.329851 0.701504 0.283 Uiso 1 1 calc GR . . . .
H82C H 0.108931 0.316760 0.748758 0.283 Uiso 1 1 calc GR . . . .
C83 C 0.2135(4) 0.3968(4) 0.6347(5) 0.133(4) Uani 1 1 d D U . . .
H83A H 0.244059 0.402573 0.636319 0.159 Uiso 1 1 calc R . . . .
H83B H 0.213663 0.367819 0.649795 0.159 Uiso 1 1 calc R . . . .
C84 C 0.1795(5) 0.3996(4) 0.5650(6) 0.155(5) Uani 1 1 d D U . . .
H84A H 0.181913 0.427210 0.546925 0.186 Uiso 1 1 calc R . . . .
H84B H 0.148358 0.396827 0.562705 0.186 Uiso 1 1 calc R . . . .
C85 C 0.1884(6) 0.3650(5) 0.5251(6) 0.156(5) Uani 1 1 d D U . . .
H85A H 0.171527 0.370874 0.478231 0.187 Uiso 1 1 calc R . . . .
H85B H 0.221168 0.363789 0.535010 0.187 Uiso 1 1 calc R . . . .
C86 C 0.1736(6) 0.3254(4) 0.5411(9) 0.196(7) Uani 1 1 d D U . . .
H86A H 0.180240 0.302900 0.516837 0.294 Uiso 1 1 calc DGR . . . .
H86B H 0.140881 0.326334 0.529356 0.294 Uiso 1 1 calc DGR . . . .
H86C H 0.189806 0.320098 0.587723 0.294 Uiso 1 1 calc GR . . . .
O1 O 0.3471(2) 0.4310(3) 0.7309(3) 0.084(2) Uani 1 1 d D U . . .
O2 O 0.4087(2) 0.4396(3) 0.8195(3) 0.079(2) Uani 1 1 d D U . . .
C61 C 0.3848(3) 0.4486(4) 0.7624(5) 0.077(3) Uani 1 1 d D U . . .
C62 C 0.4005(3) 0.4786(4) 0.7266(6) 0.098(3) Uani 1 1 d D U . . .
H62A H 0.399809 0.464361 0.687343 0.118 Uiso 1 1 calc R . . . .
H62B H 0.378188 0.501663 0.711700 0.118 Uiso 1 1 calc R . . . .
C63 C 0.4454(4) 0.4969(5) 0.7605(7) 0.123(4) Uani 1 1 d D U . . .
H63A H 0.467913 0.474731 0.782191 0.148 Uiso 1 1 calc R . . . .
H63B H 0.445214 0.516677 0.793994 0.148 Uiso 1 1 calc R . . . .
C64 C 0.4580(4) 0.5197(4) 0.7110(7) 0.137(4) Uani 1 1 d D U . . .
H64A H 0.464434 0.499447 0.682839 0.165 Uiso 1 1 calc R . . . .
H64B H 0.432843 0.538096 0.683408 0.165 Uiso 1 1 calc DR . . . .
C65 C 0.500000 0.5452(6) 0.750000 0.143(6) Uani 1 2 d DS TU P . .
H65A H 0.493200 0.563435 0.780164 0.171 Uiso 0.5 1 calc R . . . .
H65B H 0.506800 0.563435 0.719836 0.171 Uiso 0.5 1 calc R . . . .
O3 O 0.3933(3) 0.0003(3) 0.7945(5) 0.135(4) Uani 1 1 d D U . . .
O4 O 0.4334(3) 0.0438(5) 0.8660(8) 0.231(6) Uani 1 1 d D U . . .
C66 C 0.4304(6) 0.0112(7) 0.8384(11) 0.202(6) Uani 1 1 d D U . . .
C67 C 0.4714(5) -0.0149(7) 0.8534(9) 0.229(6) Uani 1 1 d D U . . .
H67A H 0.498370 0.003350 0.865717 0.275 Uiso 1 1 calc R . . . .
H67B H 0.475878 -0.033256 0.890784 0.275 Uiso 1 1 calc R . . . .
C68 C 0.4671(6) -0.0403(6) 0.7979(9) 0.243(7) Uani 1 1 d D U . . .
H68A H 0.460765 -0.022156 0.759731 0.292 Uiso 1 1 calc DR . . . .
H68B H 0.441308 -0.059898 0.787266 0.292 Uiso 1 1 calc DR . . . .
C69 C 0.5109(7) -0.0650(7) 0.8128(6) 0.251(7) Uani 1 1 d D U . . .
H69A H 0.537051 -0.046107 0.822258 0.301 Uiso 1 1 calc DR . . . .
H69B H 0.517513 -0.084049 0.850106 0.301 Uiso 1 1 calc R . . . .
C70 C 0.500000 -0.0895(8) 0.750000 0.246(8) Uani 1 2 d DS TU P . .
H70A H 0.473773 -0.107819 0.743088 0.295 Uiso 0.5 1 calc R . . . .
H70B H 0.526227 -0.107819 0.756912 0.295 Uiso 0.5 1 calc R . . . .


_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 C1 1.668(11) . ?
S2 C14 1.674(13) . ?
N1 H1 0.88(2) . ?
N1 C1 1.332(13) . ?
N1 C22 1.452(12) 2_656 ?
N2 H2 0.88(2) . ?
N2 C1 1.376(12) . ?
N2 C2 1.394(13) . ?
N3 H3 0.88(2) . ?
N3 C3 1.377(12) . ?
N3 C8 1.406(13) . ?
N4 H4 0.88(2) . ?
N4 C9 1.390(13) . ?
N4 C14 1.365(14) . ?
N5 H5 0.87(2) . ?
N5 C14 1.318(14) . ?
N5 C15 1.466(13) . ?
C2 C3 1.369(13) . ?
C2 C7 1.406(13) . ?
C3 C4 1.430(13) . ?
C4 C5 1.408(13) . ?
C4 C13 1.451(14) . ?
C5 H5A 0.9500 . ?
C5 C6 1.335(13) . ?
C6 C7 1.421(14) . ?
C6 C23 1.505(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(14) . ?
C8 C13 1.414(14) . ?
C9 C10 1.379(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(14) . ?
C11 C12 1.352(14) . ?
C11 C27 1.534(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.546(13) . ?
C16 C17 1.374(8) . ?
C16 C21 1.366(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(8) . ?
C19 C20 1.388(8) . ?
C19 C22 1.530(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(8) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.472(12) . ?
C23 C24A 1.669(12) . ?
C23 C25 1.642(12) . ?
C23 C25A 1.494(11) . ?
C23 C26 1.511(12) . ?
C23 C26A 1.489(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 C28 1.509(11) . ?
C27 C29 1.561(11) . ?
C27 C30 1.518(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S3 C31 1.663(15) . ?
S4 C44 1.649(12) . ?
N6 H6 0.89(2) . ?
N6 C31 1.363(16) . ?
N6 C52 1.459(15) 2_656 ?
N7 H7A 0.88(2) . ?
N7 C31 1.355(15) . ?
N7 C32 1.431(14) . ?
N8 H8 0.87(2) . ?
N8 C33 1.404(13) . ?
N8 C38 1.371(12) . ?
N9 H9 0.88(2) . ?
N9 C39 1.432(13) . ?
N9 C44 1.374(13) . ?
N10 H10A 0.88(2) . ?
N10 C44 1.343(13) . ?
N10 C45 1.477(14) . ?
C32 C33 1.402(14) . ?
C32 C37 1.346(14) . ?
C33 C34 1.408(14) . ?
C34 C35 1.383(14) . ?
C34 C43 1.494(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(13) . ?
C36 C37 1.416(13) . ?
C36 C53 1.527(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.414(14) . ?
C38 C43 1.386(14) . ?
C39 C40 1.383(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.397(13) . ?
C41 C42 1.378(13) . ?
C41 C57 1.508(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.398(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.514(15) . ?
C46 C47 1.381(8) . ?
C46 C51 1.399(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(9) . ?
C49 C50 1.379(9) . ?
C49 C52 1.569(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(8) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.510(11) . ?
C53 C54A 1.504(12) . ?
C53 C55 1.594(11) . ?
C53 C55A 1.501(12) . ?
C53 C56 1.500(11) . ?
C53 C56A 1.595(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57 C58 1.536(10) . ?
C57 C59 1.545(10) . ?
C57 C60 1.538(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N12 C87 1.520(11) . ?
N12 C91 1.525(11) . ?
N12 C95 1.525(11) . ?
N12 C99 1.506(11) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.513(12) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.529(13) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.453(9) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.513(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.521(13) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.459(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.520(12) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.510(13) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.467(10) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.517(12) . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 C101 1.578(14) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C101 C102 1.454(10) . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
N11 C71 1.519(10) . ?
N11 C75 1.505(10) . ?
N11 C79 1.524(10) . ?
N11 C83 1.522(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.508(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.506(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.464(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.505(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.514(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.448(9) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.505(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.563(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.460(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.508(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.531(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.454(10) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O1 C61 1.263(10) . ?
O2 C61 1.235(10) . ?
C61 C62 1.475(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.455(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.526(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.517(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O3 C66 1.249(13) . ?
O4 C66 1.200(13) . ?
C66 C67 1.483(18) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.455(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.533(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.531(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?

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
C1 N1 H1 131(7) . . ?
C1 N1 C22 123.7(9) . 2_656 ?
C22 N1 H1 105(7) 2_656 . ?
C1 N2 H2 116(6) . . ?
C1 N2 C2 131.6(9) . . ?
C2 N2 H2 112(6) . . ?
C3 N3 H3 113(7) . . ?
C3 N3 C8 109.2(9) . . ?
C8 N3 H3 131(6) . . ?
C9 N4 H4 108(6) . . ?
C14 N4 H4 120(6) . . ?
C14 N4 C9 132.5(10) . . ?
C14 N5 H5 120(6) . . ?
C14 N5 C15 124.8(11) . . ?
C15 N5 H5 115(6) . . ?
N1 C1 S1 124.3(8) . . ?
N1 C1 N2 111.8(9) . . ?
N2 C1 S1 123.9(8) . . ?
N2 C2 C7 124.7(10) . . ?
C3 C2 N2 118.1(10) . . ?
C3 C2 C7 117.1(10) . . ?
N3 C3 C4 108.7(9) . . ?
C2 C3 N3 129.7(10) . . ?
C2 C3 C4 121.5(10) . . ?
C3 C4 C13 106.7(9) . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 C13 134.3(10) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 C4 120.7(10) . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C7 119.7(9) . . ?
C5 C6 C23 120.5(9) . . ?
C7 C6 C23 119.4(9) . . ?
C2 C7 C6 122.0(10) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
N3 C8 C13 108.7(9) . . ?
C9 C8 N3 128.7(10) . . ?
C9 C8 C13 122.6(10) . . ?
C8 C9 N4 117.1(10) . . ?
C10 C9 N4 128.0(10) . . ?
C10 C9 C8 115.0(11) . . ?
C9 C10 H10 117.5 . . ?
C9 C10 C11 125.0(11) . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C27 118.0(9) . . ?
C12 C11 C10 118.0(10) . . ?
C12 C11 C27 123.9(10) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(11) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C4 106.7(9) . . ?
C12 C13 C4 134.9(11) . . ?
C12 C13 C8 118.5(10) . . ?
N4 C14 S2 124.1(10) . . ?
N5 C14 S2 124.4(10) . . ?
N5 C14 N4 111.5(11) . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 C16 110.9(9) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C17 C16 C15 119.6(9) . . ?
C21 C16 C15 120.7(9) . . ?
C21 C16 C17 119.8(7) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 118.8(7) . . ?
C18 C19 C22 122.2(8) . . ?
C20 C19 C22 119.0(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.9(7) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
N1 C22 C19 115.7(8) 2_656 . ?
N1 C22 H22A 108.3 2_656 . ?
N1 C22 H22B 108.3 2_656 . ?
C19 C22 H22A 108.3 . . ?
C19 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C6 C23 C24A 102.8(8) . . ?
C6 C23 C25 102.2(8) . . ?
C6 C23 C26 114.0(10) . . ?
C24 C23 C6 116.5(10) . . ?
C24 C23 C25 104.5(10) . . ?
C24 C23 C26 114.0(10) . . ?
C25A C23 C6 117.2(9) . . ?
C25A C23 C24A 100.5(9) . . ?
C26 C23 C25 103.4(9) . . ?
C26A C23 C6 116.9(10) . . ?
C26A C23 C24A 101.5(9) . . ?
C26A C23 C25A 114.1(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C11 C27 C29 109.5(8) . . ?
C28 C27 C11 112.5(8) . . ?
C28 C27 C29 106.3(9) . . ?
C28 C27 C30 110.7(9) . . ?
C30 C27 C11 110.4(9) . . ?
C30 C27 C29 107.2(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 N6 H6 120(10) . . ?
C31 N6 C52 120.9(13) . 2_656 ?
C52 N6 H6 118(10) 2_656 . ?
C31 N7 H7A 112(7) . . ?
C31 N7 C32 130.4(12) . . ?
C32 N7 H7A 117(7) . . ?
C33 N8 H8 116(6) . . ?
C38 N8 H8 137(6) . . ?
C38 N8 C33 106.7(9) . . ?
C39 N9 H9 119(6) . . ?
C44 N9 H9 106(6) . . ?
C44 N9 C39 129.3(10) . . ?
C44 N10 H10A 133(6) . . ?
C44 N10 C45 123.0(10) . . ?
C45 N10 H10A 104(6) . . ?
N6 C31 S3 122.7(10) . . ?
N7 C31 S3 126.0(11) . . ?
N7 C31 N6 111.3(13) . . ?
C33 C32 N7 113.7(10) . . ?
C37 C32 N7 126.6(10) . . ?
C37 C32 C33 119.5(11) . . ?
N8 C33 C34 110.8(9) . . ?
C32 C33 N8 130.1(10) . . ?
C32 C33 C34 119.1(11) . . ?
C33 C34 C43 104.6(10) . . ?
C35 C34 C33 120.8(10) . . ?
C35 C34 C43 134.6(10) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(10) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 119.6(10) . . ?
C35 C36 C53 121.1(9) . . ?
C37 C36 C53 119.3(8) . . ?
C32 C37 C36 121.6(10) . . ?
C32 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
N8 C38 C39 128.2(10) . . ?
N8 C38 C43 112.0(10) . . ?
C43 C38 C39 119.7(10) . . ?
C38 C39 N9 116.3(9) . . ?
C40 C39 N9 125.7(10) . . ?
C40 C39 C38 117.6(10) . . ?
C39 C40 H40 118.5 . . ?
C39 C40 C41 123.0(10) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 C57 118.7(9) . . ?
C42 C41 C40 118.6(9) . . ?
C42 C41 C57 122.6(9) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(10) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 C34 105.9(9) . . ?
C38 C43 C42 121.3(10) . . ?
C42 C43 C34 132.8(10) . . ?
N9 C44 S4 126.3(10) . . ?
N10 C44 S4 123.8(9) . . ?
N10 C44 N9 109.8(10) . . ?
N10 C45 H45A 108.6 . . ?
N10 C45 H45B 108.6 . . ?
N10 C45 C46 114.8(11) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C47 C46 C45 122.7(11) . . ?
C47 C46 C51 119.0(8) . . ?
C51 C46 C45 117.9(11) . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.3(8) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(8) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C52 115.9(13) . . ?
C50 C49 C48 119.5(8) . . ?
C50 C49 C52 124.3(13) . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.4(8) . . ?
C51 C50 H50 119.3 . . ?
C46 C51 H51 120.4 . . ?
C50 C51 C46 119.2(8) . . ?
C50 C51 H51 120.4 . . ?
N6 C52 C49 105.9(12) 2_656 . ?
N6 C52 H52A 110.6 2_656 . ?
N6 C52 H52B 110.6 2_656 . ?
C49 C52 H52A 110.6 . . ?
C49 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
C36 C53 C55 107.2(8) . . ?
C36 C53 C56A 105.8(9) . . ?
C54 C53 C36 111.2(9) . . ?
C54 C53 C55 105.2(8) . . ?
C54A C53 C36 113.4(10) . . ?
C54A C53 C56A 105.6(10) . . ?
C55A C53 C36 112.3(10) . . ?
C55A C53 C54A 112.9(10) . . ?
C55A C53 C56A 106.0(10) . . ?
C56 C53 C36 114.5(8) . . ?
C56 C53 C54 113.1(10) . . ?
C56 C53 C55 104.8(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C55A H55D 109.5 . . ?
C53 C55A H55E 109.5 . . ?
C53 C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C56A H56D 109.5 . . ?
C53 C56A H56E 109.5 . . ?
C53 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C41 C57 C58 112.8(7) . . ?
C41 C57 C59 110.1(7) . . ?
C41 C57 C60 110.4(8) . . ?
C58 C57 C59 108.2(8) . . ?
C58 C57 C60 106.8(8) . . ?
C60 C57 C59 108.5(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C87 N12 C91 109.5(8) . . ?
C87 N12 C95 111.5(8) . . ?
C95 N12 C91 107.5(8) . . ?
C99 N12 C87 107.6(8) . . ?
C99 N12 C91 110.1(8) . . ?
C99 N12 C95 110.6(8) . . ?
N12 C87 H87A 108.0 . . ?
N12 C87 H87B 108.0 . . ?
H87A C87 H87B 107.2 . . ?
C88 C87 N12 117.3(9) . . ?
C88 C87 H87A 108.0 . . ?
C88 C87 H87B 108.0 . . ?
C87 C88 H88A 109.6 . . ?
C87 C88 H88B 109.6 . . ?
C87 C88 C89 110.2(11) . . ?
H88A C88 H88B 108.1 . . ?
C89 C88 H88A 109.6 . . ?
C89 C88 H88B 109.6 . . ?
C88 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C90 C89 C88 111.0(11) . . ?
C90 C89 H89A 109.4 . . ?
C90 C89 H89B 109.4 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N12 C91 H91A 108.5 . . ?
N12 C91 H91B 108.5 . . ?
H91A C91 H91B 107.5 . . ?
C92 C91 N12 115.0(9) . . ?
C92 C91 H91A 108.5 . . ?
C92 C91 H91B 108.5 . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
C91 C92 C93 108.8(11) . . ?
H92A C92 H92B 108.3 . . ?
C93 C92 H92A 109.9 . . ?
C93 C92 H92B 109.9 . . ?
C92 C93 H93A 109.2 . . ?
C92 C93 H93B 109.2 . . ?
H93A C93 H93B 107.9 . . ?
C94 C93 C92 112.0(12) . . ?
C94 C93 H93A 109.2 . . ?
C94 C93 H93B 109.2 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N12 C95 H95A 108.5 . . ?
N12 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
C96 C95 N12 115.1(9) . . ?
C96 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
C95 C96 H96A 109.2 . . ?
C95 C96 H96B 109.2 . . ?
H96A C96 H96B 107.9 . . ?
C97 C96 C95 111.9(11) . . ?
C97 C96 H96A 109.2 . . ?
C97 C96 H96B 109.2 . . ?
C96 C97 H97A 109.0 . . ?
C96 C97 H97B 109.0 . . ?
H97A C97 H97B 107.8 . . ?
C98 C97 C96 113.0(12) . . ?
C98 C97 H97A 109.0 . . ?
C98 C97 H97B 109.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N12 C99 H99A 107.9 . . ?
N12 C99 H99B 107.9 . . ?
N12 C99 C100 117.6(10) . . ?
H99A C99 H99B 107.2 . . ?
C100 C99 H99A 107.9 . . ?
C100 C99 H99B 107.9 . . ?
C99 C100 H10B 110.4 . . ?
C99 C100 H10C 110.4 . . ?
C99 C100 C101 106.6(11) . . ?
H10B C100 H10C 108.6 . . ?
C101 C100 H10B 110.4 . . ?
C101 C100 H10C 110.4 . . ?
C100 C101 H10D 109.9 . . ?
C100 C101 H10E 109.9 . . ?
H10D C101 H10E 108.3 . . ?
C102 C101 C100 109.0(12) . . ?
C102 C101 H10D 109.9 . . ?
C102 C101 H10E 109.9 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10F C102 H10G 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C71 N11 C79 106.9(8) . . ?
C71 N11 C83 108.9(7) . . ?
C75 N11 C71 111.3(7) . . ?
C75 N11 C79 111.3(8) . . ?
C75 N11 C83 107.6(8) . . ?
C83 N11 C79 110.8(8) . . ?
N11 C71 H71A 108.4 . . ?
N11 C71 H71B 108.4 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 N11 115.7(9) . . ?
C72 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
C71 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 C71 112.8(10) . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C72 C73 H73A 109.0 . . ?
C72 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 C72 112.9(10) . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N11 C75 H75A 107.7 . . ?
N11 C75 H75B 107.7 . . ?
N11 C75 C76 118.5(8) . . ?
H75A C75 H75B 107.1 . . ?
C76 C75 H75A 107.7 . . ?
C76 C75 H75B 107.7 . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
C75 C76 C77 110.0(9) . . ?
H76A C76 H76B 108.2 . . ?
C77 C76 H76A 109.7 . . ?
C77 C76 H76B 109.7 . . ?
C76 C77 H77A 108.7 . . ?
C76 C77 H77B 108.7 . . ?
H77A C77 H77B 107.6 . . ?
C78 C77 C76 114.4(9) . . ?
C78 C77 H77A 108.7 . . ?
C78 C77 H77B 108.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N11 C79 H79A 108.0 . . ?
N11 C79 H79B 108.0 . . ?
H79A C79 H79B 107.3 . . ?
C80 C79 N11 117.1(9) . . ?
C80 C79 H79A 108.0 . . ?
C80 C79 H79B 108.0 . . ?
C79 C80 H80A 109.9 . . ?
C79 C80 H80B 109.9 . . ?
C79 C80 C81 109.0(10) . . ?
H80A C80 H80B 108.3 . . ?
C81 C80 H80A 109.9 . . ?
C81 C80 H80B 109.9 . . ?
C80 C81 H81A 109.6 . . ?
C80 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
C82 C81 C80 110.4(11) . . ?
C82 C81 H81A 109.6 . . ?
C82 C81 H81B 109.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N11 C83 H83A 108.3 . . ?
N11 C83 H83B 108.3 . . ?
H83A C83 H83B 107.4 . . ?
C84 C83 N11 116.0(9) . . ?
C84 C83 H83A 108.3 . . ?
C84 C83 H83B 108.3 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
C83 C84 C85 109.9(10) . . ?
H84A C84 H84B 108.2 . . ?
C85 C84 H84A 109.7 . . ?
C85 C84 H84B 109.7 . . ?
C84 C85 H85A 109.9 . . ?
C84 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
C86 C85 C84 109.1(11) . . ?
C86 C85 H85A 109.9 . . ?
C86 C85 H85B 109.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O1 C61 C62 116.8(9) . . ?
O2 C61 O1 121.8(11) . . ?
O2 C61 C62 121.3(9) . . ?
C61 C62 H62A 107.8 . . ?
C61 C62 H62B 107.8 . . ?
H62A C62 H62B 107.2 . . ?
C63 C62 C61 117.8(9) . . ?
C63 C62 H62A 107.8 . . ?
C63 C62 H62B 107.8 . . ?
C62 C63 H63A 110.0 . . ?
C62 C63 H63B 110.0 . . ?
C62 C63 C64 108.4(11) . . ?
H63A C63 H63B 108.4 . . ?
C64 C63 H63A 110.0 . . ?
C64 C63 H63B 110.0 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
C65 C64 C63 106.1(11) . . ?
C65 C64 H64A 110.5 . . ?
C65 C64 H64B 110.5 . . ?
C64 C65 C64 114.8(17) . 2_656 ?
C64 C65 H65A 108.6 . . ?
C64 C65 H65A 108.6 2_656 . ?
C64 C65 H65B 108.6 2_656 . ?
C64 C65 H65B 108.6 . . ?
H65A C65 H65B 107.5 . . ?
O3 C66 C67 119.9(12) . . ?
O4 C66 O3 120.1(17) . . ?
O4 C66 C67 119.8(13) . . ?
C66 C67 H67A 109.4 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 C66 111.1(13) . . ?
C68 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
C67 C68 C69 110.4(15) . . ?
H68A C68 H68B 108.1 . . ?
C69 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C68 C69 H69A 111.2 . . ?
C68 C69 H69B 111.2 . . ?
H69A C69 H69B 109.1 . . ?
C70 C69 C68 102.8(13) . . ?
C70 C69 H69A 111.2 . . ?
C70 C69 H69B 111.2 . . ?
C69 C70 C69 118.5(19) . 2_656 ?
C69 C70 H70A 107.7 . . ?
C69 C70 H70A 107.7 2_656 . ?
C69 C70 H70B 107.7 2_656 . ?
C69 C70 H70B 107.7 . . ?
H70A C70 H70B 107.1 . . ?

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
N1 H1 O2 0.88(2) 2.25(7) 2.926(11) 133(8) . yes
N2 H2 O2 0.88(2) 1.97(5) 2.760(11) 148(9) . yes
N3 H3 O2 0.88(2) 2.17(4) 3.019(11) 162(8) . yes
N4 H4 O1 0.88(2) 1.94(4) 2.744(12) 152(8) . yes
N5 H5 O1 0.87(2) 2.04(5) 2.829(12) 151(8) . yes
N6 H6 O4 0.89(2) 2.23(11) 2.864(16) 128(11) . yes
N7 H7A O4 0.88(2) 1.96(6) 2.788(17) 155(11) . yes
N8 H8 O4 0.87(2) 2.10(4) 2.933(14) 161(9) . yes
N9 H9 O3 0.88(2) 2.01(5) 2.833(13) 157(9) . yes
N10 H10A O3 0.88(2) 2.21(6) 2.912(14) 136(7) . 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
N2 C2 C3 N3 5.1(17) . . . . ?
N2 C2 C3 C4 -178.9(9) . . . . ?
N2 C2 C7 C6 179.4(10) . . . . ?
N3 C3 C4 C5 178.6(9) . . . . ?
N3 C3 C4 C13 -1.2(12) . . . . ?
N3 C8 C9 N4 -2.5(18) . . . . ?
N3 C8 C9 C10 178.9(11) . . . . ?
N3 C8 C13 C4 0.7(12) . . . . ?
N3 C8 C13 C12 -178.5(10) . . . . ?
N4 C9 C10 C11 -176.9(12) . . . . ?
N5 C15 C16 C17 75.3(14) . . . . ?
N5 C15 C16 C21 -104.6(13) . . . . ?
C1 N2 C2 C3 -144.4(11) . . . . ?
C1 N2 C2 C7 39.7(17) . . . . ?
C2 N2 C1 S1 -7.8(16) . . . . ?
C2 N2 C1 N1 171.0(10) . . . . ?
C2 C3 C4 C5 1.9(16) . . . . ?
C2 C3 C4 C13 -177.9(9) . . . . ?
C3 N3 C8 C9 176.3(11) . . . . ?
C3 N3 C8 C13 -1.4(12) . . . . ?
C3 C2 C7 C6 3.5(15) . . . . ?
C3 C4 C5 C6 -1.7(16) . . . . ?
C3 C4 C13 C8 0.3(12) . . . . ?
C3 C4 C13 C12 179.3(12) . . . . ?
C4 C5 C6 C7 2.5(16) . . . . ?
C4 C5 C6 C23 175.3(9) . . . . ?
C5 C4 C13 C8 -179.4(12) . . . . ?
C5 C4 C13 C12 0(2) . . . . ?
C5 C6 C7 C2 -3.5(16) . . . . ?
C5 C6 C23 C24 10.8(17) . . . . ?
C5 C6 C23 C24A 59.5(13) . . . . ?
C5 C6 C23 C25 -102.4(13) . . . . ?
C5 C6 C23 C25A -49.5(16) . . . . ?
C5 C6 C23 C26 146.8(14) . . . . ?
C5 C6 C23 C26A 169.6(13) . . . . ?
C7 C2 C3 N3 -178.7(10) . . . . ?
C7 C2 C3 C4 -2.7(15) . . . . ?
C7 C6 C23 C24 -176.4(15) . . . . ?
C7 C6 C23 C24A -127.7(12) . . . . ?
C7 C6 C23 C25 70.4(13) . . . . ?
C7 C6 C23 C25A 123.3(14) . . . . ?
C7 C6 C23 C26 -40.4(16) . . . . ?
C7 C6 C23 C26A -17.6(15) . . . . ?
C8 N3 C3 C2 178.0(11) . . . . ?
C8 N3 C3 C4 1.6(12) . . . . ?
C8 C9 C10 C11 1.5(19) . . . . ?
C9 N4 C14 S2 -13(2) . . . . ?
C9 N4 C14 N5 166.0(12) . . . . ?
C9 C8 C13 C4 -177.3(10) . . . . ?
C9 C8 C13 C12 3.6(17) . . . . ?
C9 C10 C11 C12 0.7(19) . . . . ?
C9 C10 C11 C27 -177.5(11) . . . . ?
C10 C11 C12 C13 -0.8(17) . . . . ?
C10 C11 C27 C28 175.3(11) . . . . ?
C10 C11 C27 C29 57.3(13) . . . . ?
C10 C11 C27 C30 -60.5(13) . . . . ?
C11 C12 C13 C4 180.0(12) . . . . ?
C11 C12 C13 C8 -1.2(17) . . . . ?
C12 C11 C27 C28 -2.7(15) . . . . ?
C12 C11 C27 C29 -120.7(12) . . . . ?
C12 C11 C27 C30 121.5(12) . . . . ?
C13 C4 C5 C6 178.0(11) . . . . ?
C13 C8 C9 N4 175.0(11) . . . . ?
C13 C8 C9 C10 -3.6(17) . . . . ?
C14 N4 C9 C8 161.6(13) . . . . ?
C14 N4 C9 C10 -20(2) . . . . ?
C14 N5 C15 C16 -138.3(12) . . . . ?
C15 N5 C14 S2 -2.6(19) . . . . ?
C15 N5 C14 N4 178.7(11) . . . . ?
C15 C16 C17 C18 175.9(10) . . . . ?
C15 C16 C21 C20 -176.5(9) . . . . ?
C16 C17 C18 C19 1.6(16) . . . . ?
C17 C16 C21 C20 3.7(16) . . . . ?
C17 C18 C19 C20 1.5(15) . . . . ?
C17 C18 C19 C22 -176.7(9) . . . . ?
C18 C19 C20 C21 -2.0(15) . . . . ?
C18 C19 C22 N1 -1.5(14) . . . 2_656 ?
C19 C20 C21 C16 -0.5(15) . . . . ?
C20 C19 C22 N1 -179.7(9) . . . 2_656 ?
C21 C16 C17 C18 -4.2(16) . . . . ?
C22 N1 C1 S1 -7.9(15) 2_656 . . . ?
C22 N1 C1 N2 173.4(9) 2_656 . . . ?
C22 C19 C20 C21 176.3(9) . . . . ?
C23 C6 C7 C2 -176.3(9) . . . . ?
C27 C11 C12 C13 177.2(10) . . . . ?
N7 C32 C33 N8 -1.2(19) . . . . ?
N7 C32 C33 C34 175.9(11) . . . . ?
N7 C32 C37 C36 -176.8(12) . . . . ?
N8 C33 C34 C35 177.9(10) . . . . ?
N8 C33 C34 C43 -1.2(13) . . . . ?
N8 C38 C39 N9 1.7(18) . . . . ?
N8 C38 C39 C40 175.0(11) . . . . ?
N8 C38 C43 C34 1.4(13) . . . . ?
N8 C38 C43 C42 -176.9(10) . . . . ?
N9 C39 C40 C41 174.2(11) . . . . ?
N10 C45 C46 C47 -14.0(19) . . . . ?
N10 C45 C46 C51 173.6(11) . . . . ?
C31 N7 C32 C33 146.0(13) . . . . ?
C31 N7 C32 C37 -38(2) . . . . ?
C32 N7 C31 S3 12(2) . . . . ?
C32 N7 C31 N6 -170.2(13) . . . . ?
C32 C33 C34 C35 0.2(18) . . . . ?
C32 C33 C34 C43 -178.9(11) . . . . ?
C33 N8 C38 C39 -178.8(12) . . . . ?
C33 N8 C38 C43 -2.1(13) . . . . ?
C33 C32 C37 C36 -1(2) . . . . ?
C33 C34 C35 C36 1.1(18) . . . . ?
C33 C34 C43 C38 -0.1(13) . . . . ?
C33 C34 C43 C42 178.0(12) . . . . ?
C34 C35 C36 C37 -2.5(17) . . . . ?
C34 C35 C36 C53 178.7(10) . . . . ?
C35 C34 C43 C38 -179.0(13) . . . . ?
C35 C34 C43 C42 -1(2) . . . . ?
C35 C36 C37 C32 2.6(19) . . . . ?
C35 C36 C53 C54 -126.2(12) . . . . ?
C35 C36 C53 C54A -169.9(15) . . . . ?
C35 C36 C53 C55 119.3(12) . . . . ?
C35 C36 C53 C55A 60.6(16) . . . . ?
C35 C36 C53 C56 3.5(15) . . . . ?
C35 C36 C53 C56A -54.6(15) . . . . ?
C37 C32 C33 N8 -177.3(12) . . . . ?
C37 C32 C33 C34 -0.2(19) . . . . ?
C37 C36 C53 C54 55.0(14) . . . . ?
C37 C36 C53 C54A 11.3(17) . . . . ?
C37 C36 C53 C55 -59.5(13) . . . . ?
C37 C36 C53 C55A -118.1(15) . . . . ?
C37 C36 C53 C56 -175.3(12) . . . . ?
C37 C36 C53 C56A 126.7(14) . . . . ?
C38 N8 C33 C32 179.4(12) . . . . ?
C38 N8 C33 C34 2.0(13) . . . . ?
C38 C39 C40 C41 1.7(17) . . . . ?
C39 N9 C44 S4 13.7(19) . . . . ?
C39 N9 C44 N10 -170.0(11) . . . . ?
C39 C38 C43 C34 178.3(10) . . . . ?
C39 C38 C43 C42 0.0(18) . . . . ?
C39 C40 C41 C42 -0.4(17) . . . . ?
C39 C40 C41 C57 -178.9(10) . . . . ?
C40 C41 C42 C43 -1.1(16) . . . . ?
C40 C41 C57 C58 175.2(10) . . . . ?
C40 C41 C57 C59 54.3(12) . . . . ?
C40 C41 C57 C60 -65.4(12) . . . . ?
C41 C42 C43 C34 -176.5(12) . . . . ?
C41 C42 C43 C38 1.3(17) . . . . ?
C42 C41 C57 C58 -3.3(13) . . . . ?
C42 C41 C57 C59 -124.2(11) . . . . ?
C42 C41 C57 C60 116.1(11) . . . . ?
C43 C34 C35 C36 179.9(12) . . . . ?
C43 C38 C39 N9 -174.7(10) . . . . ?
C43 C38 C39 C40 -1.5(17) . . . . ?
C44 N9 C39 C38 -162.5(12) . . . . ?
C44 N9 C39 C40 25(2) . . . . ?
C44 N10 C45 C46 92.5(14) . . . . ?
C45 N10 C44 S4 -5.6(17) . . . . ?
C45 N10 C44 N9 178.0(10) . . . . ?
C45 C46 C47 C48 -175.1(12) . . . . ?
C45 C46 C51 C50 177.6(12) . . . . ?
C46 C47 C48 C49 0(2) . . . . ?
C47 C46 C51 C50 5(2) . . . . ?
C47 C48 C49 C50 1(2) . . . . ?
C47 C48 C49 C52 175.2(11) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C48 C49 C52 N6 108.2(15) . . . 2_656 ?
C49 C50 C51 C46 -4(2) . . . . ?
C50 C49 C52 N6 -77.8(18) . . . 2_656 ?
C51 C46 C47 C48 -3(2) . . . . ?
C52 N6 C31 S3 -9(2) 2_656 . . . ?
C52 N6 C31 N7 173.5(13) 2_656 . . . ?
C52 C49 C50 C51 -172.5(12) . . . . ?
C53 C36 C37 C32 -178.6(11) . . . . ?
C57 C41 C42 C43 177.4(10) . . . . ?
N12 C87 C88 C89 -168.6(12) . . . . ?
N12 C91 C92 C93 -166.5(12) . . . . ?
N12 C95 C96 C97 179.2(12) . . . . ?
N12 C99 C100 C101 166.2(14) . . . . ?
C87 N12 C91 C92 67.5(15) . . . . ?
C87 N12 C95 C96 -62.0(15) . . . . ?
C87 N12 C99 C100 -178.7(14) . . . . ?
C87 C88 C89 C90 -170.8(13) . . . . ?
C91 N12 C87 C88 71.2(14) . . . . ?
C91 N12 C95 C96 177.9(13) . . . . ?
C91 N12 C99 C100 -59.4(17) . . . . ?
C91 C92 C93 C94 -161.9(16) . . . . ?
C95 N12 C87 C88 -47.7(15) . . . . ?
C95 N12 C91 C92 -171.2(13) . . . . ?
C95 N12 C99 C100 59.4(17) . . . . ?
C95 C96 C97 C98 -65(2) . . . . ?
C99 N12 C87 C88 -169.1(13) . . . . ?
C99 N12 C91 C92 -50.7(16) . . . . ?
C99 N12 C95 C96 57.7(15) . . . . ?
C99 C100 C101 C102 172.6(19) . . . . ?
N11 C71 C72 C73 132.9(12) . . . . ?
N11 C75 C76 C77 179.7(11) . . . . ?
N11 C79 C80 C81 172.4(11) . . . . ?
N11 C83 C84 C85 -173.1(12) . . . . ?
C71 N11 C75 C76 61.3(14) . . . . ?
C71 N11 C79 C80 173.1(12) . . . . ?
C71 N11 C83 C84 -57.1(15) . . . . ?
C71 C72 C73 C74 173.2(13) . . . . ?
C75 N11 C71 C72 57.5(13) . . . . ?
C75 N11 C79 C80 -65.2(14) . . . . ?
C75 N11 C83 C84 -177.8(12) . . . . ?
C75 C76 C77 C78 -177.5(12) . . . . ?
C79 N11 C71 C72 179.3(11) . . . . ?
C79 N11 C75 C76 -57.9(14) . . . . ?
C79 N11 C83 C84 60.2(15) . . . . ?
C79 C80 C81 C82 168.4(15) . . . . ?
C83 N11 C71 C72 -60.9(13) . . . . ?
C83 N11 C75 C76 -179.5(12) . . . . ?
C83 N11 C79 C80 54.5(15) . . . . ?
C83 C84 C85 C86 73.7(18) . . . . ?
O1 C61 C62 C63 -175.5(13) . . . . ?
O2 C61 C62 C63 1(2) . . . . ?
C61 C62 C63 C64 168.9(13) . . . . ?
C62 C63 C64 C65 168.8(13) . . . . ?
C63 C64 C65 C64 66.0(9) . . . 2_656 ?
O3 C66 C67 C68 24(4) . . . . ?
O4 C66 C67 C68 -152(3) . . . . ?
C66 C67 C68 C69 177(2) . . . . ?
C67 C68 C69 C70 179.9(17) . . . . ?
C68 C69 C70 C69 61.3(12) . . . 2_656 ?

loop_
_audit_author_email
stuart.berry@sydney.edu.au
?
kate.jolliffe@sydney.edu.au
_olex2_date_sample_data_collection 2019-02-21
_olex2_date_sample_submission    2019-02-14
_olex2_exptl_crystal_mounting_method 'in paratone-N on a micromount'
_olex2_submission_original_sample_id 'SB-1-100 plus TBA(2) Azelate'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kaj19_s1746_sq
_database_code_depnum_ccdc_archive 'CCDC 1954832'
loop_
_audit_author_name
_audit_author_address
'William Lewis'
;University of Sydney
Australia
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_sydney_internal_submission_code kaj19_s1746
_sydney_internal_submission_date 2019-02-15
_sydney_internal_submission_number s1746
_sydney_internal_client_code     SNB
_sydney_internal_client_email    stuart.berry@sydney.edu.au
_sydney_internal_client_name     'Stuart Berry'
_sydney_internal_supervisor_code kaj
_sydney_internal_supervisor_name 'Kate Jolliffe'
_sydney_internal_collection_date 2019-02-25
_sydney_internal_collection_user wlew0588
_sydney_internal_process_date    2019-02-26
_sydney_internal_process_user    wlew0588
_sydney_internal_solution_date   2019-03-01
_sydney_internal_solution_user   wlew0588
_sydney_internal_refine_date     2019-03-05
_sydney_internal_refine_user     wlew0588
_sydney_internal_check_and_archive_date 2019-03-05
_sydney_internal_check_user      wlew0588
_refine_special_details          
;
This large multi-component structure had weakly diffracting crystals, and so a 
number of strategies were implemented to model the structure. 

The structure consists of two macrocyles, bridged by hydrogen-bonded malonate 
di-anions. The charge balance of the structure is accounted for by tetrabutyl 
ammonium (TBA) cations - there is three fully occupied TBA cations and two which 
are disordered across a centre of symmetry, which are modelled as half-occupied, 
giving a total of four positive charges. One of the TBA cations occupies the cleft 
between the carbazole ring systems of the macrocycles. The cleft at the other end 
of the macrocyle pair is smaller, and is occupied by a dimethyl sulfoxide (DMSO) 
molecule, which is the solvent used for crystallisation. There is two additional 
DMSO molecules present, one of which occupies a position adjacent to one of the 
disordered TBA cations across the centre of symmetry, and the disorder consists of 
these two moieties swapping positions.

The molecules were organized into residues, and SHELXL SAME restraints were employed 
to restrain each set of molecules to be equivalent. Additional restraints (SHELXL 
SADI restraints) were added to restrain any additional internal symmetry of the 
molecules. It was necessary to add anti-bumping restraints to remove close intra- 
and inter-molecular H-H contacts. Addition of the anti-bumping restraints caused a 
conflict, and removed the effect of the SHELXL SAME restraints previously applied, 
so the full list of SADI restraints was generated (by included the command SADI in 
the SHELXL refinement), and then these were used in place of the previous set of 
combined SAME and SADI restraints. The effect of these restraints is to restrain to 
be approximately equal all equivalent 1,2- and 1,3-distances within the structure.

One of t-butyl groups of macrocyle 1 (C58-C60) is rotationally disordered. The 
occupancies of two components were refined competitively, converging to a ratio 
of 0.57:0.43. The bonds and angles of the disordered atoms were restrained to be 
approximately to each other and the ordered equivalents.

There was not strong evidence that the COO- groups of the malonate di-anions were 
localised, so they were assumed to have delocalied COO- groups, hence all C-O bond 
distances and angles were restrained to be approximately equal for these groups.

For the DMSO molecule in the cleft between the two macrocyles, one of the two carbon 
atoms could not be sensibly refined aniostrolpically, and so was refined 
isotropically.

The other two DMSO molecules have more spatial freedom, resulting in disorder for 
both of the central sulphur atom. The occupancies of each were refined competitively, 
convering to ratios of 0.54:0.46 and 0.28:0.22. All equivalent bond lengths of the 
disordered atoms were restrained to be approxmately equal.

Enhanced rigid bond and simlarity restraints were applied to the thermal parameters 
of all non-hydrogen atoms.

There was a small region of disordered solvent that could not be sensibly modelled, 
so the structure was treated to PLATON SQUEEZE to account for the electron density 
in this region. The solvent volumes and electron counts were consistent with three 
additional molecules of water (present in small amounts in the DMSO) per unit cell. 
These molecules have been included in the formula and calculation of derived 
parameters.
;
_vrf_PLAT020_kaj19_s1746_sq      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.247 Report
RESPONSE: The crystal was weakly diffracting, with a diffraction limit of 
approximately 1\%A. Data was included to 0.84 \%A, which has impacted the 
quality of data and refinement statistics.
;
_vrf_PLAT026_kaj19_s1746_sq      
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        35% Check 
RESPONSE: The crystal was weakly diffracting, with a diffraction limit of 
approximately 1\%A. Data was included to 0.84 \%A, which has resulted in a 
low ratio of observed to unique reflections.
;
_vrf_PLAT082_kaj19_s1746_sq      
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The crystal was weakly diffracting, with a diffraction limit of 
approximately 1\%A. Data was included to 0.84 \%A, which has impacted the 
quality of data and refinement statistics.
;
_vrf_PLAT084_kaj19_s1746_sq      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: The crystal was weakly diffracting, with a diffraction limit of 
approximately 1\%A. Data was included to 0.84 \%A, which has impacted the 
quality of data and refinement statistics.
;
_vrf_PLAT340_kaj19_s1746_sq      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01324 Ang.  
RESPONSE: The crystal was weakly diffracting, with a diffraction limit of 
approximately 1\%A. Data was included to 0.84 \%A, which has impacted the 
quality of data and refinement statistics.
;
_vrf_RINTA01_kaj19_s1746_sq      
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was weakly diffracting, with a diffraction limit of 
approximately 1\%A. Data was included to 0.84 \%A, which has impacted the 
quality of data and refinement statistics.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 90 2 ' '
2 0.000 0.000 0.500 71 0 ' '
3 0.220 0.853 0.246 64 6 H2O
4 0.296 0.265 0.282 9 0 ' '
5 0.368 0.509 0.756 8 0 ' '
6 0.500 0.500 0.500 47 10 H2O
7 0.444 0.083 0.070 7 0 ' '
8 0.444 0.491 0.218 7 0 ' '
9 0.555 0.509 0.782 7 0 ' '
10 0.555 0.917 0.929 7 0 ' '
11 0.632 0.491 0.244 8 0 ' '
12 0.780 0.147 0.754 64 6 H2O
13 0.703 0.735 0.718 9 0 ' '

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C3 H2 O4), 4(C16 H36 N), 2.5(C2 H6 O S), C60 H71 N10 S4, C60 H70 N10 S4'
_chemical_formula_sum            'C195 H307 N24 O12 S10.50'
_chemical_formula_weight         3516.26
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   15.483(4)
_cell_length_b                   22.547(6)
_cell_length_c                   30.092(7)
_cell_angle_alpha                100.331(5)
_cell_angle_beta                 91.268(5)
_cell_angle_gamma                100.461(6)
_cell_volume                     10147(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6029
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.40
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1405 before and 0.0848 after correction. The Ratio of minimum to maximum transmission is 0.7732. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3818
_exptl_crystal_recrystallization_method 'crystallised from DMSO'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2465
_diffrn_reflns_av_unetI/netI     0.2623
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            205681
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         0.689
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Nonius APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'mirror optics'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'FR591 rotating anode source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12720
_reflns_number_total             35875
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2406
_refine_ls_number_reflns         35875
_refine_ls_number_restraints     7917
_refine_ls_R_factor_all          0.3255
_refine_ls_R_factor_gt           0.1516
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_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          0.3601
_refine_ls_wR_factor_ref         0.4546
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O1_3-C2_3 \\sim O3_3-C2_3 \\sim O4_3-C2_3 \\sim O2_3-C2_3 \\sim O1_4-C2_4
\\sim O2_4-C2_4 \\sim O3_4-
 C2_4 \\sim O4_4-C2_4
 with sigma of 0.02
 O2_3-C1_3 \\sim O4_3-C3_3 \\sim O3_3-C3_3 \\sim O1_3-C1_3 \\sim O1_4-C1_4
\\sim O2_4-C1_4 \\sim O3_4-
 C3_4 \\sim O4_4-C3_4
 with sigma of 0.02
 O1_4-O2_4 \\sim O1_3-O2_3 \\sim O3_3-O4_3 \\sim O3_4-O4_4
 with sigma of 0.02
 C2_4-C3_4 \\sim C2_3-C3_3 \\sim C1_4-C2_4 \\sim C1_3-C2_3
 with sigma of 0.02
 C1_4-C3_4 \\sim C1_3-C3_3
 with sigma of 0.02
 C57_1-C57_1 \\sim C57_1-C57_1 \\sim C57_1-C57_1 \\sim C45_1-C46_1 \\sim
C45_1-C47_1 \\sim C45_1-
 C48_1 \\sim C49_1-C50_1 \\sim C49_1-C51_1 \\sim C49_1-C52_1 \\sim C53_1-C54_1
\\sim C53_1-C55_1 ~
 C53_1-C56_1 \\sim C45_2-C46_2 \\sim C45_2-C47_2 \\sim C45_2-C48_2 \\sim
C49_2-C50_2 \\sim C49_2-
 C51_2 \\sim C49_2-C52_2 \\sim C53_2-C54_2 \\sim C53_2-C55_2 \\sim C53_2-C56_2
\\sim C57_2-C58_2 ~
 C57_2-C59_2 \\sim C57_2-C60_2
 with sigma of 0.02
 C8_2-C13_2 \\sim C30_2-C35_2 \\sim C25_2-C26_2 \\sim C30_1-C35_1 \\sim
C25_1-C26_1 \\sim C8_1-
 C13_1 \\sim C3_1-C4_1 \\sim C3_2-C4_2
 with sigma of 0.02
 C31_1-C36_1 \\sim C23_1-C24_1 \\sim C9_1-C14_1 \\sim C1_1-C2_1 \\sim C1_2-C2_2
\\sim C9_2-C14_2 ~
 C23_2-C24_2 \\sim C31_2-C36_2
 with sigma of 0.02
 N2_1-C3_1 \\sim N9_1-C30_1 \\sim N7_1-C25_1 \\sim N2_2-C3_2 \\sim N7_2-C25_2
\\sim N9_2-C30_2 ~
 N4_1-C8_1 \\sim N4_2-C8_2
 with sigma of 0.02
 C24_1-C26_1 \\sim C31_1-C35_1 \\sim C9_1-C13_1 \\sim C2_1-C4_1 \\sim C2_2-C4_2
\\sim C9_2-C13_2 ~
 C24_2-C26_2 \\sim C31_2-C35_2
 with sigma of 0.02
 C9_1-C11_1 \\sim C31_1-C33_1 \\sim C24_1-C28_1 \\sim C2_1-C6_1 \\sim C2_2-C6_2
\\sim C9_2-C11_2 ~
 C24_2-C28_2 \\sim C31_2-C33_2
 with sigma of 0.02
 C25_1-C29_1 \\sim C3_1-C7_1 \\sim C30_1-C32_1 \\sim C8_1-C10_1 \\sim C3_2-C7_2
\\sim C8_2-C10_2 ~
 C25_2-C29_2 \\sim C30_2-C32_2
 with sigma of 0.02
 N8_1-C26_1 \\sim N8_1-C35_1 \\sim N3_1-C13_1 \\sim N3_1-C4_1 \\sim N3_2-C4_2
\\sim N3_2-C13_2 ~
 N8_2-C26_2 \\sim N8_2-C35_2
 with sigma of 0.02
 C27_1-C35_1 \\sim C4_1-C12_1 \\sim C5_1-C13_1 \\sim C26_1-C34_1 \\sim
C4_2-C12_2 \\sim C5_2-C13_2
 \\sim C26_2-C34_2 \\sim C27_2-C35_2
 with sigma of 0.02
 C27_1-C29_1 \\sim C10_1-C12_1 \\sim C32_1-C34_1 \\sim C5_1-C7_1 \\sim
C5_2-C7_2 \\sim C10_2-C12_2
 \\sim C27_2-C29_2 \\sim C32_2-C34_2
 with sigma of 0.02
 C29_1-C53_1 \\sim C32_1-C57_1 \\sim C7_1-C45_1 \\sim C10_1-C49_1 \\sim
C7_2-C45_2 \\sim C10_2-
 C49_2 \\sim C29_2-C53_2 \\sim C32_2-C57_2
 with sigma of 0.02
 C6_1-C46_1 \\sim C11_1-C52_1 \\sim C28_1-C54_1 \\sim C28_1-C55_1 \\sim
C28_1-C56_1 \\sim C33_1-
 C33_1 \\sim C33_1-C33_1 \\sim C33_1-C33_1 \\sim C6_1-C47_1 \\sim C6_1-C48_1
\\sim C11_1-C50_1 ~
 C11_1-C51_1 \\sim C6_2-C46_2 \\sim C6_2-C47_2 \\sim C6_2-C48_2 \\sim
C11_2-C50_2 \\sim C11_2-C51_2
 \\sim C11_2-C52_2 \\sim C28_2-C54_2 \\sim C28_2-C55_2 \\sim C28_2-C56_2 \\sim
C33_2-C58_2 \\sim C33_2-
 C59_2 \\sim C33_2-C60_2
 with sigma of 0.02
 N4_1-C14_1 \\sim N4_2-C14_2 \\sim N7_2-C23_2 \\sim N9_2-C36_2 \\sim N2_2-C1_2
\\sim N2_1-C1_1 ~
 N7_1-C23_1 \\sim N9_1-C36_1
 with sigma of 0.02
 C18_1-C19_1 \\sim C19_1-C20_1 \\sim C16_1-C21_1 \\sim C40_1-C41_1 \\sim
C41_1-C42_1 \\sim C38_1-
 C43_1 \\sim C38_1-C39_1 \\sim C18_2-C19_2 \\sim C19_2-C20_2 \\sim C16_2-C21_2
\\sim C38_2-C39_2 ~
 C40_2-C41_2 \\sim C41_2-C42_2 \\sim C38_2-C43_2
 with sigma of 0.02
 C12_2-C13_2 \\sim C34_2-C35_2 \\sim C26_2-C27_2 \\sim C26_1-C27_1 \\sim
C4_2-C5_2 \\sim C12_1-
 C13_1 \\sim C34_1-C35_1 \\sim C4_1-C5_1
 with sigma of 0.02
 C32_1-C33_1 \\sim C6_1-C7_1 \\sim C6_2-C7_2 \\sim C10_2-C11_2 \\sim
C28_2-C29_2 \\sim C32_2-C33_2
 \\sim C10_1-C11_1 \\sim C28_1-C29_1
 with sigma of 0.02
 C47_1-C48_1 \\sim C55_1-C56_1 \\sim C54_1-C56_1 \\sim C46_1-C48_1 \\sim
C50_1-C51_1 \\sim C51_1-
 C52_1 \\sim C50_1-C52_1 \\sim C54_1-C55_1 \\sim C46_1-C47_1 \\sim C46_2-C47_2
\\sim C46_2-C48_2 ~
 C47_2-C48_2 \\sim C50_2-C51_2 \\sim C50_2-C52_2 \\sim C51_2-C52_2 \\sim
C54_2-C55_2 \\sim C54_2-
 C56_2 \\sim C55_2-C56_2 \\sim C58_2-C59_2 \\sim C58_2-C60_2 \\sim C59_2-C60_2
 with sigma of 0.02
 C20_1-C21_1 \\sim C39_2-C40_2 \\sim C42_2-C43_2 \\sim C42_1-C43_1 \\sim
C17_1-C18_1 \\sim C17_2-
 C18_2 \\sim C39_1-C40_1 \\sim C20_2-C21_2
 with sigma of 0.02
 N10_2-C37_2 \\sim N5_2-C15_2 \\sim N6_2-C22_2 \\sim N5_1-C15_1 \\sim
N1_2-C44_2 \\sim N1_1-C44_1
 \\sim N10_1-C37_1 \\sim N6_1-C22_1
 with sigma of 0.02
 C31_2-C32_2 \\sim C24_1-C29_1 \\sim C2_2-C7_2 \\sim C9_2-C10_2 \\sim
C31_1-C32_1 \\sim C9_1-C10_1
 \\sim C2_1-C7_1 \\sim C24_2-C29_2
 with sigma of 0.02
 N8_2-C25_2 \\sim N8_1-C30_1 \\sim N3_2-C3_2 \\sim N3_2-C8_2 \\sim N3_1-C3_1
\\sim N3_1-C8_1 ~
 N8_1-C25_1 \\sim N8_2-C30_2
 with sigma of 0.02
 C42_1-C44_1 \\sim C15_1-C21_1 \\sim C20_1-C22_1 \\sim C18_1-C22_1 \\sim
C37_1-C39_1 \\sim C37_1-
 C43_1 \\sim C40_1-C44_1 \\sim C15_1-C17_1 \\sim C15_2-C17_2 \\sim C15_2-C21_2
\\sim C18_2-C22_2 ~
 C20_2-C22_2 \\sim C37_2-C39_2 \\sim C37_2-C43_2 \\sim C40_2-C44_2 \\sim
C42_2-C44_2
 with sigma of 0.02
 S4_2-C36_2 \\sim S3_2-C23_2 \\sim S3_1-C23_1 \\sim S1_1-C1_1 \\sim S2_1-C14_1
\\sim S1_2-C1_2 ~
 S2_2-C14_2 \\sim S4_1-C36_1
 with sigma of 0.02
 C2_2-C3_2 \\sim C30_1-C31_1 \\sim C2_1-C3_1 \\sim C24_2-C25_2 \\sim C8_2-C9_2
\\sim C8_1-C9_1 ~
 C30_2-C31_2 \\sim C24_1-C25_1
 with sigma of 0.02
 C17_1-C19_1 \\sim C16_1-C18_1 \\sim C38_1-C40_1 \\sim C38_1-C42_1 \\sim
C39_1-C41_1 \\sim C41_1-
 C43_1 \\sim C19_1-C21_1 \\sim C16_1-C20_1 \\sim C16_2-C18_2 \\sim C17_2-C19_2
\\sim C16_2-C20_2 ~
 C19_2-C21_2 \\sim C38_2-C40_2 \\sim C39_2-C41_2 \\sim C38_2-C42_2 \\sim
C41_2-C43_2
 with sigma of 0.02
 N10_1-C36_1 \\sim N1_1-C1_1 \\sim N6_1-C23_1 \\sim N5_1-C14_1 \\sim N6_2-C23_2
\\sim N5_2-C14_2 ~
 N1_2-C1_2 \\sim N10_2-C36_2
 with sigma of 0.02
 C6_2-C45_2 \\sim C28_2-C53_2 \\sim C33_2-C57_2 \\sim C11_2-C49_2 \\sim
C11_1-C49_1 \\sim C28_1-
 C53_1 \\sim C33_1-C57_1 \\sim C6_1-C45_1
 with sigma of 0.02
 N10_1-C38_1 \\sim N6_1-C19_1 \\sim N5_1-C16_1 \\sim N1_1-C41_1 \\sim
N5_2-C16_2 \\sim N6_2-C19_2
 \\sim N10_2-C38_2 \\sim N1_2-C41_2
 with sigma of 0.02
 N7_1-C29_1 \\sim N9_1-C32_1 \\sim N2_1-C7_1 \\sim N4_1-C10_1 \\sim N2_2-C7_2
\\sim N4_2-C10_2 ~
 N7_2-C29_2 \\sim N9_2-C32_2
 with sigma of 0.02
 C41_1-C44_1 \\sim C37_2-C38_2 \\sim C15_2-C16_2 \\sim C19_2-C22_2 \\sim
C15_1-C16_1 \\sim C41_2-
 C44_2 \\sim C19_1-C22_1 \\sim C37_1-C38_1
 with sigma of 0.02
 C5_1-C6_1 \\sim C33_1-C34_1 \\sim C11_1-C12_1 \\sim C27_1-C28_1 \\sim
C27_2-C28_2 \\sim C5_2-C6_2
 \\sim C33_2-C34_2 \\sim C11_2-C12_2
 with sigma of 0.02
 N9_2-C31_2 \\sim N2_2-C2_2 \\sim N4_2-C9_2 \\sim N2_1-C2_1 \\sim N4_1-C9_1
\\sim N7_2-C24_2 ~
 N9_1-C31_1 \\sim N7_1-C24_1
 with sigma of 0.02
 N3_2-C9_2 \\sim N3_1-C9_1 \\sim N8_1-C24_1 \\sim N8_1-C31_1 \\sim N8_2-C31_2
\\sim N8_2-C24_2 ~
 N3_1-C2_1 \\sim N3_2-C2_2
 with sigma of 0.02
 C26_1-C28_1 \\sim C33_1-C35_1 \\sim C26_2-C28_2 \\sim C11_1-C13_1 \\sim
C11_2-C13_2 \\sim C33_2-
 C35_2 \\sim C4_1-C6_1 \\sim C4_2-C6_2
 with sigma of 0.02
 C30_1-C34_1 \\sim C8_1-C12_1 \\sim C3_1-C5_1 \\sim C25_1-C27_1 \\sim C3_2-C5_2
\\sim C30_2-C34_2
 \\sim C25_2-C27_2 \\sim C8_2-C12_2
 with sigma of 0.02
 S3_1-N6_1 \\sim S2_1-N5_1 \\sim S4_1-N10_1 \\sim S3_2-N6_2 \\sim S1_1-N1_1
\\sim S1_2-N1_2 \\sim S2_2-
 N5_2 \\sim S4_2-N10_2
 with sigma of 0.02
 N9_1-N10_1 \\sim N4_1-N5_1 \\sim N6_1-N7_1 \\sim N1_1-N2_1 \\sim N6_2-N7_2
\\sim N9_2-N10_2 ~
 N1_2-N2_2 \\sim N4_2-N5_2
 with sigma of 0.02
 S1_1-N2_1 \\sim S2_1-N4_1 \\sim S4_1-N9_1 \\sim S3_1-N7_1 \\sim S4_2-N9_2
\\sim S2_2-N4_2 \\sim S1_2-
 N2_2 \\sim S3_2-N7_2
 with sigma of 0.02
 C17_1-C21_1 \\sim C18_1-C20_1 \\sim C18_2-C20_2 \\sim C40_1-C42_1 \\sim
C17_2-C21_2 \\sim C40_2-
 C42_2 \\sim C39_1-C43_1 \\sim C39_2-C43_2
 with sigma of 0.02
 C14_2-C15_2 \\sim C14_1-C15_1 \\sim C1_1-C44_1 \\sim C36_1-C37_1 \\sim
C22_1-C23_1 \\sim C1_2-
 C44_2 \\sim C22_2-C23_2 \\sim C36_2-C37_2
 with sigma of 0.02
 C26_1-C30_1 \\sim C25_1-C35_1 \\sim C3_1-C13_1 \\sim C4_1-C8_1 \\sim
C25_2-C35_2 \\sim C4_2-C8_2
 \\sim C26_2-C30_2 \\sim C3_2-C13_2
 with sigma of 0.02
 C27_2-C53_2 \\sim C27_1-C53_1 \\sim C34_1-C57_1 \\sim C12_1-C49_1 \\sim
C5_1-C45_1 \\sim C12_2-
 C49_2 \\sim C5_2-C45_2 \\sim C34_2-C57_2
 with sigma of 0.02
 C16_2-C17_2 \\sim C16_1-C17_1
 with sigma of 0.02
 C26_2-C35_2 \\sim C26_1-C35_1 \\sim C4_1-C13_1 \\sim C4_2-C13_2
 with sigma of 0.02
 C25_1-C30_1 \\sim C3_1-C8_1 \\sim C25_2-C30_2 \\sim C3_2-C8_2
 with sigma of 0.02
 C1_5-C5_5 \\sim C1_6-C13_6 \\sim C5_6-C13_6 \\sim C9_6-C13_6 \\sim C1_7-C5_7
\\sim C1_7-C9_7 ~
 C5_7-C9_7 \\sim C1_7-C13_7 \\sim C5_7-C13_7 \\sim C9_7-C13_7 \\sim C1_5-C9_5
\\sim C1_5-C13_5 ~
 C5_5-C9_5 \\sim C5_5-C13_5 \\sim C9_5-C13_5 \\sim C1_6-C5_6 \\sim C1_6-C9_6
\\sim C5_6-C9_6
 with sigma of 0.02
 C6_5-C8_5 \\sim C14_5-C16_5 \\sim C10_5-C12_5 \\sim C2_6-C4_6 \\sim C6_6-C8_6
\\sim C10_7-C12_7 ~
 C6_7-C8_7 \\sim C10_6-C12_6 \\sim C14_6-C16_6 \\sim C14_7-C16_7 \\sim
C2_7-C4_7 \\sim C2_5-C4_5
 with sigma of 0.02
 C13_6-C14_6 \\sim C13_7-C14_7 \\sim C9_7-C10_7 \\sim C9_5-C10_5 \\sim
C1_5-C2_5 \\sim C1_6-C2_6 ~
 C5_6-C6_6 \\sim C9_6-C10_6 \\sim C5_7-C6_7 \\sim C1_7-C2_7 \\sim C5_5-C6_5
\\sim C13_5-C14_5
 with sigma of 0.02
 C9_7-C11_7 \\sim C9_6-C11_6 \\sim C9_5-C11_5 \\sim C5_5-C7_5 \\sim C13_5-C15_5
\\sim C1_5-C3_5 ~
 C13_6-C15_6 \\sim C1_7-C3_7 \\sim C5_7-C7_7 \\sim C13_7-C15_7 \\sim C1_6-C3_6
\\sim C5_6-C7_6
 with sigma of 0.02
 N1_7-C2_7 \\sim N1_6-C2_6 \\sim N1_5-C14_5 \\sim N1_6-C6_6 \\sim N1_6-C10_6
\\sim N1_6-C14_6 ~
 N1_7-C6_7 \\sim N1_7-C10_7 \\sim N1_7-C14_7 \\sim N1_5-C2_5 \\sim N1_5-C6_5
\\sim N1_5-C10_5
 with sigma of 0.02
 N1_6-C9_6 \\sim N1_7-C1_7 \\sim N1_6-C1_6 \\sim N1_5-C9_5 \\sim N1_7-C9_7
\\sim N1_5-C5_5 \\sim N1_6-
 C5_6 \\sim N1_5-C13_5 \\sim N1_6-C13_6 \\sim N1_7-C5_7 \\sim N1_7-C13_7 \\sim
N1_5-C1_5
 with sigma of 0.02
 C6_6-C7_6 \\sim C6_7-C7_7 \\sim C10_6-C11_6 \\sim C10_7-C11_7 \\sim C2_7-C3_7
\\sim C6_5-C7_5 ~
 C2_5-C3_5 \\sim C10_5-C11_5 \\sim C2_6-C3_6 \\sim C14_5-C15_5 \\sim
C14_7-C15_7 \\sim C14_6-C15_6
 with sigma of 0.02
 C7_7-C8_7 \\sim C15_6-C16_6 \\sim C11_5-C12_5 \\sim C11_6-C12_6 \\sim
C11_7-C12_7 \\sim C15_7-
 C16_7 \\sim C15_5-C16_5 \\sim C7_5-C8_5 \\sim C3_6-C4_6 \\sim C3_7-C4_7 \\sim
C7_6-C8_6 \\sim C3_5-C4_5
 with sigma of 0.02
 C2_14-C2_14 \\sim S1_13-C2_13 \\sim S1_13-C1_13 \\sim C1_14-C1_14
 with sigma of 0.02
 O1_14-O1_14 \\sim S1_13-O1_13
 with sigma of 0.02
 O1_14-C1_14 \\sim O1_13-C1_13 \\sim O1_14-C2_14 \\sim O1_13-C2_13
 with sigma of 0.02
 C1_13-C2_13 \\sim C1_14-C2_14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.008 and sigma
for terminal atoms of 0.016
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=Sof(S1A)=1-FVAR(1)
 Sof(S1)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=FVAR(1)
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=Sof(S1A)=0.5*(1-
 FVAR(3))
 Sof(S1)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=0.5*FVAR(3)
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(3)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(3)
 Fixed Sof: N1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5)
 H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5)
 H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5) H10B(0.5)
 C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) N1(0.5) C1(0.5) H1A(0.5) H1B(0.5)
 C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5)
 H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5) C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) O1(0.5) C1(0.5)
 C2(0.5)
6.a Riding coordinates:
 N1(H1)
6.b Ternary CH refined with riding coordinates:
 C6(H6A)
6.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C2(H2A,H2B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B),
 C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C1(H1A,
 H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,
 H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C15(H15A,H15B), C22(H22A,H22B), C37(H37A,H37B), C44(H44A,H44B), C1(H1A,
 H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,
 H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C15(H15A,H15B), C22(H22A,H22B), C37(H37A,H37B), C44(H44A,H44B), C1(H1A,
 H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,
 H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B)
6.d Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C12(H12A,H12B,H12C), C1(H1A,H1B,H1C),
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C46(H46A,H46B,H46C), C52(H52A,H52B,H52C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C47(H47A,H47B,
 H47C), C58(H58A,H58B,H58C), C58A(H58D,H58E,H58F), C2(H2AA,H2AB,H2AC), C2(H2BD,
 H2BE,H2BF), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C1(H1AA,H1AB,H1AC),
 C1(H1BD,H1BE,H1BF), C2(H2AA,H2AB,H2AC)
6.e Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N8(H8), N9(H9), N10(H10),
 C5(H5A), C7(H7A), C10(H10A), C12(H12), C17(H17), C18(H18), C20(H20), C21(H21),
 C27(H27), C29(H29), C32(H32), C34(H34), C39(H39), C40(H40), C42(H42), C43(H43),
  N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N8(H8), N9(H9),
 N10(H10), C5(H5A), C7(H7A), C10(H10A), C12(H12), C17(H17), C18(H18), C20(H20),
 C21(H21), C27(H27), C29(H29), C32(H32), C34(H34), C39(H39), C40(H40), C42(H42),
  C43(H43)
6.f Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C),
 C16(H16A,H16B,H16C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
  C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C12(H12A,H12B,H12C), C46(H46A,
 H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C59A(H59D,H59E,H59F),
 C60A(H60D,H60E,H60F), C1(H1AA,H1AB,H1AC), C1(H1BD,H1BE,H1BF), C4(H4A,H4B,H4C),
 C8(H8A,H8B,H8C), C2(H2BD,H2BE,H2BF)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
O1_3 O 0.4707(5) 0.2991(3) 0.7897(2) 0.062(2) Uani 1 1 d D U . . .
O2_3 O 0.4216(5) 0.3496(3) 0.8499(2) 0.0568(19) Uani 1 1 d D U . . .
O3_3 O 0.2774(4) 0.3966(4) 0.7825(2) 0.062(2) Uani 1 1 d D U . . .
O4_3 O 0.3316(5) 0.3516(4) 0.7216(2) 0.078(2) Uani 1 1 d D U . . .
C1_3 C 0.4412(6) 0.3446(4) 0.8099(3) 0.044(2) Uani 1 1 d D U . . .
C2_3 C 0.4312(5) 0.3961(4) 0.7846(3) 0.045(2) Uani 1 1 d D U . . .
H2A_3 H 0.437506 0.435626 0.806024 0.054 Uiso 1 1 calc R . . . .
H2B_3 H 0.476779 0.400094 0.762192 0.054 Uiso 1 1 calc R . . . .
C3_3 C 0.3398(6) 0.3790(4) 0.7609(3) 0.045(2) Uani 1 1 d D U . . .
O1_4 O 0.6802(4) 0.5933(3) 0.7065(2) 0.0522(19) Uani 1 1 d D U . . .
O2_4 O 0.6252(4) 0.6279(3) 0.7706(2) 0.0546(19) Uani 1 1 d D U . . .
O3_4 O 0.5410(4) 0.6397(3) 0.6406(2) 0.0536(18) Uani 1 1 d D U . . .
O4_4 O 0.5028(4) 0.6929(3) 0.7033(2) 0.0473(17) Uani 1 1 d D U . . .
C1_4 C 0.6169(6) 0.6058(5) 0.7295(3) 0.045(2) Uani 1 1 d D U . . .
C2_4 C 0.5264(5) 0.5920(4) 0.7054(3) 0.042(2) Uani 1 1 d D U . . .
H2A_4 H 0.518230 0.552666 0.683616 0.051 Uiso 1 1 calc R . . . .
H2B_4 H 0.480162 0.588993 0.727500 0.051 Uiso 1 1 calc R . . . .
C3_4 C 0.5208(6) 0.6443(4) 0.6808(3) 0.044(2) Uani 1 1 d D U . . .
N1_5 N 0.5589(5) 0.7163(3) 0.9662(3) 0.0722(19) Uani 1 1 d D U . . .
C1_5 C 0.4715(6) 0.7329(4) 0.9517(3) 0.075(3) Uani 1 1 d D U . . .
H1A_5 H 0.474390 0.738108 0.919745 0.090 Uiso 1 1 calc R . . . .
H1B_5 H 0.423653 0.697513 0.952769 0.090 Uiso 1 1 calc R . . . .
C2_5 C 0.4466(7) 0.7887(5) 0.9785(4) 0.076(3) Uani 1 1 d D U . . .
H2A_5 H 0.486309 0.825471 0.972193 0.091 Uiso 1 1 calc R . . . .
H2B_5 H 0.454632 0.787926 1.011127 0.091 Uiso 1 1 calc R . . . .
C3_5 C 0.3528(7) 0.7935(5) 0.9681(4) 0.084(3) Uani 1 1 d D U . . .
H3A_5 H 0.343211 0.789234 0.934904 0.101 Uiso 1 1 calc R . . . .
H3B_5 H 0.313154 0.758966 0.977543 0.101 Uiso 1 1 calc R . . . .
C4_5 C 0.3291(8) 0.8506(6) 0.9899(4) 0.089(4) Uani 1 1 d D U . . .
H4A_5 H 0.337696 0.855122 1.022749 0.134 Uiso 1 1 calc GR . . . .
H4B_5 H 0.267232 0.850149 0.981895 0.134 Uiso 1 1 calc GR . . . .
H4C_5 H 0.366278 0.885078 0.979697 0.134 Uiso 1 1 calc GR . . . .
C5_5 C 0.5819(7) 0.6691(5) 0.9275(3) 0.086(3) Uani 1 1 d D U . . .
H5A_5 H 0.533673 0.632727 0.922455 0.104 Uiso 1 1 calc R . . . .
H5B_5 H 0.583927 0.686825 0.899624 0.104 Uiso 1 1 calc R . . . .
C6_5 C 0.6670(8) 0.6477(6) 0.9337(4) 0.101(3) Uani 1 1 d D U . . .
H6A_5 H 0.669226 0.633247 0.962842 0.121 Uiso 1 1 calc R . . . .
H6B_5 H 0.717237 0.681899 0.934055 0.121 Uiso 1 1 calc R . . . .
C7_5 C 0.6721(9) 0.5951(6) 0.8943(5) 0.116(4) Uani 1 1 d D U . . .
H7A_5 H 0.621238 0.561396 0.894266 0.140 Uiso 1 1 calc R . . . .
H7B_5 H 0.668482 0.609940 0.865432 0.140 Uiso 1 1 calc R . . . .
C8_5 C 0.7539(8) 0.5716(7) 0.8976(5) 0.141(5) Uani 1 1 d D U . . .
H8A_5 H 0.754828 0.538183 0.871962 0.212 Uiso 1 1 calc R . . . .
H8B_5 H 0.804294 0.604733 0.897128 0.212 Uiso 1 1 calc R . . . .
H8C_5 H 0.757076 0.556216 0.925946 0.212 Uiso 1 1 calc R . . . .
C9_5 C 0.5473(7) 0.6890(4) 1.0089(3) 0.071(2) Uani 1 1 d D U . . .
H9A_5 H 0.606125 0.685695 1.020603 0.085 Uiso 1 1 calc R . . . .
H9B_5 H 0.524145 0.718438 1.031924 0.085 Uiso 1 1 calc R . . . .
C10_5 C 0.4884(8) 0.6276(5) 1.0048(3) 0.078(3) Uani 1 1 d D U . . .
H10A_5 H 0.514511 0.596201 0.985120 0.093 Uiso 1 1 calc R . . . .
H10B_5 H 0.430544 0.628755 0.990659 0.093 Uiso 1 1 calc R . . . .
C11_5 C 0.4760(9) 0.6104(5) 1.0506(3) 0.084(3) Uani 1 1 d D U . . .
H11A_5 H 0.534595 0.612346 1.065266 0.101 Uiso 1 1 calc R . . . .
H11B_5 H 0.447635 0.641292 1.069528 0.101 Uiso 1 1 calc R . . . .
C12_5 C 0.4226(9) 0.5489(6) 1.0499(4) 0.099(4) Uani 1 1 d D U . . .
H12A_5 H 0.417677 0.541292 1.080894 0.149 Uiso 1 1 calc R . . . .
H12B_5 H 0.363727 0.546733 1.036290 0.149 Uiso 1 1 calc R . . . .
H12C_5 H 0.450842 0.517735 1.032021 0.149 Uiso 1 1 calc R . . . .
C13_5 C 0.6302(7) 0.7736(4) 0.9759(3) 0.073(3) Uani 1 1 d D U . . .
H13A_5 H 0.611151 0.803408 1.000199 0.087 Uiso 1 1 calc R . . . .
H13B_5 H 0.684056 0.762371 0.987695 0.087 Uiso 1 1 calc R . . . .
C14_5 C 0.6540(7) 0.8053(5) 0.9363(4) 0.081(3) Uani 1 1 d D U . . .
H14A_5 H 0.687900 0.780722 0.915225 0.097 Uiso 1 1 calc R . . . .
H14B_5 H 0.599654 0.808586 0.919738 0.097 Uiso 1 1 calc R . . . .
C15_5 C 0.7082(8) 0.8688(5) 0.9527(4) 0.094(3) Uani 1 1 d D U . . .
H15A_5 H 0.709719 0.892283 0.927852 0.112 Uiso 1 1 calc R . . . .
H15B_5 H 0.678763 0.890154 0.977938 0.112 Uiso 1 1 calc R . . . .
C16_5 C 0.7998(8) 0.8693(7) 0.9683(5) 0.107(4) Uani 1 1 d D U . . .
H16A_5 H 0.832753 0.911576 0.974608 0.161 Uiso 1 1 calc GR . . . .
H16B_5 H 0.827819 0.844613 0.944754 0.161 Uiso 1 1 calc GR . . . .
H16C_5 H 0.799418 0.851929 0.995970 0.161 Uiso 1 1 calc GR . . . .
N1_6 N 0.4209(5) 0.2676(3) 0.5153(2) 0.0645(19) Uani 1 1 d D U . . .
C1_6 C 0.4678(7) 0.2149(4) 0.5210(3) 0.066(2) Uani 1 1 d D U . . .
H1A_6 H 0.526798 0.232896 0.535871 0.079 Uiso 1 1 calc R . . . .
H1B_6 H 0.434566 0.191030 0.541785 0.079 Uiso 1 1 calc R . . . .
C2_6 C 0.4793(7) 0.1709(5) 0.4783(3) 0.066(3) Uani 1 1 d D U . . .
H2A_6 H 0.511778 0.193692 0.456702 0.079 Uiso 1 1 calc R . . . .
H2B_6 H 0.421057 0.150015 0.463854 0.079 Uiso 1 1 calc R . . . .
C3_6 C 0.5301(6) 0.1240(5) 0.4904(4) 0.068(3) Uani 1 1 d D U . . .
H3A_6 H 0.496993 0.102369 0.512452 0.081 Uiso 1 1 calc R . . . .
H3B_6 H 0.532773 0.093142 0.462800 0.081 Uiso 1 1 calc R . . . .
C4_6 C 0.6209(6) 0.1492(6) 0.5098(4) 0.075(3) Uani 1 1 d D U . . .
H4A_6 H 0.648799 0.180703 0.493278 0.112 Uiso 1 1 calc GR . . . .
H4B_6 H 0.654778 0.116162 0.507040 0.112 Uiso 1 1 calc GR . . . .
H4C_6 H 0.619128 0.167545 0.541740 0.112 Uiso 1 1 calc GR . . . .
C5_6 C 0.3262(5) 0.2422(5) 0.4977(3) 0.059(2) Uani 1 1 d D U . . .
H5A_6 H 0.301253 0.275480 0.487918 0.071 Uiso 1 1 calc R . . . .
H5B_6 H 0.326124 0.209800 0.470727 0.071 Uiso 1 1 calc R . . . .
C6_6 C 0.2669(6) 0.2156(5) 0.5312(3) 0.062(2) Uani 1 1 d D U . . .
H6A_6 H 0.253462 0.249127 0.554482 0.075 Uiso 1 1 calc R . . . .
H6B_6 H 0.296711 0.188829 0.546405 0.075 Uiso 1 1 calc R . . . .
C7_6 C 0.1818(6) 0.1785(5) 0.5061(4) 0.064(3) Uani 1 1 d D U . . .
H7A_6 H 0.134806 0.175483 0.527799 0.077 Uiso 1 1 calc R . . . .
H7B_6 H 0.163802 0.200535 0.482856 0.077 Uiso 1 1 calc R . . . .
C8_6 C 0.1903(7) 0.1165(4) 0.4842(3) 0.061(3) Uani 1 1 d D U . . .
H8A_6 H 0.133063 0.094036 0.470271 0.091 Uiso 1 1 calc GR . . . .
H8B_6 H 0.210222 0.094871 0.506781 0.091 Uiso 1 1 calc GR . . . .
H8C_6 H 0.233147 0.119084 0.460798 0.091 Uiso 1 1 calc GR . . . .
C9_6 C 0.4236(8) 0.3085(5) 0.5619(3) 0.081(3) Uani 1 1 d D U . . .
H9A_6 H 0.389881 0.284149 0.582209 0.097 Uiso 1 1 calc R . . . .
H9B_6 H 0.485466 0.319625 0.574139 0.097 Uiso 1 1 calc R . . . .
C10_6 C 0.3887(11) 0.3661(5) 0.5636(4) 0.108(3) Uani 1 1 d D U . . .
H10A_6 H 0.338572 0.359373 0.541080 0.129 Uiso 1 1 calc R . . . .
H10B_6 H 0.435023 0.399013 0.556491 0.129 Uiso 1 1 calc R . . . .
C11_6 C 0.3582(11) 0.3850(6) 0.6119(4) 0.142(4) Uani 1 1 d D U . . .
H11A_6 H 0.302380 0.357681 0.615909 0.171 Uiso 1 1 calc R . . . .
H11B_6 H 0.402992 0.380627 0.634471 0.171 Uiso 1 1 calc R . . . .
C12_6 C 0.3456(11) 0.4484(7) 0.6190(5) 0.213(7) Uani 1 1 d D U . . .
H12A_6 H 0.326321 0.460046 0.649627 0.319 Uiso 1 1 calc R . . . .
H12B_6 H 0.401138 0.475411 0.615353 0.319 Uiso 1 1 calc R . . . .
H12C_6 H 0.300734 0.452512 0.596829 0.319 Uiso 1 1 calc R . . . .
C13_6 C 0.4690(6) 0.3040(5) 0.4819(3) 0.082(3) Uani 1 1 d D U . . .
H13A_6 H 0.462180 0.276919 0.451715 0.098 Uiso 1 1 calc R . . . .
H13B_6 H 0.439136 0.338644 0.479572 0.098 Uiso 1 1 calc R . . . .
C14_6 C 0.5651(7) 0.3293(7) 0.4924(4) 0.105(3) Uani 1 1 d D U . . .
H14A_6 H 0.572877 0.357867 0.521889 0.126 Uiso 1 1 calc R . . . .
H14B_6 H 0.595878 0.295154 0.495189 0.126 Uiso 1 1 calc R . . . .
C15_6 C 0.6062(8) 0.3623(7) 0.4571(5) 0.124(4) Uani 1 1 d D U . . .
H15A_6 H 0.578929 0.398488 0.455863 0.148 Uiso 1 1 calc R . . . .
H15B_6 H 0.595023 0.334792 0.427124 0.148 Uiso 1 1 calc R . . . .
C16_6 C 0.7057(9) 0.3833(9) 0.4672(6) 0.175(7) Uani 1 1 d D U . . .
H16A_6 H 0.732811 0.397053 0.440804 0.262 Uiso 1 1 calc GR . . . .
H16B_6 H 0.731151 0.349001 0.474131 0.262 Uiso 1 1 calc GR . . . .
H16C_6 H 0.716831 0.417261 0.493262 0.262 Uiso 1 1 calc GR . . . .
S1_13 S 0.9339(4) 0.8744(3) 0.75547(18) 0.162(2) Uani 1 1 d D U . . .
O1_13 O 1.0134(8) 0.9002(6) 0.7331(4) 0.186(5) Uani 1 1 d D U . . .
C1_13 C 0.9058(12) 0.7986(6) 0.7353(6) 0.200(7) Uani 1 1 d D U . . .
H1A_13 H 0.853605 0.781423 0.749902 0.300 Uiso 1 1 calc R . . . .
H1B_13 H 0.892944 0.791584 0.702524 0.300 Uiso 1 1 calc R . . . .
H1C_13 H 0.954618 0.778508 0.741636 0.300 Uiso 1 1 calc R . . . .
C2_13 C 0.8499(8) 0.8994(7) 0.7284(5) 0.128(5) Uiso 1 1 d D U . . .
H2A_13 H 0.793507 0.884859 0.740627 0.193 Uiso 1 1 calc R . . . .
H2B_13 H 0.861699 0.944399 0.733518 0.193 Uiso 1 1 calc R . . . .
H2C_13 H 0.847562 0.883092 0.695843 0.193 Uiso 1 1 calc R . . . .
N1_9 N -0.0010(12) 0.4992(7) 0.5055(4) 0.094(3) Uani 0.5 1 d . U P A -1
C1_9 C 0.0790(12) 0.4794(8) 0.5252(7) 0.094(4) Uani 0.5 1 d . U P A -1
H1A_9 H 0.127134 0.484169 0.504237 0.113 Uiso 0.5 1 calc R . P A -1
H1B_9 H 0.099387 0.507481 0.554233 0.113 Uiso 0.5 1 calc R . P A -1
C2_9 C 0.0627(16) 0.4147(9) 0.5333(11) 0.094(5) Uani 0.5 1 d . U P A -1
H2A_9 H 0.053716 0.385960 0.503847 0.113 Uiso 0.5 1 calc R . P A -1
H2B_9 H 0.008302 0.407306 0.549770 0.113 Uiso 0.5 1 calc R . P A -1
C3_9 C 0.1380(15) 0.4019(9) 0.5602(8) 0.097(5) Uani 0.5 1 d . U P A -1
H3A_9 H 0.194100 0.421683 0.549532 0.116 Uiso 0.5 1 calc R . P A -1
H3B_9 H 0.135019 0.420337 0.592427 0.116 Uiso 0.5 1 calc R . P A -1
C4_9 C 0.1373(16) 0.3359(9) 0.5563(11) 0.098(7) Uani 0.5 1 d . U P A -1
H4A_9 H 0.187443 0.330006 0.574409 0.146 Uiso 0.5 1 calc R . P A -1
H4B_9 H 0.082449 0.316161 0.567487 0.146 Uiso 0.5 1 calc R . P A -1
H4C_9 H 0.141540 0.317507 0.524585 0.146 Uiso 0.5 1 calc R . P A -1
C5_9 C -0.0740(12) 0.4945(10) 0.5400(6) 0.109(4) Uani 0.5 1 d . U P A -1
H5A_9 H -0.077091 0.456082 0.552037 0.131 Uiso 0.5 1 calc R . P A -1
H5B_9 H -0.131743 0.493534 0.524852 0.131 Uiso 0.5 1 calc R . P A -1
C6_9 C -0.052(2) 0.5510(10) 0.5796(7) 0.122(5) Uani 0.5 1 d . U P A -1
H6A_9 H 0.010366 0.570431 0.579766 0.147 Uiso 0.5 1 calc R . P A -1
H6B_9 H -0.088425 0.581708 0.574977 0.147 Uiso 0.5 1 calc R . P A -1
C7_9 C -0.071(2) 0.5319(13) 0.6232(6) 0.129(6) Uani 0.5 1 d . U P A -1
H7A_9 H -0.126847 0.501944 0.619242 0.154 Uiso 0.5 1 calc R . P A -1
H7B_9 H -0.023861 0.510175 0.630833 0.154 Uiso 0.5 1 calc R . P A -1
C8_9 C -0.077(3) 0.5806(18) 0.6618(9) 0.124(10) Uani 0.5 1 d . U P A -1
H8A_9 H -0.039185 0.576565 0.687338 0.185 Uiso 0.5 1 calc GR . P A -1
H8B_9 H -0.137723 0.577022 0.670393 0.185 Uiso 0.5 1 calc GR . P A -1
H8C_9 H -0.056863 0.620681 0.653359 0.185 Uiso 0.5 1 calc GR . P A -1
C9_9 C 0.0230(13) 0.5669(7) 0.5011(8) 0.101(4) Uani 0.5 1 d . U P A -1
H9A_9 H 0.043087 0.591756 0.531276 0.121 Uiso 0.5 1 calc R . P A -1
H9B_9 H 0.072905 0.571655 0.481198 0.121 Uiso 0.5 1 calc R . P A -1
C10_9 C -0.0508(16) 0.5921(11) 0.4823(13) 0.104(5) Uani 0.5 1 d . U P A -1
H10A_9 H -0.080067 0.562742 0.455393 0.125 Uiso 0.5 1 calc R . P A -1
H10B_9 H -0.095031 0.596984 0.505270 0.125 Uiso 0.5 1 calc R . P A -1
C11_9 C -0.0170(15) 0.6528(11) 0.4693(11) 0.109(5) Uani 0.5 1 d . U P A -1
H11A_9 H 0.017050 0.680715 0.495534 0.131 Uiso 0.5 1 calc R . P A -1
H11B_9 H 0.023422 0.646993 0.444531 0.131 Uiso 0.5 1 calc R . P A -1
C12_9 C -0.0880(18) 0.6820(13) 0.4544(14) 0.114(8) Uani 0.5 1 d . U P A -1
H12A_9 H -0.063469 0.712986 0.436688 0.170 Uiso 0.5 1 calc GR . P A -1
H12B_9 H -0.114761 0.701733 0.480915 0.170 Uiso 0.5 1 calc GR . P A -1
H12C_9 H -0.132900 0.650741 0.435638 0.170 Uiso 0.5 1 calc GR . P A -1
C13_9 C -0.0323(12) 0.4601(9) 0.4598(4) 0.083(4) Uani 0.5 1 d . U P A -1
H13A_9 H -0.091674 0.466812 0.451791 0.100 Uiso 0.5 1 calc R . P A -1
H13B_9 H -0.037736 0.416344 0.462174 0.100 Uiso 0.5 1 calc R . P A -1
C14_9 C 0.0277(14) 0.4726(9) 0.4210(5) 0.074(4) Uani 0.5 1 d . U P A -1
H14A_9 H 0.022226 0.512557 0.413023 0.089 Uiso 0.5 1 calc R . P A -1
H14B_9 H 0.089776 0.474928 0.431037 0.089 Uiso 0.5 1 calc R . P A -1
C15_9 C 0.0032(13) 0.4233(9) 0.3808(5) 0.057(4) Uani 0.5 1 d . U P A -1
H15A_9 H 0.002028 0.383379 0.390377 0.069 Uiso 0.5 1 calc R . P A -1
H15B_9 H -0.057402 0.423927 0.369932 0.069 Uiso 0.5 1 calc R . P A -1
C16_9 C 0.0600(19) 0.4257(11) 0.3424(6) 0.046(5) Uani 0.5 1 d . U P A -1
H16A_9 H 0.051710 0.385051 0.322976 0.069 Uiso 0.5 1 calc GR . P A -1
H16B_9 H 0.121674 0.438483 0.353679 0.069 Uiso 0.5 1 calc GR . P A -1
H16C_9 H 0.044596 0.455370 0.324822 0.069 Uiso 0.5 1 calc GR . P A -1
S1_2 S 0.63645(18) 0.20256(16) 0.90284(11) 0.0690(10) Uani 1 1 d D U . . .
S2_2 S 0.2649(3) 0.41678(16) 0.95833(11) 0.0952(14) Uani 1 1 d D U . . .
S3_2 S 0.45409(19) 0.81407(13) 0.85665(9) 0.0523(8) Uani 1 1 d D U . . .
S4_2 S 0.94265(16) 0.56843(11) 0.80822(9) 0.0400(7) Uani 1 1 d D U . . .
N1_2 N 0.6178(4) 0.2739(3) 0.8442(3) 0.0424(18) Uani 1 1 d D U . . .
H1_2 H 0.592483 0.265507 0.817442 0.051 Uiso 1 1 d R . . . .
N2_2 N 0.4902(4) 0.2288(3) 0.8679(3) 0.0407(17) Uani 1 1 d D U . . .
H2_2 H 0.469341 0.253173 0.852440 0.049 Uiso 1 1 calc R . . . .
N3_2 N 0.3191(4) 0.2603(3) 0.8857(2) 0.0380(16) Uani 1 1 d D U . . .
H3_2 H 0.353001 0.290520 0.875964 0.046 Uiso 1 1 calc R . . . .
N4_2 N 0.2143(4) 0.3546(3) 0.8760(2) 0.0397(17) Uani 1 1 d D U . . .
H4_2 H 0.207620 0.353890 0.846797 0.048 Uiso 1 1 calc R . . . .
N5_2 N 0.2944(5) 0.4496(3) 0.8785(3) 0.051(2) Uani 1 1 d D U . . .
H5_2 H 0.280125 0.442991 0.849348 0.062 Uiso 1 1 calc R . . . .
N6_2 N 0.4172(4) 0.7276(3) 0.7825(2) 0.0433(18) Uani 1 1 d D U . . .
H6_2 H 0.429464 0.713890 0.754538 0.052 Uiso 1 1 calc R . . . .
N7_2 N 0.5576(4) 0.7796(3) 0.7899(3) 0.0448(18) Uani 1 1 d D U . . .
H7_2 H 0.562422 0.755567 0.763939 0.054 Uiso 1 1 calc R . . . .
N8_2 N 0.7263(4) 0.7415(3) 0.8111(2) 0.0315(16) Uani 1 1 d D U . . .
H8_2 H 0.688293 0.708191 0.799045 0.038 Uiso 1 1 calc R . . . .
N9_2 N 0.8189(5) 0.6371(3) 0.7989(2) 0.0431(18) Uani 1 1 d D U . . .
H9_2 H 0.762537 0.633865 0.791833 0.052 Uiso 1 1 calc R . . . .
N10_2 N 0.7965(4) 0.5421(3) 0.7556(2) 0.0366(17) Uani 1 1 d D U . . .
H10_2 H 0.747555 0.551597 0.746044 0.044 Uiso 1 1 calc R . . . .
C1_2 C 0.5786(5) 0.2358(4) 0.8699(3) 0.0383(19) Uani 1 1 d D U . . .
C2_2 C 0.4249(4) 0.1889(3) 0.8864(3) 0.0378(17) Uani 1 1 d D U . . .
C3_2 C 0.3436(4) 0.2075(3) 0.8931(3) 0.0374(17) Uani 1 1 d D U . . .
C4_2 C 0.2727(4) 0.1696(3) 0.9081(3) 0.0377(17) Uani 1 1 d D U . . .
C5_2 C 0.2827(5) 0.1130(3) 0.9172(3) 0.0404(19) Uani 1 1 d D U . . .
H5A_2 H 0.235042 0.087715 0.928141 0.048 Uiso 1 1 calc R . . . .
C6_2 C 0.3612(5) 0.0931(3) 0.9104(3) 0.0402(18) Uani 1 1 d D U . . .
H6A_2 H 0.381809 0.111127 0.942493 0.048 Uiso 1 1 calc R . . . .
C7_2 C 0.4312(5) 0.1329(3) 0.8950(3) 0.0395(19) Uani 1 1 d D U . . .
H7A_2 H 0.485537 0.119413 0.890387 0.047 Uiso 1 1 calc R . . . .
C8_2 C 0.2324(5) 0.2584(3) 0.8959(3) 0.0341(17) Uani 1 1 d D U . . .
C9_2 C 0.1790(5) 0.3001(3) 0.8924(3) 0.0377(17) Uani 1 1 d D U . . .
C10_2 C 0.0921(5) 0.2856(4) 0.9012(3) 0.042(2) Uani 1 1 d D U . . .
H10A_2 H 0.054668 0.313767 0.897994 0.051 Uiso 1 1 calc R . . . .
C11_2 C 0.0561(4) 0.2295(4) 0.9151(3) 0.0461(19) Uani 1 1 d D U . . .
C12_2 C 0.1114(5) 0.1897(4) 0.9198(3) 0.0390(19) Uani 1 1 d D U . . .
H12_2 H 0.089336 0.152541 0.929864 0.047 Uiso 1 1 calc R . . . .
C13_2 C 0.1997(4) 0.2031(3) 0.9101(3) 0.0354(17) Uani 1 1 d D U . . .
C14_2 C 0.2576(6) 0.4079(3) 0.9024(3) 0.044(2) Uani 1 1 d D U . . .
C15_2 C 0.3555(6) 0.5044(4) 0.8977(3) 0.059(2) Uani 1 1 d D U . . .
H15A_2 H 0.415878 0.495516 0.897472 0.071 Uiso 1 1 calc R . . . .
H15B_2 H 0.342340 0.518039 0.929494 0.071 Uiso 1 1 calc R . . . .
C16_2 C 0.3510(6) 0.5550(4) 0.8715(3) 0.052(2) Uani 1 1 d D U . . .
C17_2 C 0.4197(6) 0.5770(4) 0.8481(3) 0.051(2) Uani 1 1 d D U . . .
H17_2 H 0.471299 0.559626 0.847585 0.061 Uiso 1 1 calc R . . . .
C18_2 C 0.4158(6) 0.6243(4) 0.8249(3) 0.048(2) Uani 1 1 d D U . . .
H18_2 H 0.465215 0.639237 0.809146 0.058 Uiso 1 1 calc R . . . .
C19_2 C 0.3423(5) 0.6503(4) 0.8240(3) 0.0453(19) Uani 1 1 d D U . . .
C20_2 C 0.2728(5) 0.6268(4) 0.8470(3) 0.050(2) Uani 1 1 d D U . . .
H20_2 H 0.220448 0.643159 0.846918 0.060 Uiso 1 1 calc R . . . .
C21_2 C 0.2771(6) 0.5798(4) 0.8702(3) 0.052(2) Uani 1 1 d D U . . .
H21_2 H 0.227474 0.564359 0.885610 0.062 Uiso 1 1 calc R . . . .
C22_2 C 0.3354(5) 0.7007(4) 0.7983(3) 0.046(2) Uani 1 1 d D U . . .
H22A_2 H 0.293011 0.683968 0.771945 0.056 Uiso 1 1 calc R . . . .
H22B_2 H 0.311546 0.733266 0.818028 0.056 Uiso 1 1 calc R . . . .
C23_2 C 0.4767(5) 0.7728(4) 0.8080(3) 0.0387(19) Uani 1 1 d D U . . .
C24_2 C 0.6345(5) 0.8220(3) 0.8091(3) 0.0447(19) Uani 1 1 d D U . . .
C25_2 C 0.7099(4) 0.7999(3) 0.8183(3) 0.0366(18) Uani 1 1 d D U . . .
C26_2 C 0.7849(5) 0.8413(3) 0.8392(3) 0.0388(18) Uani 1 1 d D U . . .
C27_2 C 0.7865(5) 0.9035(3) 0.8485(4) 0.050(2) Uani 1 1 d D U . . .
H27_2 H 0.837178 0.930698 0.863336 0.060 Uiso 1 1 calc R . . . .
C28_2 C 0.7142(5) 0.9267(3) 0.8363(4) 0.062(2) Uani 1 1 d D U . . .
C29_2 C 0.6380(5) 0.8839(3) 0.8185(4) 0.059(2) Uani 1 1 d D U . . .
H29_2 H 0.586248 0.899011 0.812719 0.071 Uiso 1 1 calc R . . . .
C30_2 C 0.8119(5) 0.7432(3) 0.8258(3) 0.0336(17) Uani 1 1 d D U . . .
C31_2 C 0.8608(5) 0.6963(3) 0.8211(3) 0.0434(19) Uani 1 1 d D U . . .
C32_2 C 0.9472(5) 0.7128(3) 0.8361(4) 0.058(2) Uani 1 1 d D U . . .
H32_2 H 0.982035 0.681813 0.832590 0.070 Uiso 1 1 calc R . . . .
C33_2 C 0.9883(5) 0.7735(4) 0.8567(4) 0.060(2) Uani 1 1 d D U . . .
C34_2 C 0.9389(5) 0.8183(4) 0.8601(3) 0.043(2) Uani 1 1 d D U . . .
H34_2 H 0.963905 0.859391 0.873796 0.051 Uiso 1 1 calc R . . . .
C35_2 C 0.8518(4) 0.8035(3) 0.8435(3) 0.0373(18) Uani 1 1 d D U . . .
C36_2 C 0.8498(5) 0.5845(3) 0.7866(3) 0.0382(19) Uani 1 1 d D U . . .
C37_2 C 0.8145(6) 0.4831(3) 0.7372(3) 0.0379(19) Uani 1 1 d D U . . .
H37A_2 H 0.878250 0.487381 0.732536 0.045 Uiso 1 1 calc R . . . .
H37B_2 H 0.782891 0.468637 0.707193 0.045 Uiso 1 1 calc R . . . .
C38_2 C 0.7894(5) 0.4346(3) 0.7655(3) 0.0356(17) Uani 1 1 d D U . . .
C39_2 C 0.7225(6) 0.4373(4) 0.7953(3) 0.046(2) Uani 1 1 d D U . . .
H39_2 H 0.693552 0.471415 0.799329 0.055 Uiso 1 1 calc R . . . .
C40_2 C 0.6974(6) 0.3902(4) 0.8193(3) 0.046(2) Uani 1 1 d D U . . .
H40_2 H 0.650898 0.392607 0.839190 0.056 Uiso 1 1 calc R . . . .
C41_2 C 0.7377(5) 0.3406(4) 0.8150(3) 0.0440(19) Uani 1 1 d D U . . .
C42_2 C 0.8016(5) 0.3370(4) 0.7845(3) 0.0406(19) Uani 1 1 d D U . . .
H42_2 H 0.828920 0.302064 0.779589 0.049 Uiso 1 1 calc R . . . .
C43_2 C 0.8268(5) 0.3839(3) 0.7605(3) 0.0375(19) Uani 1 1 d D U . . .
H43_2 H 0.871878 0.380474 0.739752 0.045 Uiso 1 1 calc R . . . .
C44_2 C 0.7116(5) 0.2898(4) 0.8412(4) 0.053(2) Uani 1 1 d D U . . .
H44A_2 H 0.733687 0.252986 0.826401 0.063 Uiso 1 1 calc R . . . .
H44B_2 H 0.739842 0.302650 0.872146 0.063 Uiso 1 1 calc R . . . .
C45_2 C 0.3749(5) 0.0303(3) 0.9174(3) 0.046(2) Uani 1 1 d D U . . .
C46_2 C 0.4543(6) 0.0360(4) 0.9509(3) 0.063(3) Uani 1 1 d D U . . .
H46A_2 H 0.461798 -0.004988 0.954878 0.095 Uiso 1 1 calc R . . . .
H46B_2 H 0.507615 0.056650 0.938935 0.095 Uiso 1 1 calc R . . . .
H46C_2 H 0.444008 0.060061 0.980145 0.095 Uiso 1 1 calc R . . . .
C47_2 C 0.3926(7) -0.0070(4) 0.8720(3) 0.063(3) Uani 1 1 d D U . . .
H47A_2 H 0.402949 -0.047257 0.876368 0.095 Uiso 1 1 calc GR . . . .
H47B_2 H 0.444625 0.014841 0.859817 0.095 Uiso 1 1 calc GR . . . .
H47C_2 H 0.341617 -0.012499 0.850820 0.095 Uiso 1 1 calc GR . . . .
C48_2 C 0.2952(5) -0.0063(4) 0.9363(3) 0.058(3) Uani 1 1 d D U . . .
H48A_2 H 0.242636 -0.009065 0.916720 0.087 Uiso 1 1 calc GR . . . .
H48B_2 H 0.286641 0.014491 0.966890 0.087 Uiso 1 1 calc GR . . . .
H48C_2 H 0.305550 -0.047691 0.937198 0.087 Uiso 1 1 calc GR . . . .
C49_2 C -0.0430(5) 0.2144(4) 0.9205(3) 0.059(2) Uani 1 1 d D U . . .
C50_2 C -0.0685(7) 0.1576(5) 0.9417(4) 0.084(4) Uani 1 1 d D U . . .
H50A_2 H -0.132666 0.147667 0.942716 0.126 Uiso 1 1 calc GR . . . .
H50B_2 H -0.041652 0.165700 0.972526 0.126 Uiso 1 1 calc GR . . . .
H50C_2 H -0.047649 0.122915 0.923573 0.126 Uiso 1 1 calc GR . . . .
C51_2 C -0.0932(6) 0.2034(6) 0.8737(3) 0.087(4) Uani 1 1 d D U . . .
H51A_2 H -0.078182 0.240086 0.860157 0.130 Uiso 1 1 calc GR . . . .
H51B_2 H -0.156641 0.194830 0.877563 0.130 Uiso 1 1 calc GR . . . .
H51C_2 H -0.076460 0.168320 0.853911 0.130 Uiso 1 1 calc GR . . . .
C52_2 C -0.0741(7) 0.2676(5) 0.9504(4) 0.095(4) Uani 1 1 d D U . . .
H52A_2 H -0.058509 0.304791 0.937478 0.143 Uiso 1 1 calc R . . . .
H52B_2 H -0.138113 0.257650 0.952163 0.143 Uiso 1 1 calc R . . . .
H52C_2 H -0.045807 0.274539 0.980815 0.143 Uiso 1 1 calc R . . . .
C53_2 C 0.7146(6) 0.9952(4) 0.8450(4) 0.085(3) Uani 1 1 d D U . . .
C54_2 C 0.7976(7) 1.0298(5) 0.8257(5) 0.128(5) Uani 1 1 d D U . . .
H54A_2 H 0.850523 1.020262 0.839035 0.192 Uiso 1 1 calc R . . . .
H54B_2 H 0.795238 1.016855 0.792780 0.192 Uiso 1 1 calc R . . . .
H54C_2 H 0.799119 1.074158 0.833263 0.192 Uiso 1 1 calc R . . . .
C55_2 C 0.6357(7) 1.0120(4) 0.8231(5) 0.114(5) Uani 1 1 d D U . . .
H55A_2 H 0.639978 1.056591 0.830007 0.171 Uiso 1 1 calc R . . . .
H55B_2 H 0.634320 0.998131 0.790305 0.171 Uiso 1 1 calc R . . . .
H55C_2 H 0.581824 0.992015 0.834979 0.171 Uiso 1 1 calc R . . . .
C56_2 C 0.7195(10) 1.0203(6) 0.8959(4) 0.136(5) Uani 1 1 d D U . . .
H56A_2 H 0.667957 0.999798 0.909317 0.204 Uiso 1 1 calc GR . . . .
H56B_2 H 0.720446 1.064556 0.901096 0.204 Uiso 1 1 calc GR . . . .
H56C_2 H 0.773105 1.012460 0.909775 0.204 Uiso 1 1 calc GR . . . .
C57_2 C 1.0861(6) 0.7857(4) 0.8704(4) 0.087(3) Uani 1 1 d D U . . .
C58_2 C 1.1407(8) 0.7820(7) 0.8284(4) 0.130(5) Uani 1 1 d D U . . .
H58A_2 H 1.203339 0.789893 0.837778 0.195 Uiso 1 1 calc R . . . .
H58B_2 H 1.124303 0.740983 0.809606 0.195 Uiso 1 1 calc R . . . .
H58C_2 H 1.129149 0.812797 0.810966 0.195 Uiso 1 1 calc R . . . .
C59_2 C 1.1089(8) 0.7381(5) 0.8968(5) 0.125(5) Uani 1 1 d D U . . .
H59A_2 H 1.172086 0.747258 0.905077 0.187 Uiso 1 1 calc R . . . .
H59B_2 H 1.075897 0.739451 0.924245 0.187 Uiso 1 1 calc R . . . .
H59C_2 H 1.093232 0.697110 0.877893 0.187 Uiso 1 1 calc R . . . .
C60_2 C 1.1156(7) 0.8497(4) 0.9004(4) 0.098(4) Uani 1 1 d D U . . .
H60A_2 H 1.108444 0.881401 0.882918 0.147 Uiso 1 1 calc GR . . . .
H60B_2 H 1.177582 0.855032 0.910572 0.147 Uiso 1 1 calc GR . . . .
H60C_2 H 1.079567 0.853427 0.926767 0.147 Uiso 1 1 calc GR . . . .
N1_8 N 0.9800(8) 0.5227(5) 0.9523(4) 0.066(3) Uani 0.5 1 d . U P B -1
C1_8 C 0.9304(9) 0.5739(6) 0.9726(5) 0.064(3) Uani 0.5 1 d . U P B -1
H1A_8 H 0.866444 0.557139 0.968684 0.077 Uiso 0.5 1 calc R . P B -1
H1B_8 H 0.945937 0.585341 1.005480 0.077 Uiso 0.5 1 calc R . P B -1
C2_8 C 0.9484(9) 0.6312(6) 0.9526(7) 0.067(4) Uani 0.5 1 d . U P B -1
H2A_8 H 0.936522 0.620563 0.919418 0.081 Uiso 0.5 1 calc R . P B -1
H2B_8 H 1.010920 0.651187 0.958952 0.081 Uiso 0.5 1 calc R . P B -1
C3_8 C 0.8895(14) 0.6748(7) 0.9733(7) 0.066(4) Uani 0.5 1 d . U P B -1
H3A_8 H 0.827480 0.653088 0.968906 0.079 Uiso 0.5 1 calc R . P B -1
H3B_8 H 0.904207 0.686705 1.006291 0.079 Uiso 0.5 1 calc R . P B -1
C4_8 C 0.8987(15) 0.7304(8) 0.9535(8) 0.076(6) Uani 0.5 1 d . U P B -1
H4A_8 H 0.859588 0.756797 0.967998 0.115 Uiso 0.5 1 calc R . P B -1
H4B_8 H 0.959756 0.752606 0.958397 0.115 Uiso 0.5 1 calc R . P B -1
H4C_8 H 0.883005 0.718979 0.921001 0.115 Uiso 0.5 1 calc R . P B -1
C5_8 C 0.9657(10) 0.4736(7) 0.9824(6) 0.071(4) Uani 0.5 1 d . U P B -1
H5A_8 H 0.998034 0.440573 0.970584 0.085 Uiso 0.5 1 calc R . P B -1
H5B_8 H 0.990134 0.492388 1.013457 0.085 Uiso 0.5 1 calc R . P B -1
C6_8 C 0.8696(11) 0.4461(11) 0.9840(9) 0.076(4) Uani 0.5 1 d . U P B -1
H6A_8 H 0.845808 0.423485 0.953691 0.091 Uiso 0.5 1 calc R . P B -1
H6B_8 H 0.835692 0.479051 0.993645 0.091 Uiso 0.5 1 calc R . P B -1
C7_8 C 0.8614(13) 0.4023(10) 1.0180(8) 0.076(5) Uani 0.5 1 d . U P B -1
H7A_8 H 0.907273 0.376673 1.013454 0.091 Uiso 0.5 1 calc R . P B -1
H7B_8 H 0.869506 0.426022 1.049321 0.091 Uiso 0.5 1 calc R . P B -1
C8_8 C 0.7735(13) 0.3630(10) 1.0107(9) 0.077(6) Uani 0.5 1 d . U P B -1
H8A_8 H 0.767111 0.334649 1.032117 0.116 Uiso 0.5 1 calc R . P B -1
H8B_8 H 0.728548 0.388662 1.015449 0.116 Uiso 0.5 1 calc R . P B -1
H8C_8 H 0.766188 0.339479 0.979702 0.116 Uiso 0.5 1 calc R . P B -1
C9_8 C 0.9440(11) 0.4953(8) 0.9046(5) 0.072(4) Uani 0.5 1 d . U P B -1
H9A_8 H 0.879001 0.488961 0.904620 0.086 Uiso 0.5 1 calc R . P B -1
H9B_8 H 0.962759 0.526381 0.885516 0.086 Uiso 0.5 1 calc R . P B -1
C10_8 C 0.9678(17) 0.4362(9) 0.8816(7) 0.074(5) Uani 0.5 1 d . U P B -1
H10A_8 H 0.917813 0.411582 0.861406 0.089 Uiso 0.5 1 calc R . P B -1
H10B_8 H 0.981008 0.412168 0.904535 0.089 Uiso 0.5 1 calc R . P B -1
C11_8 C 1.0478(14) 0.4504(10) 0.8543(9) 0.071(5) Uani 0.5 1 d . U P B -1
H11A_8 H 1.045764 0.487670 0.841569 0.085 Uiso 0.5 1 calc R . P B -1
H11B_8 H 1.102184 0.457989 0.874059 0.085 Uiso 0.5 1 calc R . P B -1
C12_8 C 1.0481(16) 0.3967(11) 0.8168(7) 0.079(6) Uani 0.5 1 d . U P B -1
H12A_8 H 1.012575 0.400804 0.790520 0.119 Uiso 0.5 1 calc GR . P B -1
H12B_8 H 1.023342 0.358583 0.826969 0.119 Uiso 0.5 1 calc GR . P B -1
H12C_8 H 1.108649 0.395671 0.808271 0.119 Uiso 0.5 1 calc GR . P B -1
C13_8 C 1.0784(8) 0.5493(8) 0.9539(6) 0.073(4) Uani 0.5 1 d . U P B -1
H13A_8 H 1.109011 0.516590 0.939398 0.088 Uiso 0.5 1 calc R . P B -1
H13B_8 H 1.087394 0.582198 0.935746 0.088 Uiso 0.5 1 calc R . P B -1
C14_8 C 1.1210(12) 0.5752(12) 1.0005(6) 0.088(5) Uani 0.5 1 d . U P B -1
H14A_8 H 1.114128 0.542713 1.019044 0.106 Uiso 0.5 1 calc R . P B -1
H14B_8 H 1.091878 0.608529 1.015499 0.106 Uiso 0.5 1 calc R . P B -1
C15_8 C 1.2186(11) 0.6003(11) 0.9970(9) 0.102(6) Uani 0.5 1 d . U P B -1
H15A_8 H 1.246445 0.616370 1.027759 0.122 Uiso 0.5 1 calc R . P B -1
H15B_8 H 1.247446 0.566485 0.982725 0.122 Uiso 0.5 1 calc R . P B -1
C16_8 C 1.2324(11) 0.6486(6) 0.9708(6) 0.127(9) Uani 0.5 1 d . U P B -1
H16A_8 H 1.295661 0.663341 0.969359 0.191 Uiso 0.5 1 calc R . P B -1
H16B_8 H 1.205966 0.632673 0.940096 0.191 Uiso 0.5 1 calc R . P B -1
H16C_8 H 1.204965 0.682546 0.985118 0.191 Uiso 0.5 1 calc R . P B -1
S1_1 S 0.53418(15) 0.19408(12) 0.62788(8) 0.0396(7) Uani 1 1 d D U . . .
S2_1 S 0.01884(16) 0.42801(12) 0.67531(10) 0.0490(8) Uani 1 1 d D U . . .
S3_1 S 0.35044(16) 0.81228(12) 0.60773(9) 0.0445(7) Uani 1 1 d D U . . .
S4_1 S 0.7458(2) 0.59380(14) 0.53933(10) 0.0600(8) Uani 1 1 d D U . . .
N1_1 N 0.5361(4) 0.2747(3) 0.7036(2) 0.0346(17) Uani 1 1 d D U . . .
H1_1 H 0.510212 0.288161 0.728088 0.041 Uiso 1 1 calc R . . . .
N2_1 N 0.4005(3) 0.2208(3) 0.6787(2) 0.0337(16) Uani 1 1 d D U . . .
H2_1 H 0.384875 0.243574 0.702971 0.040 Uiso 1 1 calc R . . . .
N3_1 N 0.2309(4) 0.2556(3) 0.6640(2) 0.0276(15) Uani 1 1 d D U . . .
H3_1 H 0.266994 0.287790 0.679430 0.033 Uiso 1 1 calc R . . . .
N4_1 N 0.1307(4) 0.3537(2) 0.6897(2) 0.0348(16) Uani 1 1 d D U . . .
H4_1 H 0.182916 0.353458 0.701832 0.042 Uiso 1 1 calc R . . . .
N5_1 N 0.1591(4) 0.4504(3) 0.7320(2) 0.0358(17) Uani 1 1 d D U . . .
H5_1 H 0.206896 0.439682 0.741809 0.043 Uiso 1 1 calc R . . . .
N6_1 N 0.3510(4) 0.7291(3) 0.6597(3) 0.0393(17) Uani 1 1 d D U . . .
H6_1 H 0.378329 0.713190 0.679281 0.047 Uiso 1 1 calc R . . . .
N7_1 N 0.4862(3) 0.7849(3) 0.6532(2) 0.0390(17) Uani 1 1 d D U . . .
H7_1 H 0.501518 0.760132 0.670238 0.047 Uiso 1 1 calc R . . . .
N8_1 N 0.6537(4) 0.7502(3) 0.6315(2) 0.0314(15) Uani 1 1 d D U . . .
H8_1 H 0.616320 0.717382 0.635436 0.038 Uiso 1 1 calc R . . . .
N9_1 N 0.7505(4) 0.6479(2) 0.6262(2) 0.0368(17) Uani 1 1 d D U . . .
H9_1 H 0.737441 0.645259 0.654208 0.044 Uiso 1 1 calc R . . . .
N10_1 N 0.6962(6) 0.5461(3) 0.6115(3) 0.055(2) Uani 1 1 d D U . . .
H10_1 H 0.690558 0.550672 0.640856 0.066 Uiso 1 1 calc R . . . .
C1_1 C 0.4889(4) 0.2303(4) 0.6718(3) 0.0297(18) Uani 1 1 d D U . . .
C2_1 C 0.3318(4) 0.1795(3) 0.6523(3) 0.0303(17) Uani 1 1 d D U . . .
C3_1 C 0.2520(4) 0.1990(3) 0.6476(3) 0.0303(16) Uani 1 1 d D U . . .
C4_1 C 0.1787(4) 0.1596(3) 0.6239(3) 0.0296(16) Uani 1 1 d D U . . .
C5_1 C 0.1846(5) 0.1001(3) 0.6028(3) 0.0298(18) Uani 1 1 d D U . . .
H5A_1 H 0.135234 0.073842 0.586000 0.036 Uiso 1 1 calc R . . . .
C6_1 C 0.2627(5) 0.0800(3) 0.6066(3) 0.0329(17) Uani 1 1 d D U . . .
C7_1 C 0.3349(5) 0.1207(3) 0.6320(3) 0.0331(18) Uani 1 1 d D U . . .
H7A_1 H 0.388277 0.106230 0.635023 0.040 Uiso 1 1 calc R . . . .
C8_1 C 0.1428(4) 0.2526(3) 0.6520(3) 0.0276(16) Uani 1 1 d D U . . .
C9_1 C 0.0914(5) 0.2971(3) 0.6636(3) 0.0318(17) Uani 1 1 d D U . . .
C10_1 C 0.0048(4) 0.2813(3) 0.6480(3) 0.0337(19) Uani 1 1 d D U . . .
H10A_1 H -0.032100 0.310595 0.655426 0.040 Uiso 1 1 calc R . . . .
C11_1 C -0.0327(4) 0.2229(3) 0.6211(3) 0.0374(18) Uani 1 1 d D U . . .
C12_1 C 0.0197(4) 0.1806(4) 0.6110(3) 0.0352(19) Uani 1 1 d D U . . .
H12_1 H -0.003682 0.141437 0.593212 0.042 Uiso 1 1 calc R . . . .
C13_1 C 0.1075(4) 0.1946(3) 0.6269(3) 0.0289(16) Uani 1 1 d D U . . .
C14_1 C 0.1054(5) 0.4091(3) 0.7004(3) 0.0334(18) Uani 1 1 d D U . . .
C15_1 C 0.1438(6) 0.5100(3) 0.7505(3) 0.0373(19) Uani 1 1 d D U . . .
H15A_1 H 0.174850 0.523511 0.780703 0.045 Uiso 1 1 calc R . . . .
H15B_1 H 0.080076 0.507197 0.754726 0.045 Uiso 1 1 calc R . . . .
C16_1 C 0.1728(6) 0.5585(3) 0.7223(3) 0.0379(18) Uani 1 1 d D U . . .
C17_1 C 0.2392(6) 0.5570(4) 0.6945(3) 0.053(2) Uani 1 1 d D U . . .
H17_1 H 0.269072 0.523296 0.691585 0.063 Uiso 1 1 calc R . . . .
C18_1 C 0.2661(6) 0.6031(4) 0.6697(3) 0.051(2) Uani 1 1 d D U . . .
H18_1 H 0.311372 0.599361 0.649117 0.062 Uiso 1 1 calc R . . . .
C19_1 C 0.2276(5) 0.6536(4) 0.6748(3) 0.0433(19) Uani 1 1 d D U . . .
C20_1 C 0.1631(5) 0.6569(4) 0.7043(3) 0.0370(19) Uani 1 1 d D U . . .
H20_1 H 0.136849 0.692248 0.709113 0.044 Uiso 1 1 calc R . . . .
C21_1 C 0.1343(5) 0.6095(3) 0.7278(3) 0.0373(19) Uani 1 1 d D U . . .
H21_1 H 0.087792 0.612531 0.747659 0.045 Uiso 1 1 calc R . . . .
C22_1 C 0.2583(5) 0.7052(4) 0.6487(3) 0.045(2) Uani 1 1 d D U . . .
H22A_1 H 0.248110 0.689379 0.615805 0.053 Uiso 1 1 calc R . . . .
H22B_1 H 0.224318 0.738416 0.657052 0.053 Uiso 1 1 calc R . . . .
C23_1 C 0.3981(5) 0.7745(4) 0.6414(3) 0.040(2) Uani 1 1 d D U . . .
C24_1 C 0.5564(4) 0.8284(3) 0.6429(3) 0.0323(17) Uani 1 1 d D U . . .
C25_1 C 0.6352(4) 0.8082(3) 0.6335(3) 0.0295(16) Uani 1 1 d D U . . .
C26_1 C 0.7106(4) 0.8488(3) 0.6258(3) 0.0280(16) Uani 1 1 d D U . . .
C27_1 C 0.7065(5) 0.9096(3) 0.6266(3) 0.0286(17) Uani 1 1 d D U . . .
H27_1 H 0.757801 0.937338 0.621579 0.034 Uiso 1 1 calc R . . . .
C28_1 C 0.6290(5) 0.9305(3) 0.6345(3) 0.0350(17) Uani 1 1 d D U . . .
C29_1 C 0.5550(5) 0.8891(3) 0.6431(3) 0.0334(18) Uani 1 1 d D U . . .
H29_1 H 0.501819 0.903594 0.649419 0.040 Uiso 1 1 calc R . . . .
C30_1 C 0.7414(4) 0.7526(3) 0.6225(3) 0.0308(16) Uani 1 1 d D U . . .
C31_1 C 0.7903(5) 0.7062(3) 0.6184(3) 0.0336(17) Uani 1 1 d D U . . .
C32_1 C 0.8771(5) 0.7200(3) 0.6088(3) 0.0385(19) Uani 1 1 d D U . . .
H32_1 H 0.910687 0.688241 0.605392 0.046 Uiso 1 1 calc R . . . .
C33_1 C 0.9186(4) 0.7795(3) 0.6037(3) 0.0411(18) Uani 1 1 d D U . . .
C34_1 C 0.8682(4) 0.8247(4) 0.6094(3) 0.0352(18) Uani 1 1 d D U . . .
H34_1 H 0.895025 0.865511 0.607600 0.042 Uiso 1 1 calc R . . . .
C35_1 C 0.7800(4) 0.8120(3) 0.6176(3) 0.0298(16) Uani 1 1 d D U . . .
C36_1 C 0.7305(6) 0.5953(3) 0.5947(3) 0.045(2) Uani 1 1 d D U . . .
C37_1 C 0.6680(8) 0.4861(4) 0.5848(3) 0.072(3) Uani 1 1 d D U . . .
H37A_1 H 0.711832 0.477796 0.562131 0.087 Uiso 1 1 calc R . . . .
H37B_1 H 0.611311 0.484360 0.568321 0.087 Uiso 1 1 calc R . . . .
C38_1 C 0.6572(7) 0.4372(4) 0.6140(4) 0.075(2) Uani 1 1 d D U . . .
C39_1 C 0.5903(8) 0.4326(5) 0.6421(4) 0.087(3) Uani 1 1 d D U . . .
H39_1 H 0.550035 0.459910 0.643225 0.104 Uiso 1 1 calc R . . . .
C40_1 C 0.5798(7) 0.3886(5) 0.6695(4) 0.077(3) Uani 1 1 d D U . . .
H40_1 H 0.532158 0.386466 0.688917 0.093 Uiso 1 1 calc R . . . .
C41_1 C 0.6355(6) 0.3486(4) 0.6693(3) 0.056(2) Uani 1 1 d D U . . .
C42_1 C 0.7020(7) 0.3529(5) 0.6403(4) 0.071(3) Uani 1 1 d D U . . .
H42_1 H 0.742670 0.325836 0.639101 0.086 Uiso 1 1 calc R . . . .
C43_1 C 0.7107(8) 0.3964(5) 0.6126(4) 0.080(3) Uani 1 1 d D U . . .
H43_1 H 0.756211 0.397343 0.591861 0.096 Uiso 1 1 calc R . . . .
C44_1 C 0.6260(5) 0.3012(4) 0.6996(3) 0.0391(19) Uani 1 1 d D U . . .
H44A_1 H 0.658112 0.268279 0.687083 0.047 Uiso 1 1 calc R . . . .
H44B_1 H 0.653138 0.320743 0.729996 0.047 Uiso 1 1 calc R . . . .
C45_1 C 0.2753(5) 0.0156(3) 0.5847(3) 0.0409(19) Uani 1 1 d D U . . .
C46_1 C 0.2931(6) -0.0204(4) 0.6218(3) 0.047(2) Uani 1 1 d D U . . .
H46A_1 H 0.339398 0.004752 0.643438 0.071 Uiso 1 1 calc GR . . . .
H46B_1 H 0.311947 -0.058327 0.607918 0.071 Uiso 1 1 calc GR . . . .
H46C_1 H 0.239120 -0.030408 0.637493 0.071 Uiso 1 1 calc GR . . . .
C47_1 C 0.1944(5) -0.0208(4) 0.5556(3) 0.047(3) Uani 1 1 d D U . . .
H47A_1 H 0.143438 -0.024601 0.574377 0.070 Uiso 1 1 calc R . . . .
H47B_1 H 0.182883 0.000644 0.531180 0.070 Uiso 1 1 calc R . . . .
H47C_1 H 0.204958 -0.061757 0.542706 0.070 Uiso 1 1 calc R . . . .
C48_1 C 0.3520(5) 0.0198(4) 0.5536(3) 0.045(2) Uani 1 1 d D U . . .
H48A_1 H 0.338242 0.040086 0.528825 0.068 Uiso 1 1 calc GR . . . .
H48B_1 H 0.361561 -0.021557 0.541157 0.068 Uiso 1 1 calc GR . . . .
H48C_1 H 0.405318 0.043666 0.570875 0.068 Uiso 1 1 calc GR . . . .
C49_1 C -0.1305(5) 0.2105(4) 0.6064(3) 0.052(2) Uani 1 1 d D U . . .
C50_1 C -0.1583(6) 0.1475(4) 0.5765(4) 0.074(3) Uani 1 1 d D U . . .
H50A_1 H -0.128049 0.146429 0.548161 0.111 Uiso 1 1 calc GR . . . .
H50B_1 H -0.222078 0.139286 0.569731 0.111 Uiso 1 1 calc GR . . . .
H50C_1 H -0.142819 0.116102 0.592237 0.111 Uiso 1 1 calc GR . . . .
C51_1 C -0.1867(6) 0.2127(5) 0.6479(3) 0.063(3) Uani 1 1 d D U . . .
H51A_1 H -0.171224 0.184312 0.666592 0.095 Uiso 1 1 calc GR . . . .
H51B_1 H -0.249138 0.200574 0.637941 0.095 Uiso 1 1 calc GR . . . .
H51C_1 H -0.175629 0.254458 0.665700 0.095 Uiso 1 1 calc GR . . . .
C52_1 C -0.1497(6) 0.2588(4) 0.5797(3) 0.057(3) Uani 1 1 d D U . . .
H52A_1 H -0.132991 0.299739 0.598678 0.086 Uiso 1 1 calc GR . . . .
H52B_1 H -0.212576 0.250956 0.570857 0.086 Uiso 1 1 calc GR . . . .
H52C_1 H -0.115679 0.256819 0.552591 0.086 Uiso 1 1 calc GR . . . .
C53_1 C 0.6252(5) 0.9979(3) 0.6348(3) 0.043(2) Uani 1 1 d D U . . .
C54_1 C 0.6475(7) 1.0138(5) 0.5883(3) 0.062(3) Uani 1 1 d D U . . .
H54A_1 H 0.708277 1.009411 0.582331 0.093 Uiso 1 1 calc GR . . . .
H54B_1 H 0.641180 1.056172 0.587992 0.093 Uiso 1 1 calc GR . . . .
H54C_1 H 0.607423 0.985840 0.564792 0.093 Uiso 1 1 calc GR . . . .
C55_1 C 0.6934(6) 1.0392(4) 0.6704(3) 0.063(3) Uani 1 1 d D U . . .
H55A_1 H 0.701211 1.017763 0.695370 0.094 Uiso 1 1 calc GR . . . .
H55B_1 H 0.672804 1.077341 0.681980 0.094 Uiso 1 1 calc GR . . . .
H55C_1 H 0.749636 1.048743 0.656485 0.094 Uiso 1 1 calc GR . . . .
C56_1 C 0.5354(5) 1.0130(4) 0.6463(4) 0.060(3) Uani 1 1 d D U . . .
H56A_1 H 0.491664 0.991068 0.622069 0.090 Uiso 1 1 calc GR . . . .
H56B_1 H 0.538081 1.057335 0.649168 0.090 Uiso 1 1 calc GR . . . .
H56C_1 H 0.518618 1.000422 0.674862 0.090 Uiso 1 1 calc GR . . . .
C57_1 C 1.0161(5) 0.7923(4) 0.5948(3) 0.052(2) Uani 1 1 d D U . . .
C58_1 C 1.0678(8) 0.8413(7) 0.6345(5) 0.074(4) Uani 0.567(10) 1 d . U P C 1
H58A_1 H 1.130411 0.849213 0.628425 0.111 Uiso 0.567(10) 1 calc R . P C 1
H58B_1 H 1.044979 0.879478 0.636939 0.111 Uiso 0.567(10) 1 calc R . P C 1
H58C_1 H 1.060504 0.825910 0.662878 0.111 Uiso 0.567(10) 1 calc R . P C 1
C59_1 C 1.0315(10) 0.8201(8) 0.5520(5) 0.061(4) Uani 0.567(10) 1 d . U P C 1
H59A_1 H 0.999946 0.791425 0.525927 0.092 Uiso 0.567(10) 1 calc GR . P C 1
H59B_1 H 1.094587 0.827837 0.547086 0.092 Uiso 0.567(10) 1 calc GR . P C 1
H59C_1 H 1.009853 0.858838 0.555800 0.092 Uiso 0.567(10) 1 calc GR . P C 1
C60_1 C 1.0614(9) 0.7370(6) 0.5912(6) 0.057(4) Uani 0.567(10) 1 d . U P C 1
H60A_1 H 1.049565 0.717643 0.617607 0.086 Uiso 0.567(10) 1 calc GR . P C 1
H60B_1 H 1.124996 0.750595 0.589906 0.086 Uiso 0.567(10) 1 calc GR . P C 1
H60C_1 H 1.038833 0.707352 0.563604 0.086 Uiso 0.567(10) 1 calc GR . P C 1
C58A_1 C 1.0481(11) 0.8574(6) 0.5880(8) 0.056(4) Uani 0.433(10) 1 d . U P C 2
H58D_1 H 1.012011 0.865999 0.563613 0.084 Uiso 0.433(10) 1 calc R . P C 2
H58E_1 H 1.043378 0.886118 0.616051 0.084 Uiso 0.433(10) 1 calc R . P C 2
H58F_1 H 1.109637 0.862306 0.579951 0.084 Uiso 0.433(10) 1 calc R . P C 2
C59A_1 C 1.0298(12) 0.7486(9) 0.5499(6) 0.065(5) Uani 0.433(10) 1 d . U P C 2
H59D_1 H 1.008414 0.705862 0.552704 0.098 Uiso 0.433(10) 1 calc GR . P C 2
H59E_1 H 1.092604 0.754393 0.544141 0.098 Uiso 0.433(10) 1 calc GR . P C 2
H59F_1 H 0.997150 0.758224 0.524676 0.098 Uiso 0.433(10) 1 calc GR . P C 2
C60A_1 C 1.0710(10) 0.7780(11) 0.6324(6) 0.064(4) Uani 0.433(10) 1 d . U P C 2
H60D_1 H 1.067609 0.807142 0.660407 0.097 Uiso 0.433(10) 1 calc GR . P C 2
H60E_1 H 1.132361 0.781589 0.624136 0.097 Uiso 0.433(10) 1 calc GR . P C 2
H60F_1 H 1.048622 0.736153 0.636959 0.097 Uiso 0.433(10) 1 calc GR . P C 2
S1_15 S 0.9871(9) 0.5360(7) 1.1147(5) 0.072(3) Uani 0.218(6) 1 d . U P D 3
O1_15 O 0.9705(9) 0.5730(7) 1.0807(4) 0.072(3) Uani 0.5 1 d . U P D 2
C1_15 C 1.1005(10) 0.5451(10) 1.1209(7) 0.069(4) Uani 0.5 1 d . U P D 2
H1AA_15 H 1.127790 0.582054 1.109914 0.104 Uiso 0.218(6) 1 calc GR . P D 3
H1AB_15 H 1.119528 0.509188 1.103411 0.104 Uiso 0.218(6) 1 calc GR . P D 3
H1AC_15 H 1.118218 0.549177 1.152944 0.104 Uiso 0.218(6) 1 calc GR . P D 3
H1BD_15 H 1.152168 0.563488 1.106502 0.104 Uiso 0.282(6) 1 calc GR . P D 4
H1BE_15 H 1.075817 0.504344 1.103258 0.104 Uiso 0.282(6) 1 calc GR . P D 4
H1BF_15 H 1.117704 0.541249 1.151648 0.104 Uiso 0.282(6) 1 calc GR . P D 4
C2_15 C 0.9656(14) 0.5675(12) 1.1663(5) 0.072(4) Uani 0.5 1 d . U P D 2
H2AA_15 H 0.977481 0.541469 1.187644 0.109 Uiso 0.218(6) 1 calc R . P D 3
H2AB_15 H 1.002951 0.608206 1.174997 0.109 Uiso 0.218(6) 1 calc R . P D 3
H2AC_15 H 0.903607 0.571439 1.166760 0.109 Uiso 0.218(6) 1 calc R . P D 3
H2BD_15 H 1.002612 0.579545 1.194454 0.109 Uiso 0.282(6) 1 calc R . P D 4
H2BE_15 H 0.913855 0.586982 1.169559 0.109 Uiso 0.282(6) 1 calc R . P D 4
H2BF_15 H 0.946621 0.522767 1.159696 0.109 Uiso 0.282(6) 1 calc R . P D 4
S1A_15 S 1.0239(8) 0.5903(6) 1.1232(4) 0.066(3) Uani 0.282(6) 1 d . U P D 4
N1_7 N 0.1673(6) 0.0868(5) 0.7619(4) 0.138(3) Uani 1 1 d D U . . .
C1_7 C 0.2533(7) 0.0846(7) 0.7389(4) 0.144(4) Uani 1 1 d D U . . .
H1A_7 H 0.252792 0.105751 0.712820 0.173 Uiso 1 1 calc R . . . .
H1B_7 H 0.255561 0.041137 0.726864 0.173 Uiso 1 1 calc R . . . .
C2_7 C 0.3377(6) 0.1134(7) 0.7686(5) 0.125(4) Uani 1 1 d D U . . .
H2A_7 H 0.345714 0.158659 0.772982 0.149 Uiso 1 1 calc R . . . .
H2B_7 H 0.331672 0.101582 0.798670 0.149 Uiso 1 1 calc R . . . .
C3_7 C 0.4158(8) 0.0934(8) 0.7481(6) 0.138(4) Uani 1 1 d D U . . .
H3A_7 H 0.412710 0.050093 0.751065 0.166 Uiso 1 1 calc R . . . .
H3B_7 H 0.410110 0.093944 0.715342 0.166 Uiso 1 1 calc R . . . .
C4_7 C 0.5026(8) 0.1259(7) 0.7642(5) 0.135(5) Uani 1 1 d D U . . .
H4A_7 H 0.502678 0.170046 0.771151 0.202 Uiso 1 1 calc GR . . . .
H4B_7 H 0.544111 0.117524 0.740821 0.202 Uiso 1 1 calc GR . . . .
H4C_7 H 0.520104 0.112184 0.791584 0.202 Uiso 1 1 calc GR . . . .
C5_7 C 0.1554(8) 0.0444(6) 0.7965(5) 0.141(4) Uani 1 1 d D U . . .
H5A_7 H 0.143190 0.001676 0.779273 0.169 Uiso 1 1 calc R . . . .
H5B_7 H 0.212732 0.050081 0.813398 0.169 Uiso 1 1 calc R . . . .
C6_7 C 0.0886(11) 0.0490(7) 0.8298(5) 0.132(4) Uani 1 1 d D U . . .
H6A_7 H 0.032806 0.052645 0.814707 0.159 Uiso 1 1 calc R . . . .
H6B_7 H 0.107810 0.086521 0.853054 0.159 Uiso 1 1 calc R . . . .
C7_7 C 0.0730(11) -0.0067(7) 0.8525(5) 0.127(4) Uani 1 1 d D U . . .
H7A_7 H 0.034429 -0.041012 0.831925 0.152 Uiso 1 1 calc R . . . .
H7B_7 H 0.129952 -0.019430 0.857113 0.152 Uiso 1 1 calc R . . . .
C8_7 C 0.0332(10) 0.0037(7) 0.8955(5) 0.117(5) Uani 1 1 d D U . . .
H8A_7 H 0.071012 0.037471 0.916194 0.176 Uiso 1 1 calc GR . . . .
H8B_7 H 0.026153 -0.033622 0.908527 0.176 Uiso 1 1 calc GR . . . .
H8C_7 H -0.024564 0.014440 0.891090 0.176 Uiso 1 1 calc GR . . . .
C9_7 C 0.1626(10) 0.1521(5) 0.7850(4) 0.139(4) Uani 1 1 d D U . . .
H9A_7 H 0.103758 0.150760 0.797409 0.166 Uiso 1 1 calc R . . . .
H9B_7 H 0.206088 0.163352 0.811112 0.166 Uiso 1 1 calc R . . . .
C10_7 C 0.1770(9) 0.2032(5) 0.7595(6) 0.141(4) Uani 1 1 d D U . . .
H10A_7 H 0.166197 0.186160 0.726798 0.169 Uiso 1 1 calc R . . . .
H10B_7 H 0.239121 0.224516 0.764716 0.169 Uiso 1 1 calc R . . . .
C11_7 C 0.1186(10) 0.2488(6) 0.7730(5) 0.127(4) Uani 1 1 d D U . . .
H11A_7 H 0.122154 0.259646 0.806415 0.153 Uiso 1 1 calc R . . . .
H11B_7 H 0.142883 0.286489 0.761483 0.153 Uiso 1 1 calc R . . . .
C12_7 C 0.0260(10) 0.2306(9) 0.7579(6) 0.158(6) Uani 1 1 d D U . . .
H12A_7 H -0.004698 0.264334 0.768837 0.236 Uiso 1 1 calc R . . . .
H12B_7 H 0.020635 0.221191 0.724720 0.236 Uiso 1 1 calc R . . . .
H12C_7 H -0.000180 0.194235 0.769841 0.236 Uiso 1 1 calc R . . . .
C13_7 C 0.0880(8) 0.0657(6) 0.7252(5) 0.161(4) Uani 1 1 d D U . . .
H13A_7 H 0.034920 0.057586 0.742496 0.193 Uiso 1 1 calc R . . . .
H13B_7 H 0.083603 0.102606 0.712426 0.193 Uiso 1 1 calc R . . . .
C14_7 C 0.0769(10) 0.0174(9) 0.6880(6) 0.199(5) Uani 1 1 d D U . . .
H14A_7 H 0.100296 -0.017190 0.696722 0.239 Uiso 1 1 calc R . . . .
H14B_7 H 0.112029 0.031085 0.663365 0.239 Uiso 1 1 calc R . . . .
C15_7 C -0.0188(9) -0.0059(6) 0.6698(5) 0.213(6) Uani 1 1 d D U . . .
H15A_7 H -0.025600 -0.050227 0.657132 0.256 Uiso 1 1 calc R . . . .
H15B_7 H -0.056660 -0.001876 0.695869 0.256 Uiso 1 1 calc R . . . .
C16_7 C -0.0500(12) 0.0212(9) 0.6383(7) 0.176(7) Uani 1 1 d D U . . .
H16A_7 H -0.111534 0.001960 0.629753 0.264 Uiso 1 1 calc R . . . .
H16B_7 H -0.046254 0.064961 0.650466 0.264 Uiso 1 1 calc R . . . .
H16C_7 H -0.015053 0.016391 0.611553 0.264 Uiso 1 1 calc R . . . .
S1_14 S 0.2974(6) 0.8993(4) 0.7666(3) 0.115(2) Uani 0.545(8) 1 d . U P E 1
O1_14 O 0.2843(7) 0.9537(5) 0.7512(4) 0.122(3) Uani 1 1 d D U . . .
C1_14 C 0.4051(8) 0.8918(7) 0.7509(5) 0.119(3) Uani 1 1 d D U . . .
H1AA_14 H 0.419956 0.855254 0.760179 0.179 Uiso 0.545(8) 1 calc R . P E 1
H1AB_14 H 0.407762 0.887855 0.718004 0.179 Uiso 0.545(8) 1 calc R . P E 1
H1AC_14 H 0.447111 0.928269 0.765817 0.179 Uiso 0.545(8) 1 calc R . P E 1
H1BD_14 H 0.425628 0.855528 0.735028 0.179 Uiso 0.455(8) 1 calc R . P E 2
H1BE_14 H 0.449566 0.928591 0.750242 0.179 Uiso 0.455(8) 1 calc R . P E 2
H1BF_14 H 0.395255 0.887795 0.782355 0.179 Uiso 0.455(8) 1 calc R . P E 2
C2_14 C 0.2458(10) 0.8343(6) 0.7353(5) 0.139(4) Uani 1 1 d D U . . .
H2AA_14 H 0.258579 0.799753 0.748341 0.209 Uiso 0.545(8) 1 calc R . P E 1
H2AB_14 H 0.182278 0.833485 0.734648 0.209 Uiso 0.545(8) 1 calc R . P E 1
H2AC_14 H 0.265842 0.830985 0.704488 0.209 Uiso 0.545(8) 1 calc R . P E 1
H2BD_14 H 0.223751 0.842425 0.765688 0.209 Uiso 0.455(8) 1 calc GR . P E 2
H2BE_14 H 0.279588 0.801223 0.733370 0.209 Uiso 0.455(8) 1 calc GR . P E 2
H2BF_14 H 0.196077 0.821981 0.712833 0.209 Uiso 0.455(8) 1 calc GR . P E 2
S1A_14 S 0.3107(7) 0.8980(4) 0.7253(3) 0.114(2) Uani 0.455(8) 1 d . U P E 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
O1_3 C1_3 1.259(9) . ?
O2_3 C1_3 1.239(9) . ?
O3_3 C3_3 1.260(9) . ?
O4_3 C3_3 1.224(9) . ?
C1_3 C2_3 1.526(10) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C2_3 C3_3 1.523(10) . ?
O1_4 C1_4 1.257(9) . ?
O2_4 C1_4 1.242(9) . ?
O3_4 C3_4 1.247(9) . ?
O4_4 C3_4 1.261(9) . ?
C1_4 C2_4 1.517(10) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C2_4 C3_4 1.513(10) . ?
N1_5 C1_5 1.542(9) . ?
N1_5 C5_5 1.526(9) . ?
N1_5 C9_5 1.522(9) . ?
N1_5 C13_5 1.519(9) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C1_5 C2_5 1.487(10) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C2_5 C3_5 1.506(11) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C3_5 C4_5 1.449(11) . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 H5A_5 0.9900 . ?
C5_5 H5B_5 0.9900 . ?
C5_5 C6_5 1.501(11) . ?
C6_5 H6A_5 0.9900 . ?
C6_5 H6B_5 0.9900 . ?
C6_5 C7_5 1.533(12) . ?
C7_5 H7A_5 0.9900 . ?
C7_5 H7B_5 0.9900 . ?
C7_5 C8_5 1.467(11) . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9900 . ?
C9_5 H9B_5 0.9900 . ?
C9_5 C10_5 1.497(10) . ?
C10_5 H10A_5 0.9900 . ?
C10_5 H10B_5 0.9900 . ?
C10_5 C11_5 1.505(10) . ?
C11_5 H11A_5 0.9900 . ?
C11_5 H11B_5 0.9900 . ?
C11_5 C12_5 1.478(11) . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
C13_5 H13A_5 0.9900 . ?
C13_5 H13B_5 0.9900 . ?
C13_5 C14_5 1.515(10) . ?
C14_5 H14A_5 0.9900 . ?
C14_5 H14B_5 0.9900 . ?
C14_5 C15_5 1.512(11) . ?
C15_5 H15A_5 0.9900 . ?
C15_5 H15B_5 0.9900 . ?
C15_5 C16_5 1.481(12) . ?
C16_5 H16A_5 0.9800 . ?
C16_5 H16B_5 0.9800 . ?
C16_5 H16C_5 0.9800 . ?
N1_6 C1_6 1.534(9) . ?
N1_6 C5_6 1.520(9) . ?
N1_6 C9_6 1.527(9) . ?
N1_6 C13_6 1.532(9) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C1_6 C2_6 1.511(10) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C2_6 C3_6 1.516(10) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C3_6 C4_6 1.481(11) . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
C5_6 H5A_6 0.9900 . ?
C5_6 H5B_6 0.9900 . ?
C5_6 C6_6 1.506(10) . ?
C6_6 H6A_6 0.9900 . ?
C6_6 H6B_6 0.9900 . ?
C6_6 C7_6 1.528(10) . ?
C7_6 H7A_6 0.9900 . ?
C7_6 H7B_6 0.9900 . ?
C7_6 C8_6 1.465(10) . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9900 . ?
C9_6 H9B_6 0.9900 . ?
C9_6 C10_6 1.488(11) . ?
C10_6 H10A_6 0.9900 . ?
C10_6 H10B_6 0.9900 . ?
C10_6 C11_6 1.548(12) . ?
C11_6 H11A_6 0.9900 . ?
C11_6 H11B_6 0.9900 . ?
C11_6 C12_6 1.457(13) . ?
C12_6 H12A_6 0.9800 . ?
C12_6 H12B_6 0.9800 . ?
C12_6 H12C_6 0.9800 . ?
C13_6 H13A_6 0.9900 . ?
C13_6 H13B_6 0.9900 . ?
C13_6 C14_6 1.498(11) . ?
C14_6 H14A_6 0.9900 . ?
C14_6 H14B_6 0.9900 . ?
C14_6 C15_6 1.494(12) . ?
C15_6 H15A_6 0.9900 . ?
C15_6 H15B_6 0.9900 . ?
C15_6 C16_6 1.535(12) . ?
C16_6 H16A_6 0.9800 . ?
C16_6 H16B_6 0.9800 . ?
C16_6 H16C_6 0.9800 . ?
S1_13 O1_13 1.492(10) . ?
S1_13 C1_13 1.681(12) . ?
S1_13 C2_13 1.749(12) . ?
C1_13 H1A_13 0.9800 . ?
C1_13 H1B_13 0.9800 . ?
C1_13 H1C_13 0.9800 . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
N1_9 C1_9 1.532(12) . ?
N1_9 C5_9 1.554(12) . ?
N1_9 C9_9 1.533(12) . ?
N1_9 C13_9 1.514(12) . ?
C1_9 H1A_9 0.9900 . ?
C1_9 H1B_9 0.9900 . ?
C1_9 C2_9 1.501(14) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C2_9 C3_9 1.503(14) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C3_9 C4_9 1.469(14) . ?
C4_9 H4A_9 0.9800 . ?
C4_9 H4B_9 0.9800 . ?
C4_9 H4C_9 0.9800 . ?
C5_9 H5A_9 0.9900 . ?
C5_9 H5B_9 0.9900 . ?
C5_9 C6_9 1.561(14) . ?
C6_9 H6A_9 0.9900 . ?
C6_9 H6B_9 0.9900 . ?
C6_9 C7_9 1.471(15) . ?
C7_9 H7A_9 0.9900 . ?
C7_9 H7B_9 0.9900 . ?
C7_9 C8_9 1.464(15) . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9900 . ?
C9_9 H9B_9 0.9900 . ?
C9_9 C10_9 1.507(14) . ?
C10_9 H10A_9 0.9900 . ?
C10_9 H10B_9 0.9900 . ?
C10_9 C11_9 1.498(15) . ?
C11_9 H11A_9 0.9900 . ?
C11_9 H11B_9 0.9900 . ?
C11_9 C12_9 1.480(14) . ?
C12_9 H12A_9 0.9800 . ?
C12_9 H12B_9 0.9800 . ?
C12_9 H12C_9 0.9800 . ?
C13_9 H13A_9 0.9900 . ?
C13_9 H13B_9 0.9900 . ?
C13_9 C14_9 1.541(13) . ?
C14_9 H14A_9 0.9900 . ?
C14_9 H14B_9 0.9900 . ?
C14_9 C15_9 1.481(14) . ?
C15_9 H15A_9 0.9900 . ?
C15_9 H15B_9 0.9900 . ?
C15_9 C16_9 1.471(14) . ?
C16_9 H16A_9 0.9800 . ?
C16_9 H16B_9 0.9800 . ?
C16_9 H16C_9 0.9800 . ?
S1_2 C1_2 1.678(8) . ?
S2_2 C14_2 1.657(8) . ?
S3_2 C23_2 1.668(8) . ?
S4_2 C36_2 1.688(8) . ?
N1_2 H1_2 0.8608 . ?
N1_2 C1_2 1.334(8) . ?
N1_2 C44_2 1.441(9) . ?
N2_2 H2_2 0.8800 . ?
N2_2 C1_2 1.348(8) . ?
N2_2 C2_2 1.420(8) . ?
N3_2 H3_2 0.8800 . ?
N3_2 C3_2 1.366(8) . ?
N3_2 C8_2 1.378(8) . ?
N4_2 H4_2 0.8800 . ?
N4_2 C9_2 1.427(8) . ?
N4_2 C14_2 1.366(9) . ?
N5_2 H5_2 0.8800 . ?
N5_2 C14_2 1.339(8) . ?
N5_2 C15_2 1.431(9) . ?
N6_2 H6_2 0.8800 . ?
N6_2 C22_2 1.431(8) . ?
N6_2 C23_2 1.351(8) . ?
N7_2 H7_2 0.8800 . ?
N7_2 C23_2 1.373(8) . ?
N7_2 C24_2 1.422(8) . ?
N8_2 H8_2 0.8800 . ?
N8_2 C25_2 1.366(8) . ?
N8_2 C30_2 1.381(8) . ?
N9_2 H9_2 0.8800 . ?
N9_2 C31_2 1.412(8) . ?
N9_2 C36_2 1.353(8) . ?
N10_2 H10_2 0.8800 . ?
N10_2 C36_2 1.351(8) . ?
N10_2 C37_2 1.426(8) . ?
C2_2 C3_2 1.405(8) . ?
C2_2 C7_2 1.353(9) . ?
C3_2 C4_2 1.400(9) . ?
C4_2 C5_2 1.386(8) . ?
C4_2 C13_2 1.467(9) . ?
C5_2 H5A_2 0.9500 . ?
C5_2 C6_2 1.378(9) . ?
C6_2 H6A_2 1.0000 . ?
C6_2 C7_2 1.418(9) . ?
C6_2 C45_2 1.521(9) . ?
C7_2 H7A_2 0.9500 . ?
C8_2 C9_2 1.377(8) . ?
C8_2 C13_2 1.401(8) . ?
C9_2 C10_2 1.369(9) . ?
C10_2 H10A_2 0.9500 . ?
C10_2 C11_2 1.423(9) . ?
C11_2 C12_2 1.370(9) . ?
C11_2 C49_2 1.529(9) . ?
C12_2 H12_2 0.9500 . ?
C12_2 C13_2 1.394(8) . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C15_2 C16_2 1.510(9) . ?
C16_2 C17_2 1.356(10) . ?
C16_2 C21_2 1.365(9) . ?
C17_2 H17_2 0.9500 . ?
C17_2 C18_2 1.386(9) . ?
C18_2 H18_2 0.9500 . ?
C18_2 C19_2 1.372(9) . ?
C19_2 C20_2 1.368(9) . ?
C19_2 C22_2 1.505(9) . ?
C20_2 H20_2 0.9500 . ?
C20_2 C21_2 1.379(9) . ?
C21_2 H21_2 0.9500 . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C24_2 C25_2 1.390(8) . ?
C24_2 C29_2 1.364(9) . ?
C25_2 C26_2 1.407(9) . ?
C26_2 C27_2 1.376(8) . ?
C26_2 C35_2 1.473(9) . ?
C27_2 H27_2 0.9500 . ?
C27_2 C28_2 1.386(9) . ?
C28_2 C29_2 1.407(9) . ?
C28_2 C53_2 1.520(9) . ?
C29_2 H29_2 0.9500 . ?
C30_2 C31_2 1.397(8) . ?
C30_2 C35_2 1.391(8) . ?
C31_2 C32_2 1.365(9) . ?
C32_2 H32_2 0.9500 . ?
C32_2 C33_2 1.424(9) . ?
C33_2 C34_2 1.365(9) . ?
C33_2 C57_2 1.523(9) . ?
C34_2 H34_2 0.9500 . ?
C34_2 C35_2 1.388(8) . ?
C37_2 H37A_2 0.9900 . ?
C37_2 H37B_2 0.9900 . ?
C37_2 C38_2 1.505(9) . ?
C38_2 C39_2 1.387(9) . ?
C38_2 C43_2 1.358(8) . ?
C39_2 H39_2 0.9500 . ?
C39_2 C40_2 1.392(9) . ?
C40_2 H40_2 0.9500 . ?
C40_2 C41_2 1.364(9) . ?
C41_2 C42_2 1.369(9) . ?
C41_2 C44_2 1.505(9) . ?
C42_2 H42_2 0.9500 . ?
C42_2 C43_2 1.390(9) . ?
C43_2 H43_2 0.9500 . ?
C44_2 H44A_2 0.9900 . ?
C44_2 H44B_2 0.9900 . ?
C45_2 C46_2 1.544(9) . ?
C45_2 C47_2 1.528(10) . ?
C45_2 C48_2 1.534(9) . ?
C46_2 H46A_2 0.9800 . ?
C46_2 H46B_2 0.9800 . ?
C46_2 H46C_2 0.9800 . ?
C47_2 H47A_2 0.9800 . ?
C47_2 H47B_2 0.9800 . ?
C47_2 H47C_2 0.9800 . ?
C48_2 H48A_2 0.9800 . ?
C48_2 H48B_2 0.9800 . ?
C48_2 H48C_2 0.9800 . ?
C49_2 C50_2 1.526(10) . ?
C49_2 C51_2 1.549(10) . ?
C49_2 C52_2 1.524(10) . ?
C50_2 H50A_2 0.9800 . ?
C50_2 H50B_2 0.9800 . ?
C50_2 H50C_2 0.9800 . ?
C51_2 H51A_2 0.9800 . ?
C51_2 H51B_2 0.9800 . ?
C51_2 H51C_2 0.9800 . ?
C52_2 H52A_2 0.9800 . ?
C52_2 H52B_2 0.9800 . ?
C52_2 H52C_2 0.9800 . ?
C53_2 C54_2 1.557(11) . ?
C53_2 C55_2 1.511(10) . ?
C53_2 C56_2 1.530(11) . ?
C54_2 H54A_2 0.9800 . ?
C54_2 H54B_2 0.9800 . ?
C54_2 H54C_2 0.9800 . ?
C55_2 H55A_2 0.9800 . ?
C55_2 H55B_2 0.9800 . ?
C55_2 H55C_2 0.9800 . ?
C56_2 H56A_2 0.9800 . ?
C56_2 H56B_2 0.9800 . ?
C56_2 H56C_2 0.9800 . ?
C57_2 C58_2 1.535(11) . ?
C57_2 C59_2 1.527(10) . ?
C57_2 C60_2 1.544(10) . ?
C58_2 H58A_2 0.9800 . ?
C58_2 H58B_2 0.9800 . ?
C58_2 H58C_2 0.9800 . ?
C59_2 H59A_2 0.9800 . ?
C59_2 H59B_2 0.9800 . ?
C59_2 H59C_2 0.9800 . ?
C60_2 H60A_2 0.9800 . ?
C60_2 H60B_2 0.9800 . ?
C60_2 H60C_2 0.9800 . ?
N1_8 C1_8 1.544(11) . ?
N1_8 C5_8 1.542(11) . ?
N1_8 C9_8 1.508(11) . ?
N1_8 C13_8 1.530(11) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C1_8 C2_8 1.502(13) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C2_8 C3_8 1.522(13) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C3_8 C4_8 1.468(13) . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
C5_8 H5A_8 0.9900 . ?
C5_8 H5B_8 0.9900 . ?
C5_8 C6_8 1.510(13) . ?
C6_8 H6A_8 0.9900 . ?
C6_8 H6B_8 0.9900 . ?
C6_8 C7_8 1.537(14) . ?
C7_8 H7A_8 0.9900 . ?
C7_8 H7B_8 0.9900 . ?
C7_8 C8_8 1.472(14) . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9900 . ?
C9_8 H9B_8 0.9900 . ?
C9_8 C10_8 1.499(14) . ?
C10_8 H10A_8 0.9900 . ?
C10_8 H10B_8 0.9900 . ?
C10_8 C11_8 1.519(15) . ?
C11_8 H11A_8 0.9900 . ?
C11_8 H11B_8 0.9900 . ?
C11_8 C12_8 1.501(14) . ?
C12_8 H12A_8 0.9800 . ?
C12_8 H12B_8 0.9800 . ?
C12_8 H12C_8 0.9800 . ?
C13_8 H13A_8 0.9900 . ?
C13_8 H13B_8 0.9900 . ?
C13_8 C14_8 1.506(14) . ?
C14_8 H14A_8 0.9900 . ?
C14_8 H14B_8 0.9900 . ?
C14_8 C15_8 1.528(14) . ?
C15_8 H15A_8 0.9900 . ?
C15_8 H15B_8 0.9900 . ?
C15_8 C16_8 1.443(14) . ?
C16_8 H16A_8 0.9800 . ?
C16_8 H16B_8 0.9800 . ?
C16_8 H16C_8 0.9800 . ?
S1_1 C1_1 1.664(8) . ?
S2_1 C14_1 1.682(8) . ?
S3_1 C23_1 1.673(8) . ?
S4_1 C36_1 1.685(8) . ?
N1_1 H1_1 0.8800 . ?
N1_1 C1_1 1.346(8) . ?
N1_1 C44_1 1.429(8) . ?
N2_1 H2_1 0.8800 . ?
N2_1 C1_1 1.372(8) . ?
N2_1 C2_1 1.403(8) . ?
N3_1 H3_1 0.8800 . ?
N3_1 C3_1 1.382(8) . ?
N3_1 C8_1 1.391(8) . ?
N4_1 H4_1 0.8800 . ?
N4_1 C9_1 1.396(8) . ?
N4_1 C14_1 1.364(8) . ?
N5_1 H5_1 0.8800 . ?
N5_1 C14_1 1.352(8) . ?
N5_1 C15_1 1.422(8) . ?
N6_1 H6_1 0.8800 . ?
N6_1 C22_1 1.448(8) . ?
N6_1 C23_1 1.353(8) . ?
N7_1 H7_1 0.8800 . ?
N7_1 C23_1 1.370(8) . ?
N7_1 C24_1 1.406(8) . ?
N8_1 H8_1 0.8800 . ?
N8_1 C25_1 1.380(8) . ?
N8_1 C30_1 1.384(8) . ?
N9_1 H9_1 0.8800 . ?
N9_1 C31_1 1.411(8) . ?
N9_1 C36_1 1.361(8) . ?
N10_1 H10_1 0.8800 . ?
N10_1 C36_1 1.328(8) . ?
N10_1 C37_1 1.430(9) . ?
C2_1 C3_1 1.398(8) . ?
C2_1 C7_1 1.366(8) . ?
C3_1 C4_1 1.398(8) . ?
C4_1 C5_1 1.397(8) . ?
C4_1 C13_1 1.463(8) . ?
C5_1 H5A_1 0.9500 . ?
C5_1 C6_1 1.375(8) . ?
C6_1 C7_1 1.419(9) . ?
C6_1 C45_1 1.531(8) . ?
C7_1 H7A_1 0.9500 . ?
C8_1 C9_1 1.391(8) . ?
C8_1 C13_1 1.397(8) . ?
C9_1 C10_1 1.374(8) . ?
C10_1 H10A_1 0.9500 . ?
C10_1 C11_1 1.429(9) . ?
C11_1 C12_1 1.360(8) . ?
C11_1 C49_1 1.530(9) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C13_1 1.393(8) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
C15_1 C16_1 1.512(9) . ?
C16_1 C17_1 1.341(9) . ?
C16_1 C21_1 1.376(9) . ?
C17_1 H17_1 0.9500 . ?
C17_1 C18_1 1.396(10) . ?
C18_1 H18_1 0.9500 . ?
C18_1 C19_1 1.364(9) . ?
C19_1 C20_1 1.354(9) . ?
C19_1 C22_1 1.529(9) . ?
C20_1 H20_1 0.9500 . ?
C20_1 C21_1 1.397(9) . ?
C21_1 H21_1 0.9500 . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C24_1 C25_1 1.396(8) . ?
C24_1 C29_1 1.371(8) . ?
C25_1 C26_1 1.398(8) . ?
C26_1 C27_1 1.379(8) . ?
C26_1 C35_1 1.472(9) . ?
C27_1 H27_1 0.9500 . ?
C27_1 C28_1 1.378(8) . ?
C28_1 C29_1 1.402(8) . ?
C28_1 C53_1 1.530(9) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.389(8) . ?
C30_1 C35_1 1.399(8) . ?
C31_1 C32_1 1.373(8) . ?
C32_1 H32_1 0.9500 . ?
C32_1 C33_1 1.414(9) . ?
C33_1 C34_1 1.381(9) . ?
C33_1 C57_1 1.524(8) . ?
C34_1 H34_1 0.9500 . ?
C34_1 C35_1 1.380(8) . ?
C37_1 H37A_1 0.9900 . ?
C37_1 H37B_1 0.9900 . ?
C37_1 C38_1 1.517(10) . ?
C38_1 C39_1 1.354(10) . ?
C38_1 C43_1 1.342(10) . ?
C39_1 H39_1 0.9500 . ?
C39_1 C40_1 1.389(10) . ?
C40_1 H40_1 0.9500 . ?
C40_1 C41_1 1.357(9) . ?
C41_1 C42_1 1.365(9) . ?
C41_1 C44_1 1.514(9) . ?
C42_1 H42_1 0.9500 . ?
C42_1 C43_1 1.389(10) . ?
C43_1 H43_1 0.9500 . ?
C44_1 H44A_1 0.9900 . ?
C44_1 H44B_1 0.9900 . ?
C45_1 C46_1 1.538(9) . ?
C45_1 C47_1 1.526(9) . ?
C45_1 C48_1 1.528(9) . ?
C46_1 H46A_1 0.9800 . ?
C46_1 H46B_1 0.9800 . ?
C46_1 H46C_1 0.9800 . ?
C47_1 H47A_1 0.9800 . ?
C47_1 H47B_1 0.9800 . ?
C47_1 H47C_1 0.9800 . ?
C48_1 H48A_1 0.9800 . ?
C48_1 H48B_1 0.9800 . ?
C48_1 H48C_1 0.9800 . ?
C49_1 C50_1 1.522(9) . ?
C49_1 C51_1 1.538(10) . ?
C49_1 C52_1 1.529(10) . ?
C50_1 H50A_1 0.9800 . ?
C50_1 H50B_1 0.9800 . ?
C50_1 H50C_1 0.9800 . ?
C51_1 H51A_1 0.9800 . ?
C51_1 H51B_1 0.9800 . ?
C51_1 H51C_1 0.9800 . ?
C52_1 H52A_1 0.9800 . ?
C52_1 H52B_1 0.9800 . ?
C52_1 H52C_1 0.9800 . ?
C53_1 C54_1 1.539(9) . ?
C53_1 C55_1 1.536(9) . ?
C53_1 C56_1 1.523(9) . ?
C54_1 H54A_1 0.9800 . ?
C54_1 H54B_1 0.9800 . ?
C54_1 H54C_1 0.9800 . ?
C55_1 H55A_1 0.9800 . ?
C55_1 H55B_1 0.9800 . ?
C55_1 H55C_1 0.9800 . ?
C56_1 H56A_1 0.9800 . ?
C56_1 H56B_1 0.9800 . ?
C56_1 H56C_1 0.9800 . ?
C57_1 C58_1 1.566(10) . ?
C57_1 C59_1 1.535(10) . ?
C57_1 C60_1 1.526(10) . ?
C57_1 C58A_1 1.515(11) . ?
C57_1 C59A_1 1.567(11) . ?
C57_1 C60A_1 1.514(11) . ?
C58_1 H58A_1 0.9800 . ?
C58_1 H58B_1 0.9800 . ?
C58_1 H58C_1 0.9800 . ?
C59_1 H59A_1 0.9800 . ?
C59_1 H59B_1 0.9800 . ?
C59_1 H59C_1 0.9800 . ?
C60_1 H60A_1 0.9800 . ?
C60_1 H60B_1 0.9800 . ?
C60_1 H60C_1 0.9800 . ?
C58A_1 H58D_1 0.9800 . ?
C58A_1 H58E_1 0.9800 . ?
C58A_1 H58F_1 0.9800 . ?
C59A_1 H59D_1 0.9800 . ?
C59A_1 H59E_1 0.9800 . ?
C59A_1 H59F_1 0.9800 . ?
C60A_1 H60D_1 0.9800 . ?
C60A_1 H60E_1 0.9800 . ?
C60A_1 H60F_1 0.9800 . ?
S1_15 O1_15 1.477(14) . ?
S1_15 C1_15 1.732(15) . ?
S1_15 C2_15 1.656(15) . ?
O1_15 S1A_15 1.460(13) . ?
C1_15 H1AA_15 0.9800 . ?
C1_15 H1AB_15 0.9800 . ?
C1_15 H1AC_15 0.9800 . ?
C1_15 H1BD_15 0.9800 . ?
C1_15 H1BE_15 0.9800 . ?
C1_15 H1BF_15 0.9800 . ?
C1_15 S1A_15 1.692(14) . ?
C2_15 H2AA_15 0.9800 . ?
C2_15 H2AB_15 0.9800 . ?
C2_15 H2AC_15 0.9800 . ?
C2_15 H2BD_15 0.9800 . ?
C2_15 H2BE_15 0.9800 . ?
C2_15 H2BF_15 0.9800 . ?
C2_15 S1A_15 1.698(14) . ?
N1_7 C1_7 1.517(10) . ?
N1_7 C5_7 1.527(10) . ?
N1_7 C9_7 1.527(10) . ?
N1_7 C13_7 1.579(10) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C1_7 C2_7 1.535(12) . ?
C2_7 H2A_7 0.9900 . ?
C2_7 H2B_7 0.9900 . ?
C2_7 C3_7 1.476(12) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C3_7 C4_7 1.435(12) . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
C5_7 H5A_7 0.9900 . ?
C5_7 H5B_7 0.9900 . ?
C5_7 C6_7 1.462(12) . ?
C6_7 H6A_7 0.9900 . ?
C6_7 H6B_7 0.9900 . ?
C6_7 C7_7 1.519(12) . ?
C7_7 H7A_7 0.9900 . ?
C7_7 H7B_7 0.9900 . ?
C7_7 C8_7 1.447(12) . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9900 . ?
C9_7 H9B_7 0.9900 . ?
C9_7 C10_7 1.480(12) . ?
C10_7 H10A_7 0.9900 . ?
C10_7 H10B_7 0.9900 . ?
C10_7 C11_7 1.497(12) . ?
C11_7 H11A_7 0.9900 . ?
C11_7 H11B_7 0.9900 . ?
C11_7 C12_7 1.456(13) . ?
C12_7 H12A_7 0.9800 . ?
C12_7 H12B_7 0.9800 . ?
C12_7 H12C_7 0.9800 . ?
C13_7 H13A_7 0.9900 . ?
C13_7 H13B_7 0.9900 . ?
C13_7 C14_7 1.398(8) . ?
C14_7 H14A_7 0.9900 . ?
C14_7 H14B_7 0.9900 . ?
C14_7 C15_7 1.531(12) . ?
C15_7 H15A_7 0.9900 . ?
C15_7 H15B_7 0.9900 . ?
C15_7 C16_7 1.343(13) . ?
C16_7 H16A_7 0.9800 . ?
C16_7 H16B_7 0.9800 . ?
C16_7 H16C_7 0.9800 . ?
S1_14 O1_14 1.431(11) . ?
S1_14 C1_14 1.772(12) . ?
S1_14 C2_14 1.649(12) . ?
O1_14 S1A_14 1.485(11) . ?
C1_14 H1AA_14 0.9800 . ?
C1_14 H1AB_14 0.9800 . ?
C1_14 H1AC_14 0.9800 . ?
C1_14 H1BD_14 0.9800 . ?
C1_14 H1BE_14 0.9800 . ?
C1_14 H1BF_14 0.9800 . ?
C1_14 S1A_14 1.676(12) . ?
C2_14 H2AA_14 0.9800 . ?
C2_14 H2AB_14 0.9800 . ?
C2_14 H2AC_14 0.9800 . ?
C2_14 H2BD_14 0.9800 . ?
C2_14 H2BE_14 0.9800 . ?
C2_14 H2BF_14 0.9800 . ?
C2_14 S1A_14 1.676(13) . ?

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_3 C1_3 C2_3 119.0(8) . . ?
O2_3 C1_3 O1_3 122.2(8) . . ?
O2_3 C1_3 C2_3 118.7(8) . . ?
C1_3 C2_3 H2A_3 110.3 . . ?
C1_3 C2_3 H2B_3 110.3 . . ?
H2A_3 C2_3 H2B_3 108.6 . . ?
C3_3 C2_3 C1_3 106.9(7) . . ?
C3_3 C2_3 H2A_3 110.3 . . ?
C3_3 C2_3 H2B_3 110.3 . . ?
O3_3 C3_3 C2_3 117.5(8) . . ?
O4_3 C3_3 O3_3 123.8(9) . . ?
O4_3 C3_3 C2_3 118.6(8) . . ?
O1_4 C1_4 C2_4 117.6(7) . . ?
O2_4 C1_4 O1_4 123.1(8) . . ?
O2_4 C1_4 C2_4 119.4(7) . . ?
C1_4 C2_4 H2A_4 110.3 . . ?
C1_4 C2_4 H2B_4 110.3 . . ?
H2A_4 C2_4 H2B_4 108.6 . . ?
C3_4 C2_4 C1_4 107.0(7) . . ?
C3_4 C2_4 H2A_4 110.3 . . ?
C3_4 C2_4 H2B_4 110.3 . . ?
O3_4 C3_4 O4_4 122.8(8) . . ?
O3_4 C3_4 C2_4 119.3(8) . . ?
O4_4 C3_4 C2_4 117.7(8) . . ?
C5_5 N1_5 C1_5 107.2(7) . . ?
C9_5 N1_5 C1_5 109.5(6) . . ?
C9_5 N1_5 C5_5 110.2(7) . . ?
C13_5 N1_5 C1_5 109.9(6) . . ?
C13_5 N1_5 C5_5 111.3(7) . . ?
C13_5 N1_5 C9_5 108.8(7) . . ?
N1_5 C1_5 H1A_5 108.1 . . ?
N1_5 C1_5 H1B_5 108.0 . . ?
H1A_5 C1_5 H1B_5 107.3 . . ?
C2_5 C1_5 N1_5 117.0(7) . . ?
C2_5 C1_5 H1A_5 108.1 . . ?
C2_5 C1_5 H1B_5 108.0 . . ?
C1_5 C2_5 H2A_5 109.1 . . ?
C1_5 C2_5 H2B_5 109.1 . . ?
C1_5 C2_5 C3_5 112.6(9) . . ?
H2A_5 C2_5 H2B_5 107.8 . . ?
C3_5 C2_5 H2A_5 109.1 . . ?
C3_5 C2_5 H2B_5 109.1 . . ?
C2_5 C3_5 H3A_5 108.7 . . ?
C2_5 C3_5 H3B_5 108.7 . . ?
H3A_5 C3_5 H3B_5 107.6 . . ?
C4_5 C3_5 C2_5 114.1(9) . . ?
C4_5 C3_5 H3A_5 108.7 . . ?
C4_5 C3_5 H3B_5 108.7 . . ?
C3_5 C4_5 H4A_5 109.5 . . ?
C3_5 C4_5 H4B_5 109.5 . . ?
C3_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
N1_5 C5_5 H5A_5 108.2 . . ?
N1_5 C5_5 H5B_5 108.2 . . ?
H5A_5 C5_5 H5B_5 107.4 . . ?
C6_5 C5_5 N1_5 116.3(8) . . ?
C6_5 C5_5 H5A_5 108.2 . . ?
C6_5 C5_5 H5B_5 108.2 . . ?
C5_5 C6_5 H6A_5 110.1 . . ?
C5_5 C6_5 H6B_5 110.1 . . ?
C5_5 C6_5 C7_5 108.1(9) . . ?
H6A_5 C6_5 H6B_5 108.4 . . ?
C7_5 C6_5 H6A_5 110.1 . . ?
C7_5 C6_5 H6B_5 110.1 . . ?
C6_5 C7_5 H7A_5 109.3 . . ?
C6_5 C7_5 H7B_5 109.3 . . ?
H7A_5 C7_5 H7B_5 107.9 . . ?
C8_5 C7_5 C6_5 111.8(11) . . ?
C8_5 C7_5 H7A_5 109.3 . . ?
C8_5 C7_5 H7B_5 109.3 . . ?
C7_5 C8_5 H8A_5 109.5 . . ?
C7_5 C8_5 H8B_5 109.5 . . ?
C7_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
N1_5 C9_5 H9A_5 108.0 . . ?
N1_5 C9_5 H9B_5 108.0 . . ?
H9A_5 C9_5 H9B_5 107.2 . . ?
C10_5 C9_5 N1_5 117.2(7) . . ?
C10_5 C9_5 H9A_5 108.0 . . ?
C10_5 C9_5 H9B_5 108.0 . . ?
C9_5 C10_5 H10A_5 109.5 . . ?
C9_5 C10_5 H10B_5 109.5 . . ?
C9_5 C10_5 C11_5 110.5(8) . . ?
H10A_5 C10_5 H10B_5 108.1 . . ?
C11_5 C10_5 H10A_5 109.5 . . ?
C11_5 C10_5 H10B_5 109.5 . . ?
C10_5 C11_5 H11A_5 108.6 . . ?
C10_5 C11_5 H11B_5 108.6 . . ?
H11A_5 C11_5 H11B_5 107.6 . . ?
C12_5 C11_5 C10_5 114.6(9) . . ?
C12_5 C11_5 H11A_5 108.6 . . ?
C12_5 C11_5 H11B_5 108.6 . . ?
C11_5 C12_5 H12A_5 109.5 . . ?
C11_5 C12_5 H12B_5 109.5 . . ?
C11_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
N1_5 C13_5 H13A_5 108.2 . . ?
N1_5 C13_5 H13B_5 108.2 . . ?
H13A_5 C13_5 H13B_5 107.4 . . ?
C14_5 C13_5 N1_5 116.3(8) . . ?
C14_5 C13_5 H13A_5 108.2 . . ?
C14_5 C13_5 H13B_5 108.2 . . ?
C13_5 C14_5 H14A_5 109.6 . . ?
C13_5 C14_5 H14B_5 109.6 . . ?
H14A_5 C14_5 H14B_5 108.1 . . ?
C15_5 C14_5 C13_5 110.5(8) . . ?
C15_5 C14_5 H14A_5 109.6 . . ?
C15_5 C14_5 H14B_5 109.6 . . ?
C14_5 C15_5 H15A_5 108.7 . . ?
C14_5 C15_5 H15B_5 108.7 . . ?
H15A_5 C15_5 H15B_5 107.6 . . ?
C16_5 C15_5 C14_5 114.3(10) . . ?
C16_5 C15_5 H15A_5 108.7 . . ?
C16_5 C15_5 H15B_5 108.7 . . ?
C15_5 C16_5 H16A_5 109.5 . . ?
C15_5 C16_5 H16B_5 109.5 . . ?
C15_5 C16_5 H16C_5 109.5 . . ?
H16A_5 C16_5 H16B_5 109.5 . . ?
H16A_5 C16_5 H16C_5 109.5 . . ?
H16B_5 C16_5 H16C_5 109.5 . . ?
C5_6 N1_6 C1_6 109.9(7) . . ?
C5_6 N1_6 C9_6 110.3(6) . . ?
C5_6 N1_6 C13_6 109.7(7) . . ?
C9_6 N1_6 C1_6 107.2(6) . . ?
C9_6 N1_6 C13_6 110.4(7) . . ?
C13_6 N1_6 C1_6 109.3(6) . . ?
N1_6 C1_6 H1A_6 108.2 . . ?
N1_6 C1_6 H1B_6 108.2 . . ?
H1A_6 C1_6 H1B_6 107.3 . . ?
C2_6 C1_6 N1_6 116.5(7) . . ?
C2_6 C1_6 H1A_6 108.2 . . ?
C2_6 C1_6 H1B_6 108.2 . . ?
C1_6 C2_6 H2A_6 109.9 . . ?
C1_6 C2_6 H2B_6 109.9 . . ?
C1_6 C2_6 C3_6 108.8(8) . . ?
H2A_6 C2_6 H2B_6 108.3 . . ?
C3_6 C2_6 H2A_6 109.9 . . ?
C3_6 C2_6 H2B_6 109.9 . . ?
C2_6 C3_6 H3A_6 108.5 . . ?
C2_6 C3_6 H3B_6 108.5 . . ?
H3A_6 C3_6 H3B_6 107.5 . . ?
C4_6 C3_6 C2_6 115.2(9) . . ?
C4_6 C3_6 H3A_6 108.5 . . ?
C4_6 C3_6 H3B_6 108.5 . . ?
C3_6 C4_6 H4A_6 109.5 . . ?
C3_6 C4_6 H4B_6 109.5 . . ?
C3_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
N1_6 C5_6 H5A_6 108.5 . . ?
N1_6 C5_6 H5B_6 108.5 . . ?
H5A_6 C5_6 H5B_6 107.5 . . ?
C6_6 C5_6 N1_6 115.1(7) . . ?
C6_6 C5_6 H5A_6 108.5 . . ?
C6_6 C5_6 H5B_6 108.5 . . ?
C5_6 C6_6 H6A_6 109.9 . . ?
C5_6 C6_6 H6B_6 109.9 . . ?
C5_6 C6_6 C7_6 109.1(7) . . ?
H6A_6 C6_6 H6B_6 108.3 . . ?
C7_6 C6_6 H6A_6 109.9 . . ?
C7_6 C6_6 H6B_6 109.9 . . ?
C6_6 C7_6 H7A_6 109.0 . . ?
C6_6 C7_6 H7B_6 109.0 . . ?
H7A_6 C7_6 H7B_6 107.8 . . ?
C8_6 C7_6 C6_6 113.0(8) . . ?
C8_6 C7_6 H7A_6 109.0 . . ?
C8_6 C7_6 H7B_6 109.0 . . ?
C7_6 C8_6 H8A_6 109.5 . . ?
C7_6 C8_6 H8B_6 109.5 . . ?
C7_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
N1_6 C9_6 H9A_6 108.2 . . ?
N1_6 C9_6 H9B_6 108.2 . . ?
H9A_6 C9_6 H9B_6 107.4 . . ?
C10_6 C9_6 N1_6 116.3(8) . . ?
C10_6 C9_6 H9A_6 108.2 . . ?
C10_6 C9_6 H9B_6 108.2 . . ?
C9_6 C10_6 H10A_6 110.1 . . ?
C9_6 C10_6 H10B_6 110.1 . . ?
C9_6 C10_6 C11_6 108.0(9) . . ?
H10A_6 C10_6 H10B_6 108.4 . . ?
C11_6 C10_6 H10A_6 110.1 . . ?
C11_6 C10_6 H10B_6 110.1 . . ?
C10_6 C11_6 H11A_6 109.7 . . ?
C10_6 C11_6 H11B_6 109.7 . . ?
H11A_6 C11_6 H11B_6 108.2 . . ?
C12_6 C11_6 C10_6 109.9(11) . . ?
C12_6 C11_6 H11A_6 109.7 . . ?
C12_6 C11_6 H11B_6 109.7 . . ?
C11_6 C12_6 H12A_6 109.5 . . ?
C11_6 C12_6 H12B_6 109.5 . . ?
C11_6 C12_6 H12C_6 109.5 . . ?
H12A_6 C12_6 H12B_6 109.5 . . ?
H12A_6 C12_6 H12C_6 109.5 . . ?
H12B_6 C12_6 H12C_6 109.5 . . ?
N1_6 C13_6 H13A_6 108.0 . . ?
N1_6 C13_6 H13B_6 108.0 . . ?
H13A_6 C13_6 H13B_6 107.3 . . ?
C14_6 C13_6 N1_6 117.0(8) . . ?
C14_6 C13_6 H13A_6 108.0 . . ?
C14_6 C13_6 H13B_6 108.0 . . ?
C13_6 C14_6 H14A_6 109.0 . . ?
C13_6 C14_6 H14B_6 109.0 . . ?
H14A_6 C14_6 H14B_6 107.8 . . ?
C15_6 C14_6 C13_6 112.7(10) . . ?
C15_6 C14_6 H14A_6 109.0 . . ?
C15_6 C14_6 H14B_6 109.0 . . ?
C14_6 C15_6 H15A_6 109.4 . . ?
C14_6 C15_6 H15B_6 109.4 . . ?
C14_6 C15_6 C16_6 111.1(11) . . ?
H15A_6 C15_6 H15B_6 108.0 . . ?
C16_6 C15_6 H15A_6 109.4 . . ?
C16_6 C15_6 H15B_6 109.4 . . ?
C15_6 C16_6 H16A_6 109.5 . . ?
C15_6 C16_6 H16B_6 109.5 . . ?
C15_6 C16_6 H16C_6 109.5 . . ?
H16A_6 C16_6 H16B_6 109.5 . . ?
H16A_6 C16_6 H16C_6 109.5 . . ?
H16B_6 C16_6 H16C_6 109.5 . . ?
O1_13 S1_13 C1_13 109.2(8) . . ?
O1_13 S1_13 C2_13 102.3(7) . . ?
C1_13 S1_13 C2_13 99.4(8) . . ?
S1_13 C1_13 H1A_13 109.5 . . ?
S1_13 C1_13 H1B_13 109.5 . . ?
S1_13 C1_13 H1C_13 109.5 . . ?
H1A_13 C1_13 H1B_13 109.5 . . ?
H1A_13 C1_13 H1C_13 109.5 . . ?
H1B_13 C1_13 H1C_13 109.5 . . ?
S1_13 C2_13 H2A_13 109.5 . . ?
S1_13 C2_13 H2B_13 109.5 . . ?
S1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
C1_9 N1_9 C5_9 107.7(9) . . ?
C1_9 N1_9 C9_9 109.6(11) . . ?
C9_9 N1_9 C5_9 107.1(9) . . ?
C13_9 N1_9 C1_9 111.1(10) . . ?
C13_9 N1_9 C5_9 111.5(11) . . ?
C13_9 N1_9 C9_9 109.7(9) . . ?
N1_9 C1_9 H1A_9 108.6 . . ?
N1_9 C1_9 H1B_9 108.6 . . ?
H1A_9 C1_9 H1B_9 107.6 . . ?
C2_9 C1_9 N1_9 114.8(11) . . ?
C2_9 C1_9 H1A_9 108.6 . . ?
C2_9 C1_9 H1B_9 108.6 . . ?
C1_9 C2_9 H2A_9 109.2 . . ?
C1_9 C2_9 H2B_9 109.2 . . ?
C1_9 C2_9 C3_9 111.9(14) . . ?
H2A_9 C2_9 H2B_9 107.9 . . ?
C3_9 C2_9 H2A_9 109.2 . . ?
C3_9 C2_9 H2B_9 109.2 . . ?
C2_9 C3_9 H3A_9 109.1 . . ?
C2_9 C3_9 H3B_9 109.1 . . ?
H3A_9 C3_9 H3B_9 107.8 . . ?
C4_9 C3_9 C2_9 112.6(12) . . ?
C4_9 C3_9 H3A_9 109.1 . . ?
C4_9 C3_9 H3B_9 109.1 . . ?
C3_9 C4_9 H4A_9 109.5 . . ?
C3_9 C4_9 H4B_9 109.5 . . ?
C3_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
N1_9 C5_9 H5A_9 109.8 . . ?
N1_9 C5_9 H5B_9 109.8 . . ?
N1_9 C5_9 C6_9 109.2(11) . . ?
H5A_9 C5_9 H5B_9 108.3 . . ?
C6_9 C5_9 H5A_9 109.8 . . ?
C6_9 C5_9 H5B_9 109.8 . . ?
C5_9 C6_9 H6A_9 109.6 . . ?
C5_9 C6_9 H6B_9 109.6 . . ?
H6A_9 C6_9 H6B_9 108.1 . . ?
C7_9 C6_9 C5_9 110.4(14) . . ?
C7_9 C6_9 H6A_9 109.6 . . ?
C7_9 C6_9 H6B_9 109.6 . . ?
C6_9 C7_9 H7A_9 108.1 . . ?
C6_9 C7_9 H7B_9 108.1 . . ?
H7A_9 C7_9 H7B_9 107.3 . . ?
C8_9 C7_9 C6_9 116.7(16) . . ?
C8_9 C7_9 H7A_9 108.1 . . ?
C8_9 C7_9 H7B_9 108.1 . . ?
C7_9 C8_9 H8A_9 109.5 . . ?
C7_9 C8_9 H8B_9 109.5 . . ?
C7_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
N1_9 C9_9 H9A_9 108.6 . . ?
N1_9 C9_9 H9B_9 108.6 . . ?
H9A_9 C9_9 H9B_9 107.6 . . ?
C10_9 C9_9 N1_9 114.8(11) . . ?
C10_9 C9_9 H9A_9 108.6 . . ?
C10_9 C9_9 H9B_9 108.6 . . ?
C9_9 C10_9 H10A_9 109.4 . . ?
C9_9 C10_9 H10B_9 109.4 . . ?
H10A_9 C10_9 H10B_9 108.0 . . ?
C11_9 C10_9 C9_9 111.0(14) . . ?
C11_9 C10_9 H10A_9 109.4 . . ?
C11_9 C10_9 H10B_9 109.4 . . ?
C10_9 C11_9 H11A_9 109.0 . . ?
C10_9 C11_9 H11B_9 109.0 . . ?
H11A_9 C11_9 H11B_9 107.8 . . ?
C12_9 C11_9 C10_9 113.0(14) . . ?
C12_9 C11_9 H11A_9 109.0 . . ?
C12_9 C11_9 H11B_9 109.0 . . ?
C11_9 C12_9 H12A_9 109.5 . . ?
C11_9 C12_9 H12B_9 109.5 . . ?
C11_9 C12_9 H12C_9 109.5 . . ?
H12A_9 C12_9 H12B_9 109.5 . . ?
H12A_9 C12_9 H12C_9 109.5 . . ?
H12B_9 C12_9 H12C_9 109.5 . . ?
N1_9 C13_9 H13A_9 108.6 . . ?
N1_9 C13_9 H13B_9 108.6 . . ?
N1_9 C13_9 C14_9 114.9(11) . . ?
H13A_9 C13_9 H13B_9 107.5 . . ?
C14_9 C13_9 H13A_9 108.6 . . ?
C14_9 C13_9 H13B_9 108.6 . . ?
C13_9 C14_9 H14A_9 109.6 . . ?
C13_9 C14_9 H14B_9 109.6 . . ?
H14A_9 C14_9 H14B_9 108.1 . . ?
C15_9 C14_9 C13_9 110.4(12) . . ?
C15_9 C14_9 H14A_9 109.6 . . ?
C15_9 C14_9 H14B_9 109.6 . . ?
C14_9 C15_9 H15A_9 108.1 . . ?
C14_9 C15_9 H15B_9 108.1 . . ?
H15A_9 C15_9 H15B_9 107.3 . . ?
C16_9 C15_9 C14_9 116.7(14) . . ?
C16_9 C15_9 H15A_9 108.1 . . ?
C16_9 C15_9 H15B_9 108.1 . . ?
C15_9 C16_9 H16A_9 109.5 . . ?
C15_9 C16_9 H16B_9 109.5 . . ?
C15_9 C16_9 H16C_9 109.5 . . ?
H16A_9 C16_9 H16B_9 109.5 . . ?
H16A_9 C16_9 H16C_9 109.5 . . ?
H16B_9 C16_9 H16C_9 109.5 . . ?
C1_2 N1_2 H1_2 110.7 . . ?
C1_2 N1_2 C44_2 124.2(6) . . ?
C44_2 N1_2 H1_2 109.6 . . ?
C1_2 N2_2 H2_2 114.4 . . ?
C1_2 N2_2 C2_2 131.3(7) . . ?
C2_2 N2_2 H2_2 114.4 . . ?
C3_2 N3_2 H3_2 125.6 . . ?
C3_2 N3_2 C8_2 108.8(6) . . ?
C8_2 N3_2 H3_2 125.6 . . ?
C9_2 N4_2 H4_2 117.6 . . ?
C14_2 N4_2 H4_2 117.6 . . ?
C14_2 N4_2 C9_2 124.8(7) . . ?
C14_2 N5_2 H5_2 118.1 . . ?
C14_2 N5_2 C15_2 123.8(7) . . ?
C15_2 N5_2 H5_2 118.1 . . ?
C22_2 N6_2 H6_2 118.1 . . ?
C23_2 N6_2 H6_2 118.1 . . ?
C23_2 N6_2 C22_2 123.8(7) . . ?
C23_2 N7_2 H7_2 117.0 . . ?
C23_2 N7_2 C24_2 126.0(7) . . ?
C24_2 N7_2 H7_2 117.0 . . ?
C25_2 N8_2 H8_2 125.4 . . ?
C25_2 N8_2 C30_2 109.1(6) . . ?
C30_2 N8_2 H8_2 125.4 . . ?
C31_2 N9_2 H9_2 114.3 . . ?
C36_2 N9_2 H9_2 114.3 . . ?
C36_2 N9_2 C31_2 131.5(7) . . ?
C36_2 N10_2 H10_2 117.9 . . ?
C36_2 N10_2 C37_2 124.3(7) . . ?
C37_2 N10_2 H10_2 117.9 . . ?
N1_2 C1_2 S1_2 121.8(5) . . ?
N1_2 C1_2 N2_2 113.8(7) . . ?
N2_2 C1_2 S1_2 124.4(6) . . ?
C3_2 C2_2 N2_2 116.5(6) . . ?
C7_2 C2_2 N2_2 126.3(7) . . ?
C7_2 C2_2 C3_2 117.1(6) . . ?
N3_2 C3_2 C2_2 128.9(6) . . ?
N3_2 C3_2 C4_2 110.1(6) . . ?
C4_2 C3_2 C2_2 121.1(6) . . ?
C3_2 C4_2 C13_2 105.7(5) . . ?
C5_2 C4_2 C3_2 119.9(6) . . ?
C5_2 C4_2 C13_2 134.4(6) . . ?
C4_2 C5_2 H5A_2 119.8 . . ?
C6_2 C5_2 C4_2 120.4(7) . . ?
C6_2 C5_2 H5A_2 119.8 . . ?
C5_2 C6_2 H6A_2 90.5 . . ?
C5_2 C6_2 C7_2 117.9(6) . . ?
C5_2 C6_2 C45_2 123.0(6) . . ?
C7_2 C6_2 H6A_2 90.5 . . ?
C7_2 C6_2 C45_2 119.1(6) . . ?
C45_2 C6_2 H6A_2 90.5 . . ?
C2_2 C7_2 C6_2 123.7(7) . . ?
C2_2 C7_2 H7A_2 118.1 . . ?
C6_2 C7_2 H7A_2 118.1 . . ?
N3_2 C8_2 C13_2 109.5(5) . . ?
C9_2 C8_2 N3_2 129.6(6) . . ?
C9_2 C8_2 C13_2 120.8(6) . . ?
C8_2 C9_2 N4_2 118.8(6) . . ?
C10_2 C9_2 N4_2 122.2(6) . . ?
C10_2 C9_2 C8_2 118.7(6) . . ?
C9_2 C10_2 H10A_2 119.0 . . ?
C9_2 C10_2 C11_2 122.0(7) . . ?
C11_2 C10_2 H10A_2 119.0 . . ?
C10_2 C11_2 C49_2 118.7(6) . . ?
C12_2 C11_2 C10_2 118.0(6) . . ?
C12_2 C11_2 C49_2 123.2(7) . . ?
C11_2 C12_2 H12_2 119.6 . . ?
C11_2 C12_2 C13_2 120.9(7) . . ?
C13_2 C12_2 H12_2 119.6 . . ?
C8_2 C13_2 C4_2 105.9(5) . . ?
C12_2 C13_2 C4_2 134.5(6) . . ?
C12_2 C13_2 C8_2 119.5(6) . . ?
N4_2 C14_2 S2_2 121.6(6) . . ?
N5_2 C14_2 S2_2 125.1(6) . . ?
N5_2 C14_2 N4_2 113.3(7) . . ?
N5_2 C15_2 H15A_2 109.4 . . ?
N5_2 C15_2 H15B_2 109.4 . . ?
N5_2 C15_2 C16_2 111.3(8) . . ?
H15A_2 C15_2 H15B_2 108.0 . . ?
C16_2 C15_2 H15A_2 109.4 . . ?
C16_2 C15_2 H15B_2 109.4 . . ?
C17_2 C16_2 C15_2 121.3(8) . . ?
C17_2 C16_2 C21_2 117.8(7) . . ?
C21_2 C16_2 C15_2 121.0(7) . . ?
C16_2 C17_2 H17_2 119.5 . . ?
C16_2 C17_2 C18_2 120.9(7) . . ?
C18_2 C17_2 H17_2 119.5 . . ?
C17_2 C18_2 H18_2 119.2 . . ?
C19_2 C18_2 C17_2 121.7(7) . . ?
C19_2 C18_2 H18_2 119.2 . . ?
C18_2 C19_2 C22_2 122.8(7) . . ?
C20_2 C19_2 C18_2 116.7(7) . . ?
C20_2 C19_2 C22_2 120.4(7) . . ?
C19_2 C20_2 H20_2 119.3 . . ?
C19_2 C20_2 C21_2 121.5(7) . . ?
C21_2 C20_2 H20_2 119.3 . . ?
C16_2 C21_2 C20_2 121.4(7) . . ?
C16_2 C21_2 H21_2 119.3 . . ?
C20_2 C21_2 H21_2 119.3 . . ?
N6_2 C22_2 C19_2 114.0(6) . . ?
N6_2 C22_2 H22A_2 108.8 . . ?
N6_2 C22_2 H22B_2 108.8 . . ?
C19_2 C22_2 H22A_2 108.8 . . ?
C19_2 C22_2 H22B_2 108.8 . . ?
H22A_2 C22_2 H22B_2 107.7 . . ?
N6_2 C23_2 S3_2 123.4(6) . . ?
N6_2 C23_2 N7_2 112.3(7) . . ?
N7_2 C23_2 S3_2 124.3(6) . . ?
C25_2 C24_2 N7_2 119.0(6) . . ?
C29_2 C24_2 N7_2 122.8(6) . . ?
C29_2 C24_2 C25_2 118.2(6) . . ?
N8_2 C25_2 C24_2 131.0(6) . . ?
N8_2 C25_2 C26_2 109.7(5) . . ?
C24_2 C25_2 C26_2 119.3(6) . . ?
C25_2 C26_2 C35_2 105.4(5) . . ?
C27_2 C26_2 C25_2 121.1(6) . . ?
C27_2 C26_2 C35_2 133.4(6) . . ?
C26_2 C27_2 H27_2 119.9 . . ?
C26_2 C27_2 C28_2 120.1(7) . . ?
C28_2 C27_2 H27_2 119.9 . . ?
C27_2 C28_2 C29_2 117.3(6) . . ?
C27_2 C28_2 C53_2 121.5(7) . . ?
C29_2 C28_2 C53_2 121.0(6) . . ?
C24_2 C29_2 C28_2 123.5(7) . . ?
C24_2 C29_2 H29_2 118.2 . . ?
C28_2 C29_2 H29_2 118.2 . . ?
N8_2 C30_2 C31_2 129.7(6) . . ?
N8_2 C30_2 C35_2 109.4(5) . . ?
C35_2 C30_2 C31_2 120.5(6) . . ?
C30_2 C31_2 N9_2 117.8(6) . . ?
C32_2 C31_2 N9_2 125.5(6) . . ?
C32_2 C31_2 C30_2 116.5(6) . . ?
C31_2 C32_2 H32_2 118.0 . . ?
C31_2 C32_2 C33_2 124.1(6) . . ?
C33_2 C32_2 H32_2 118.0 . . ?
C32_2 C33_2 C57_2 118.3(6) . . ?
C34_2 C33_2 C32_2 117.7(6) . . ?
C34_2 C33_2 C57_2 123.8(7) . . ?
C33_2 C34_2 H34_2 120.2 . . ?
C33_2 C34_2 C35_2 119.5(7) . . ?
C35_2 C34_2 H34_2 120.2 . . ?
C30_2 C35_2 C26_2 106.4(5) . . ?
C34_2 C35_2 C26_2 132.2(6) . . ?
C34_2 C35_2 C30_2 121.4(6) . . ?
N9_2 C36_2 S4_2 125.9(6) . . ?
N10_2 C36_2 S4_2 120.6(5) . . ?
N10_2 C36_2 N9_2 113.5(6) . . ?
N10_2 C37_2 H37A_2 108.4 . . ?
N10_2 C37_2 H37B_2 108.4 . . ?
N10_2 C37_2 C38_2 115.5(6) . . ?
H37A_2 C37_2 H37B_2 107.5 . . ?
C38_2 C37_2 H37A_2 108.4 . . ?
C38_2 C37_2 H37B_2 108.4 . . ?
C39_2 C38_2 C37_2 121.5(6) . . ?
C43_2 C38_2 C37_2 121.2(6) . . ?
C43_2 C38_2 C39_2 117.1(6) . . ?
C38_2 C39_2 H39_2 119.8 . . ?
C38_2 C39_2 C40_2 120.4(7) . . ?
C40_2 C39_2 H39_2 119.8 . . ?
C39_2 C40_2 H40_2 119.0 . . ?
C41_2 C40_2 C39_2 121.9(7) . . ?
C41_2 C40_2 H40_2 119.0 . . ?
C40_2 C41_2 C42_2 117.6(7) . . ?
C40_2 C41_2 C44_2 122.3(7) . . ?
C42_2 C41_2 C44_2 120.1(7) . . ?
C41_2 C42_2 H42_2 119.7 . . ?
C41_2 C42_2 C43_2 120.6(7) . . ?
C43_2 C42_2 H42_2 119.7 . . ?
C38_2 C43_2 C42_2 122.4(7) . . ?
C38_2 C43_2 H43_2 118.8 . . ?
C42_2 C43_2 H43_2 118.8 . . ?
N1_2 C44_2 C41_2 112.6(7) . . ?
N1_2 C44_2 H44A_2 109.1 . . ?
N1_2 C44_2 H44B_2 109.1 . . ?
C41_2 C44_2 H44A_2 109.1 . . ?
C41_2 C44_2 H44B_2 109.1 . . ?
H44A_2 C44_2 H44B_2 107.8 . . ?
C6_2 C45_2 C46_2 111.0(6) . . ?
C6_2 C45_2 C47_2 108.9(7) . . ?
C6_2 C45_2 C48_2 113.2(6) . . ?
C47_2 C45_2 C46_2 108.6(7) . . ?
C47_2 C45_2 C48_2 108.0(7) . . ?
C48_2 C45_2 C46_2 107.0(7) . . ?
C45_2 C46_2 H46A_2 109.5 . . ?
C45_2 C46_2 H46B_2 109.5 . . ?
C45_2 C46_2 H46C_2 109.5 . . ?
H46A_2 C46_2 H46B_2 109.5 . . ?
H46A_2 C46_2 H46C_2 109.5 . . ?
H46B_2 C46_2 H46C_2 109.5 . . ?
C45_2 C47_2 H47A_2 109.5 . . ?
C45_2 C47_2 H47B_2 109.5 . . ?
C45_2 C47_2 H47C_2 109.5 . . ?
H47A_2 C47_2 H47B_2 109.5 . . ?
H47A_2 C47_2 H47C_2 109.5 . . ?
H47B_2 C47_2 H47C_2 109.5 . . ?
C45_2 C48_2 H48A_2 109.5 . . ?
C45_2 C48_2 H48B_2 109.5 . . ?
C45_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
C11_2 C49_2 C51_2 110.0(7) . . ?
C50_2 C49_2 C11_2 111.7(7) . . ?
C50_2 C49_2 C51_2 109.0(8) . . ?
C52_2 C49_2 C11_2 111.0(7) . . ?
C52_2 C49_2 C50_2 107.8(7) . . ?
C52_2 C49_2 C51_2 107.2(8) . . ?
C49_2 C50_2 H50A_2 109.5 . . ?
C49_2 C50_2 H50B_2 109.5 . . ?
C49_2 C50_2 H50C_2 109.5 . . ?
H50A_2 C50_2 H50B_2 109.5 . . ?
H50A_2 C50_2 H50C_2 109.5 . . ?
H50B_2 C50_2 H50C_2 109.5 . . ?
C49_2 C51_2 H51A_2 109.5 . . ?
C49_2 C51_2 H51B_2 109.5 . . ?
C49_2 C51_2 H51C_2 109.5 . . ?
H51A_2 C51_2 H51B_2 109.5 . . ?
H51A_2 C51_2 H51C_2 109.5 . . ?
H51B_2 C51_2 H51C_2 109.5 . . ?
C49_2 C52_2 H52A_2 109.5 . . ?
C49_2 C52_2 H52B_2 109.5 . . ?
C49_2 C52_2 H52C_2 109.5 . . ?
H52A_2 C52_2 H52B_2 109.5 . . ?
H52A_2 C52_2 H52C_2 109.5 . . ?
H52B_2 C52_2 H52C_2 109.5 . . ?
C28_2 C53_2 C54_2 110.2(8) . . ?
C28_2 C53_2 C56_2 110.1(8) . . ?
C55_2 C53_2 C28_2 113.6(7) . . ?
C55_2 C53_2 C54_2 106.7(8) . . ?
C55_2 C53_2 C56_2 109.2(8) . . ?
C56_2 C53_2 C54_2 106.8(8) . . ?
C53_2 C54_2 H54A_2 109.5 . . ?
C53_2 C54_2 H54B_2 109.5 . . ?
C53_2 C54_2 H54C_2 109.5 . . ?
H54A_2 C54_2 H54B_2 109.5 . . ?
H54A_2 C54_2 H54C_2 109.5 . . ?
H54B_2 C54_2 H54C_2 109.5 . . ?
C53_2 C55_2 H55A_2 109.5 . . ?
C53_2 C55_2 H55B_2 109.5 . . ?
C53_2 C55_2 H55C_2 109.5 . . ?
H55A_2 C55_2 H55B_2 109.5 . . ?
H55A_2 C55_2 H55C_2 109.5 . . ?
H55B_2 C55_2 H55C_2 109.5 . . ?
C53_2 C56_2 H56A_2 109.5 . . ?
C53_2 C56_2 H56B_2 109.5 . . ?
C53_2 C56_2 H56C_2 109.5 . . ?
H56A_2 C56_2 H56B_2 109.5 . . ?
H56A_2 C56_2 H56C_2 109.5 . . ?
H56B_2 C56_2 H56C_2 109.5 . . ?
C33_2 C57_2 C58_2 110.4(8) . . ?
C33_2 C57_2 C59_2 111.6(8) . . ?
C33_2 C57_2 C60_2 111.3(7) . . ?
C58_2 C57_2 C60_2 108.5(8) . . ?
C59_2 C57_2 C58_2 107.0(8) . . ?
C59_2 C57_2 C60_2 107.9(8) . . ?
C57_2 C58_2 H58A_2 109.5 . . ?
C57_2 C58_2 H58B_2 109.5 . . ?
C57_2 C58_2 H58C_2 109.5 . . ?
H58A_2 C58_2 H58B_2 109.5 . . ?
H58A_2 C58_2 H58C_2 109.5 . . ?
H58B_2 C58_2 H58C_2 109.5 . . ?
C57_2 C59_2 H59A_2 109.5 . . ?
C57_2 C59_2 H59B_2 109.5 . . ?
C57_2 C59_2 H59C_2 109.5 . . ?
H59A_2 C59_2 H59B_2 109.5 . . ?
H59A_2 C59_2 H59C_2 109.5 . . ?
H59B_2 C59_2 H59C_2 109.5 . . ?
C57_2 C60_2 H60A_2 109.5 . . ?
C57_2 C60_2 H60B_2 109.5 . . ?
C57_2 C60_2 H60C_2 109.5 . . ?
H60A_2 C60_2 H60B_2 109.5 . . ?
H60A_2 C60_2 H60C_2 109.5 . . ?
H60B_2 C60_2 H60C_2 109.5 . . ?
C5_8 N1_8 C1_8 107.4(9) . . ?
C9_8 N1_8 C1_8 109.7(9) . . ?
C9_8 N1_8 C5_8 110.4(9) . . ?
C9_8 N1_8 C13_8 111.6(9) . . ?
C13_8 N1_8 C1_8 109.3(8) . . ?
C13_8 N1_8 C5_8 108.3(9) . . ?
N1_8 C1_8 H1A_8 108.4 . . ?
N1_8 C1_8 H1B_8 108.4 . . ?
H1A_8 C1_8 H1B_8 107.5 . . ?
C2_8 C1_8 N1_8 115.5(10) . . ?
C2_8 C1_8 H1A_8 108.4 . . ?
C2_8 C1_8 H1B_8 108.4 . . ?
C1_8 C2_8 H2A_8 109.8 . . ?
C1_8 C2_8 H2B_8 109.8 . . ?
C1_8 C2_8 C3_8 109.2(11) . . ?
H2A_8 C2_8 H2B_8 108.3 . . ?
C3_8 C2_8 H2A_8 109.8 . . ?
C3_8 C2_8 H2B_8 109.8 . . ?
C2_8 C3_8 H3A_8 109.0 . . ?
C2_8 C3_8 H3B_8 109.0 . . ?
H3A_8 C3_8 H3B_8 107.8 . . ?
C4_8 C3_8 C2_8 112.8(13) . . ?
C4_8 C3_8 H3A_8 109.0 . . ?
C4_8 C3_8 H3B_8 109.0 . . ?
C3_8 C4_8 H4A_8 109.5 . . ?
C3_8 C4_8 H4B_8 109.5 . . ?
C3_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
N1_8 C5_8 H5A_8 109.2 . . ?
N1_8 C5_8 H5B_8 109.2 . . ?
H5A_8 C5_8 H5B_8 107.9 . . ?
C6_8 C5_8 N1_8 112.1(10) . . ?
C6_8 C5_8 H5A_8 109.2 . . ?
C6_8 C5_8 H5B_8 109.2 . . ?
C5_8 C6_8 H6A_8 110.1 . . ?
C5_8 C6_8 H6B_8 110.1 . . ?
C5_8 C6_8 C7_8 108.2(12) . . ?
H6A_8 C6_8 H6B_8 108.4 . . ?
C7_8 C6_8 H6A_8 110.1 . . ?
C7_8 C6_8 H6B_8 110.1 . . ?
C6_8 C7_8 H7A_8 110.0 . . ?
C6_8 C7_8 H7B_8 110.0 . . ?
H7A_8 C7_8 H7B_8 108.4 . . ?
C8_8 C7_8 C6_8 108.3(13) . . ?
C8_8 C7_8 H7A_8 110.0 . . ?
C8_8 C7_8 H7B_8 110.0 . . ?
C7_8 C8_8 H8A_8 109.5 . . ?
C7_8 C8_8 H8B_8 109.5 . . ?
C7_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
N1_8 C9_8 H9A_8 107.6 . . ?
N1_8 C9_8 H9B_8 107.6 . . ?
H9A_8 C9_8 H9B_8 107.0 . . ?
C10_8 C9_8 N1_8 119.1(13) . . ?
C10_8 C9_8 H9A_8 107.6 . . ?
C10_8 C9_8 H9B_8 107.6 . . ?
C9_8 C10_8 H10A_8 109.8 . . ?
C9_8 C10_8 H10B_8 109.8 . . ?
C9_8 C10_8 C11_8 109.2(13) . . ?
H10A_8 C10_8 H10B_8 108.3 . . ?
C11_8 C10_8 H10A_8 109.8 . . ?
C11_8 C10_8 H10B_8 109.8 . . ?
C10_8 C11_8 H11A_8 109.9 . . ?
C10_8 C11_8 H11B_8 109.9 . . ?
H11A_8 C11_8 H11B_8 108.3 . . ?
C12_8 C11_8 C10_8 108.9(12) . . ?
C12_8 C11_8 H11A_8 109.9 . . ?
C12_8 C11_8 H11B_8 109.9 . . ?
C11_8 C12_8 H12A_8 109.5 . . ?
C11_8 C12_8 H12B_8 109.5 . . ?
C11_8 C12_8 H12C_8 109.5 . . ?
H12A_8 C12_8 H12B_8 109.5 . . ?
H12A_8 C12_8 H12C_8 109.5 . . ?
H12B_8 C12_8 H12C_8 109.5 . . ?
N1_8 C13_8 H13A_8 108.4 . . ?
N1_8 C13_8 H13B_8 108.4 . . ?
H13A_8 C13_8 H13B_8 107.5 . . ?
C14_8 C13_8 N1_8 115.4(10) . . ?
C14_8 C13_8 H13A_8 108.4 . . ?
C14_8 C13_8 H13B_8 108.4 . . ?
C13_8 C14_8 H14A_8 109.7 . . ?
C13_8 C14_8 H14B_8 109.7 . . ?
C13_8 C14_8 C15_8 109.6(12) . . ?
H14A_8 C14_8 H14B_8 108.2 . . ?
C15_8 C14_8 H14A_8 109.7 . . ?
C15_8 C14_8 H14B_8 109.7 . . ?
C14_8 C15_8 H15A_8 109.2 . . ?
C14_8 C15_8 H15B_8 109.2 . . ?
H15A_8 C15_8 H15B_8 107.9 . . ?
C16_8 C15_8 C14_8 112.1(13) . . ?
C16_8 C15_8 H15A_8 109.2 . . ?
C16_8 C15_8 H15B_8 109.2 . . ?
C15_8 C16_8 H16A_8 109.5 . . ?
C15_8 C16_8 H16B_8 109.5 . . ?
C15_8 C16_8 H16C_8 109.5 . . ?
H16A_8 C16_8 H16B_8 109.5 . . ?
H16A_8 C16_8 H16C_8 109.5 . . ?
H16B_8 C16_8 H16C_8 109.5 . . ?
C1_1 N1_1 H1_1 118.3 . . ?
C1_1 N1_1 C44_1 123.5(7) . . ?
C44_1 N1_1 H1_1 118.3 . . ?
C1_1 N2_1 H2_1 115.7 . . ?
C1_1 N2_1 C2_1 128.6(6) . . ?
C2_1 N2_1 H2_1 115.7 . . ?
C3_1 N3_1 H3_1 126.0 . . ?
C3_1 N3_1 C8_1 108.0(6) . . ?
C8_1 N3_1 H3_1 126.0 . . ?
C9_1 N4_1 H4_1 113.2 . . ?
C14_1 N4_1 H4_1 113.2 . . ?
C14_1 N4_1 C9_1 133.6(6) . . ?
C14_1 N5_1 H5_1 117.7 . . ?
C14_1 N5_1 C15_1 124.6(7) . . ?
C15_1 N5_1 H5_1 117.7 . . ?
C22_1 N6_1 H6_1 118.2 . . ?
C23_1 N6_1 H6_1 118.2 . . ?
C23_1 N6_1 C22_1 123.5(7) . . ?
C23_1 N7_1 H7_1 114.5 . . ?
C23_1 N7_1 C24_1 131.0(7) . . ?
C24_1 N7_1 H7_1 114.5 . . ?
C25_1 N8_1 H8_1 126.0 . . ?
C25_1 N8_1 C30_1 108.0(6) . . ?
C30_1 N8_1 H8_1 126.0 . . ?
C31_1 N9_1 H9_1 116.9 . . ?
C36_1 N9_1 H9_1 116.9 . . ?
C36_1 N9_1 C31_1 126.3(7) . . ?
C36_1 N10_1 H10_1 117.9 . . ?
C36_1 N10_1 C37_1 124.2(7) . . ?
C37_1 N10_1 H10_1 117.9 . . ?
N1_1 C1_1 S1_1 122.5(5) . . ?
N1_1 C1_1 N2_1 112.8(6) . . ?
N2_1 C1_1 S1_1 124.7(5) . . ?
C3_1 C2_1 N2_1 117.6(6) . . ?
C7_1 C2_1 N2_1 125.7(6) . . ?
C7_1 C2_1 C3_1 116.7(6) . . ?
N3_1 C3_1 C2_1 128.9(6) . . ?
N3_1 C3_1 C4_1 109.9(5) . . ?
C4_1 C3_1 C2_1 121.2(6) . . ?
C3_1 C4_1 C13_1 106.2(5) . . ?
C5_1 C4_1 C3_1 120.5(6) . . ?
C5_1 C4_1 C13_1 133.3(6) . . ?
C4_1 C5_1 H5A_1 120.3 . . ?
C6_1 C5_1 C4_1 119.3(6) . . ?
C6_1 C5_1 H5A_1 120.3 . . ?
C5_1 C6_1 C7_1 118.5(6) . . ?
C5_1 C6_1 C45_1 123.1(6) . . ?
C7_1 C6_1 C45_1 118.4(6) . . ?
C2_1 C7_1 C6_1 123.6(6) . . ?
C2_1 C7_1 H7A_1 118.2 . . ?
C6_1 C7_1 H7A_1 118.2 . . ?
N3_1 C8_1 C13_1 109.6(5) . . ?
C9_1 C8_1 N3_1 128.5(6) . . ?
C9_1 C8_1 C13_1 121.8(6) . . ?
C8_1 C9_1 N4_1 118.6(6) . . ?
C10_1 C9_1 N4_1 125.1(6) . . ?
C10_1 C9_1 C8_1 116.3(6) . . ?
C9_1 C10_1 H10A_1 118.3 . . ?
C9_1 C10_1 C11_1 123.3(6) . . ?
C11_1 C10_1 H10A_1 118.3 . . ?
C10_1 C11_1 C49_1 118.3(6) . . ?
C12_1 C11_1 C10_1 118.4(6) . . ?
C12_1 C11_1 C49_1 123.3(6) . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C11_1 C12_1 C13_1 120.0(7) . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C8_1 C13_1 C4_1 106.3(5) . . ?
C12_1 C13_1 C4_1 133.5(6) . . ?
C12_1 C13_1 C8_1 120.2(6) . . ?
N4_1 C14_1 S2_1 124.5(6) . . ?
N5_1 C14_1 S2_1 121.2(5) . . ?
N5_1 C14_1 N4_1 114.3(6) . . ?
N5_1 C15_1 H15A_1 108.5 . . ?
N5_1 C15_1 H15B_1 108.5 . . ?
N5_1 C15_1 C16_1 115.1(6) . . ?
H15A_1 C15_1 H15B_1 107.5 . . ?
C16_1 C15_1 H15A_1 108.5 . . ?
C16_1 C15_1 H15B_1 108.5 . . ?
C17_1 C16_1 C15_1 123.5(7) . . ?
C17_1 C16_1 C21_1 117.5(7) . . ?
C21_1 C16_1 C15_1 118.8(7) . . ?
C16_1 C17_1 H17_1 118.8 . . ?
C16_1 C17_1 C18_1 122.3(7) . . ?
C18_1 C17_1 H17_1 118.8 . . ?
C17_1 C18_1 H18_1 119.9 . . ?
C19_1 C18_1 C17_1 120.3(7) . . ?
C19_1 C18_1 H18_1 119.9 . . ?
C18_1 C19_1 C22_1 120.7(7) . . ?
C20_1 C19_1 C18_1 117.8(7) . . ?
C20_1 C19_1 C22_1 121.5(7) . . ?
C19_1 C20_1 H20_1 119.2 . . ?
C19_1 C20_1 C21_1 121.7(7) . . ?
C21_1 C20_1 H20_1 119.2 . . ?
C16_1 C21_1 C20_1 120.3(7) . . ?
C16_1 C21_1 H21_1 119.8 . . ?
C20_1 C21_1 H21_1 119.8 . . ?
N6_1 C22_1 C19_1 109.2(6) . . ?
N6_1 C22_1 H22A_1 109.8 . . ?
N6_1 C22_1 H22B_1 109.8 . . ?
C19_1 C22_1 H22A_1 109.8 . . ?
C19_1 C22_1 H22B_1 109.8 . . ?
H22A_1 C22_1 H22B_1 108.3 . . ?
N6_1 C23_1 S3_1 121.9(5) . . ?
N6_1 C23_1 N7_1 112.9(7) . . ?
N7_1 C23_1 S3_1 125.3(6) . . ?
C25_1 C24_1 N7_1 116.6(6) . . ?
C29_1 C24_1 N7_1 125.7(6) . . ?
C29_1 C24_1 C25_1 117.6(6) . . ?
N8_1 C25_1 C24_1 128.8(6) . . ?
N8_1 C25_1 C26_1 110.1(5) . . ?
C24_1 C25_1 C26_1 121.1(6) . . ?
C25_1 C26_1 C35_1 106.0(5) . . ?
C27_1 C26_1 C25_1 119.5(6) . . ?
C27_1 C26_1 C35_1 134.5(6) . . ?
C26_1 C27_1 H27_1 119.6 . . ?
C28_1 C27_1 C26_1 120.8(6) . . ?
C28_1 C27_1 H27_1 119.6 . . ?
C27_1 C28_1 C29_1 118.5(6) . . ?
C27_1 C28_1 C53_1 120.2(6) . . ?
C29_1 C28_1 C53_1 121.2(6) . . ?
C24_1 C29_1 C28_1 122.5(6) . . ?
C24_1 C29_1 H29_1 118.8 . . ?
C28_1 C29_1 H29_1 118.8 . . ?
N8_1 C30_1 C31_1 129.1(6) . . ?
N8_1 C30_1 C35_1 110.1(5) . . ?
C31_1 C30_1 C35_1 120.8(6) . . ?
C30_1 C31_1 N9_1 119.2(6) . . ?
C32_1 C31_1 N9_1 122.4(6) . . ?
C32_1 C31_1 C30_1 118.3(6) . . ?
C31_1 C32_1 H32_1 118.7 . . ?
C31_1 C32_1 C33_1 122.5(6) . . ?
C33_1 C32_1 H32_1 118.7 . . ?
C32_1 C33_1 C57_1 120.0(6) . . ?
C34_1 C33_1 C32_1 117.3(6) . . ?
C34_1 C33_1 C57_1 122.7(6) . . ?
C33_1 C34_1 H34_1 119.2 . . ?
C35_1 C34_1 C33_1 121.7(7) . . ?
C35_1 C34_1 H34_1 119.2 . . ?
C30_1 C35_1 C26_1 105.7(5) . . ?
C34_1 C35_1 C26_1 134.9(6) . . ?
C34_1 C35_1 C30_1 119.4(6) . . ?
N9_1 C36_1 S4_1 122.4(6) . . ?
N10_1 C36_1 S4_1 123.5(6) . . ?
N10_1 C36_1 N9_1 114.1(7) . . ?
N10_1 C37_1 H37A_1 109.4 . . ?
N10_1 C37_1 H37B_1 109.4 . . ?
N10_1 C37_1 C38_1 111.4(8) . . ?
H37A_1 C37_1 H37B_1 108.0 . . ?
C38_1 C37_1 H37A_1 109.4 . . ?
C38_1 C37_1 H37B_1 109.4 . . ?
C39_1 C38_1 C37_1 120.1(8) . . ?
C43_1 C38_1 C37_1 122.5(8) . . ?
C43_1 C38_1 C39_1 117.3(8) . . ?
C38_1 C39_1 H39_1 119.5 . . ?
C38_1 C39_1 C40_1 121.0(8) . . ?
C40_1 C39_1 H39_1 119.5 . . ?
C39_1 C40_1 H40_1 119.1 . . ?
C41_1 C40_1 C39_1 121.8(8) . . ?
C41_1 C40_1 H40_1 119.1 . . ?
C40_1 C41_1 C42_1 116.9(7) . . ?
C40_1 C41_1 C44_1 122.5(7) . . ?
C42_1 C41_1 C44_1 120.6(7) . . ?
C41_1 C42_1 H42_1 119.7 . . ?
C41_1 C42_1 C43_1 120.6(8) . . ?
C43_1 C42_1 H42_1 119.7 . . ?
C38_1 C43_1 C42_1 122.2(8) . . ?
C38_1 C43_1 H43_1 118.9 . . ?
C42_1 C43_1 H43_1 118.9 . . ?
N1_1 C44_1 C41_1 112.1(6) . . ?
N1_1 C44_1 H44A_1 109.2 . . ?
N1_1 C44_1 H44B_1 109.2 . . ?
C41_1 C44_1 H44A_1 109.2 . . ?
C41_1 C44_1 H44B_1 109.2 . . ?
H44A_1 C44_1 H44B_1 107.9 . . ?
C6_1 C45_1 C46_1 109.7(6) . . ?
C47_1 C45_1 C6_1 112.2(6) . . ?
C47_1 C45_1 C46_1 108.0(7) . . ?
C47_1 C45_1 C48_1 106.8(6) . . ?
C48_1 C45_1 C6_1 110.2(6) . . ?
C48_1 C45_1 C46_1 110.0(6) . . ?
C45_1 C46_1 H46A_1 109.5 . . ?
C45_1 C46_1 H46B_1 109.5 . . ?
C45_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
C45_1 C47_1 H47A_1 109.5 . . ?
C45_1 C47_1 H47B_1 109.5 . . ?
C45_1 C47_1 H47C_1 109.5 . . ?
H47A_1 C47_1 H47B_1 109.5 . . ?
H47A_1 C47_1 H47C_1 109.5 . . ?
H47B_1 C47_1 H47C_1 109.5 . . ?
C45_1 C48_1 H48A_1 109.5 . . ?
C45_1 C48_1 H48B_1 109.5 . . ?
C45_1 C48_1 H48C_1 109.5 . . ?
H48A_1 C48_1 H48B_1 109.5 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
C11_1 C49_1 C51_1 110.3(7) . . ?
C50_1 C49_1 C11_1 111.2(6) . . ?
C50_1 C49_1 C51_1 107.9(7) . . ?
C50_1 C49_1 C52_1 108.4(7) . . ?
C52_1 C49_1 C11_1 110.0(7) . . ?
C52_1 C49_1 C51_1 108.9(7) . . ?
C49_1 C50_1 H50A_1 109.5 . . ?
C49_1 C50_1 H50B_1 109.5 . . ?
C49_1 C50_1 H50C_1 109.5 . . ?
H50A_1 C50_1 H50B_1 109.5 . . ?
H50A_1 C50_1 H50C_1 109.5 . . ?
H50B_1 C50_1 H50C_1 109.5 . . ?
C49_1 C51_1 H51A_1 109.5 . . ?
C49_1 C51_1 H51B_1 109.5 . . ?
C49_1 C51_1 H51C_1 109.5 . . ?
H51A_1 C51_1 H51B_1 109.5 . . ?
H51A_1 C51_1 H51C_1 109.5 . . ?
H51B_1 C51_1 H51C_1 109.5 . . ?
C49_1 C52_1 H52A_1 109.5 . . ?
C49_1 C52_1 H52B_1 109.5 . . ?
C49_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
C28_1 C53_1 C54_1 109.7(7) . . ?
C28_1 C53_1 C55_1 109.6(6) . . ?
C55_1 C53_1 C54_1 108.2(7) . . ?
C56_1 C53_1 C28_1 112.7(6) . . ?
C56_1 C53_1 C54_1 108.8(7) . . ?
C56_1 C53_1 C55_1 107.7(7) . . ?
C53_1 C54_1 H54A_1 109.5 . . ?
C53_1 C54_1 H54B_1 109.5 . . ?
C53_1 C54_1 H54C_1 109.5 . . ?
H54A_1 C54_1 H54B_1 109.5 . . ?
H54A_1 C54_1 H54C_1 109.5 . . ?
H54B_1 C54_1 H54C_1 109.5 . . ?
C53_1 C55_1 H55A_1 109.5 . . ?
C53_1 C55_1 H55B_1 109.5 . . ?
C53_1 C55_1 H55C_1 109.5 . . ?
H55A_1 C55_1 H55B_1 109.5 . . ?
H55A_1 C55_1 H55C_1 109.5 . . ?
H55B_1 C55_1 H55C_1 109.5 . . ?
C53_1 C56_1 H56A_1 109.5 . . ?
C53_1 C56_1 H56B_1 109.5 . . ?
C53_1 C56_1 H56C_1 109.5 . . ?
H56A_1 C56_1 H56B_1 109.5 . . ?
H56A_1 C56_1 H56C_1 109.5 . . ?
H56B_1 C56_1 H56C_1 109.5 . . ?
C33_1 C57_1 C58_1 110.1(7) . . ?
C33_1 C57_1 C59_1 111.2(7) . . ?
C33_1 C57_1 C60_1 115.2(7) . . ?
C33_1 C57_1 C59A_1 107.8(8) . . ?
C59_1 C57_1 C58_1 105.7(8) . . ?
C60_1 C57_1 C58_1 105.4(8) . . ?
C60_1 C57_1 C59_1 108.8(8) . . ?
C58A_1 C57_1 C33_1 112.7(8) . . ?
C58A_1 C57_1 C59A_1 107.1(9) . . ?
C60A_1 C57_1 C33_1 110.9(8) . . ?
C60A_1 C57_1 C58A_1 110.3(9) . . ?
C60A_1 C57_1 C59A_1 107.8(9) . . ?
C57_1 C58_1 H58A_1 109.5 . . ?
C57_1 C58_1 H58B_1 109.5 . . ?
C57_1 C58_1 H58C_1 109.5 . . ?
H58A_1 C58_1 H58B_1 109.5 . . ?
H58A_1 C58_1 H58C_1 109.5 . . ?
H58B_1 C58_1 H58C_1 109.5 . . ?
C57_1 C59_1 H59A_1 109.5 . . ?
C57_1 C59_1 H59B_1 109.5 . . ?
C57_1 C59_1 H59C_1 109.5 . . ?
H59A_1 C59_1 H59B_1 109.5 . . ?
H59A_1 C59_1 H59C_1 109.5 . . ?
H59B_1 C59_1 H59C_1 109.5 . . ?
C57_1 C60_1 H60A_1 109.5 . . ?
C57_1 C60_1 H60B_1 109.5 . . ?
C57_1 C60_1 H60C_1 109.5 . . ?
H60A_1 C60_1 H60B_1 109.5 . . ?
H60A_1 C60_1 H60C_1 109.5 . . ?
H60B_1 C60_1 H60C_1 109.5 . . ?
C57_1 C58A_1 H58D_1 109.5 . . ?
C57_1 C58A_1 H58E_1 109.5 . . ?
C57_1 C58A_1 H58F_1 109.5 . . ?
H58D_1 C58A_1 H58E_1 109.5 . . ?
H58D_1 C58A_1 H58F_1 109.5 . . ?
H58E_1 C58A_1 H58F_1 109.5 . . ?
C57_1 C59A_1 H59D_1 109.5 . . ?
C57_1 C59A_1 H59E_1 109.5 . . ?
C57_1 C59A_1 H59F_1 109.5 . . ?
H59D_1 C59A_1 H59E_1 109.5 . . ?
H59D_1 C59A_1 H59F_1 109.5 . . ?
H59E_1 C59A_1 H59F_1 109.5 . . ?
C57_1 C60A_1 H60D_1 109.5 . . ?
C57_1 C60A_1 H60E_1 109.5 . . ?
C57_1 C60A_1 H60F_1 109.5 . . ?
H60D_1 C60A_1 H60E_1 109.5 . . ?
H60D_1 C60A_1 H60F_1 109.5 . . ?
H60E_1 C60A_1 H60F_1 109.5 . . ?
O1_15 S1_15 C1_15 105.4(10) . . ?
O1_15 S1_15 C2_15 112.3(11) . . ?
C2_15 S1_15 C1_15 100.1(10) . . ?
S1_15 C1_15 H1AA_15 109.5 . . ?
S1_15 C1_15 H1AB_15 109.5 . . ?
S1_15 C1_15 H1AC_15 109.5 . . ?
H1AA_15 C1_15 H1AB_15 109.5 . . ?
H1AA_15 C1_15 H1AC_15 109.5 . . ?
H1AB_15 C1_15 H1AC_15 109.5 . . ?
H1BD_15 C1_15 H1BE_15 109.5 . . ?
H1BD_15 C1_15 H1BF_15 109.5 . . ?
H1BE_15 C1_15 H1BF_15 109.5 . . ?
S1A_15 C1_15 H1BD_15 109.5 . . ?
S1A_15 C1_15 H1BE_15 109.5 . . ?
S1A_15 C1_15 H1BF_15 109.5 . . ?
S1_15 C2_15 H2AA_15 109.5 . . ?
S1_15 C2_15 H2AB_15 109.5 . . ?
S1_15 C2_15 H2AC_15 109.5 . . ?
H2AA_15 C2_15 H2AB_15 109.5 . . ?
H2AA_15 C2_15 H2AC_15 109.5 . . ?
H2AB_15 C2_15 H2AC_15 109.5 . . ?
H2BD_15 C2_15 H2BE_15 109.5 . . ?
H2BD_15 C2_15 H2BF_15 109.5 . . ?
H2BE_15 C2_15 H2BF_15 109.5 . . ?
S1A_15 C2_15 H2BD_15 109.5 . . ?
S1A_15 C2_15 H2BE_15 109.5 . . ?
S1A_15 C2_15 H2BF_15 109.5 . . ?
O1_15 S1A_15 C1_15 108.1(9) . . ?
O1_15 S1A_15 C2_15 110.8(10) . . ?
C1_15 S1A_15 C2_15 100.0(10) . . ?
C1_7 N1_7 C5_7 111.0(8) . . ?
C1_7 N1_7 C9_7 111.2(8) . . ?
C1_7 N1_7 C13_7 109.4(8) . . ?
C5_7 N1_7 C13_7 108.7(8) . . ?
C9_7 N1_7 C5_7 109.8(8) . . ?
C9_7 N1_7 C13_7 106.6(8) . . ?
N1_7 C1_7 H1A_7 108.2 . . ?
N1_7 C1_7 H1B_7 108.2 . . ?
N1_7 C1_7 C2_7 116.2(9) . . ?
H1A_7 C1_7 H1B_7 107.4 . . ?
C2_7 C1_7 H1A_7 108.2 . . ?
C2_7 C1_7 H1B_7 108.2 . . ?
C1_7 C2_7 H2A_7 109.3 . . ?
C1_7 C2_7 H2B_7 109.3 . . ?
H2A_7 C2_7 H2B_7 107.9 . . ?
C3_7 C2_7 C1_7 111.8(10) . . ?
C3_7 C2_7 H2A_7 109.3 . . ?
C3_7 C2_7 H2B_7 109.3 . . ?
C2_7 C3_7 H3A_7 107.2 . . ?
C2_7 C3_7 H3B_7 107.2 . . ?
H3A_7 C3_7 H3B_7 106.9 . . ?
C4_7 C3_7 C2_7 120.4(12) . . ?
C4_7 C3_7 H3A_7 107.2 . . ?
C4_7 C3_7 H3B_7 107.2 . . ?
C3_7 C4_7 H4A_7 109.5 . . ?
C3_7 C4_7 H4B_7 109.5 . . ?
C3_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
N1_7 C5_7 H5A_7 107.2 . . ?
N1_7 C5_7 H5B_7 107.2 . . ?
H5A_7 C5_7 H5B_7 106.8 . . ?
C6_7 C5_7 N1_7 120.7(10) . . ?
C6_7 C5_7 H5A_7 107.2 . . ?
C6_7 C5_7 H5B_7 107.2 . . ?
C5_7 C6_7 H6A_7 109.4 . . ?
C5_7 C6_7 H6B_7 109.4 . . ?
C5_7 C6_7 C7_7 111.2(10) . . ?
H6A_7 C6_7 H6B_7 108.0 . . ?
C7_7 C6_7 H6A_7 109.4 . . ?
C7_7 C6_7 H6B_7 109.4 . . ?
C6_7 C7_7 H7A_7 108.8 . . ?
C6_7 C7_7 H7B_7 108.8 . . ?
H7A_7 C7_7 H7B_7 107.7 . . ?
C8_7 C7_7 C6_7 113.7(11) . . ?
C8_7 C7_7 H7A_7 108.8 . . ?
C8_7 C7_7 H7B_7 108.8 . . ?
C7_7 C8_7 H8A_7 109.5 . . ?
C7_7 C8_7 H8B_7 109.5 . . ?
C7_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
N1_7 C9_7 H9A_7 107.1 . . ?
N1_7 C9_7 H9B_7 107.1 . . ?
H9A_7 C9_7 H9B_7 106.8 . . ?
C10_7 C9_7 N1_7 120.8(10) . . ?
C10_7 C9_7 H9A_7 107.1 . . ?
C10_7 C9_7 H9B_7 107.1 . . ?
C9_7 C10_7 H10A_7 109.0 . . ?
C9_7 C10_7 H10B_7 109.0 . . ?
C9_7 C10_7 C11_7 112.9(11) . . ?
H10A_7 C10_7 H10B_7 107.8 . . ?
C11_7 C10_7 H10A_7 109.0 . . ?
C11_7 C10_7 H10B_7 109.0 . . ?
C10_7 C11_7 H11A_7 107.9 . . ?
C10_7 C11_7 H11B_7 107.9 . . ?
H11A_7 C11_7 H11B_7 107.2 . . ?
C12_7 C11_7 C10_7 117.6(12) . . ?
C12_7 C11_7 H11A_7 107.9 . . ?
C12_7 C11_7 H11B_7 107.9 . . ?
C11_7 C12_7 H12A_7 109.5 . . ?
C11_7 C12_7 H12B_7 109.5 . . ?
C11_7 C12_7 H12C_7 109.5 . . ?
H12A_7 C12_7 H12B_7 109.5 . . ?
H12A_7 C12_7 H12C_7 109.5 . . ?
H12B_7 C12_7 H12C_7 109.5 . . ?
N1_7 C13_7 H13A_7 105.3 . . ?
N1_7 C13_7 H13B_7 105.3 . . ?
H13A_7 C13_7 H13B_7 106.0 . . ?
C14_7 C13_7 N1_7 128.2(9) . . ?
C14_7 C13_7 H13A_7 105.3 . . ?
C14_7 C13_7 H13B_7 105.3 . . ?
C13_7 C14_7 H14A_7 108.7 . . ?
C13_7 C14_7 H14B_7 108.7 . . ?
C13_7 C14_7 C15_7 114.2(9) . . ?
H14A_7 C14_7 H14B_7 107.6 . . ?
C15_7 C14_7 H14A_7 108.7 . . ?
C15_7 C14_7 H14B_7 108.7 . . ?
C14_7 C15_7 H15A_7 107.8 . . ?
C14_7 C15_7 H15B_7 107.8 . . ?
H15A_7 C15_7 H15B_7 107.1 . . ?
C16_7 C15_7 C14_7 118.0(13) . . ?
C16_7 C15_7 H15A_7 107.8 . . ?
C16_7 C15_7 H15B_7 107.8 . . ?
C15_7 C16_7 H16A_7 109.5 . . ?
C15_7 C16_7 H16B_7 109.5 . . ?
C15_7 C16_7 H16C_7 109.5 . . ?
H16A_7 C16_7 H16B_7 109.5 . . ?
H16A_7 C16_7 H16C_7 109.5 . . ?
H16B_7 C16_7 H16C_7 109.5 . . ?
O1_14 S1_14 C1_14 103.7(7) . . ?
O1_14 S1_14 C2_14 115.2(9) . . ?
C2_14 S1_14 C1_14 96.9(8) . . ?
S1_14 C1_14 H1AA_14 109.5 . . ?
S1_14 C1_14 H1AB_14 109.5 . . ?
S1_14 C1_14 H1AC_14 109.5 . . ?
H1AA_14 C1_14 H1AB_14 109.5 . . ?
H1AA_14 C1_14 H1AC_14 109.5 . . ?
H1AB_14 C1_14 H1AC_14 109.5 . . ?
H1BD_14 C1_14 H1BE_14 109.5 . . ?
H1BD_14 C1_14 H1BF_14 109.5 . . ?
H1BE_14 C1_14 H1BF_14 109.5 . . ?
S1A_14 C1_14 H1BD_14 109.5 . . ?
S1A_14 C1_14 H1BE_14 109.5 . . ?
S1A_14 C1_14 H1BF_14 109.5 . . ?
S1_14 C2_14 H2AA_14 109.5 . . ?
S1_14 C2_14 H2AB_14 109.5 . . ?
S1_14 C2_14 H2AC_14 109.5 . . ?
H2AA_14 C2_14 H2AB_14 109.5 . . ?
H2AA_14 C2_14 H2AC_14 109.5 . . ?
H2AB_14 C2_14 H2AC_14 109.5 . . ?
H2BD_14 C2_14 H2BE_14 109.5 . . ?
H2BD_14 C2_14 H2BF_14 109.5 . . ?
H2BE_14 C2_14 H2BF_14 109.5 . . ?
S1A_14 C2_14 H2BD_14 109.5 . . ?
S1A_14 C2_14 H2BE_14 109.5 . . ?
S1A_14 C2_14 H2BF_14 109.5 . . ?
O1_14 S1A_14 C1_14 106.1(8) . . ?
O1_14 S1A_14 C2_14 110.8(8) . . ?
C1_14 S1A_14 C2_14 99.6(9) . . ?

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
N1_2 H1_2 O1_3 0.86 2.35 2.972(10) 129.9 . yes
N2_2 H2_2 O1_3 0.88 2.31 3.102(9) 150.1 . yes
N2_2 H2_2 O2_3 0.88 2.43 3.225(10) 150.0 . yes
N3_2 H3_2 O2_3 0.88 1.85 2.725(9) 174.4 . yes
N4_2 H4_2 O3_3 0.88 2.49 3.243(10) 143.2 . yes
N5_2 H5_2 O3_3 0.88 2.09 2.910(11) 154.5 . yes
N6_2 H6_2 O4_4 0.88 1.97 2.809(10) 157.8 . yes
N7_2 H7_2 O4_4 0.88 2.17 2.967(9) 150.5 . yes
N8_2 H8_2 O2_4 0.88 1.93 2.799(9) 168.8 . yes
N9_2 H9_2 O1_4 0.88 2.76 3.361(9) 126.3 . yes
N9_2 H9_2 O2_4 0.88 2.18 3.059(9) 176.5 . yes
N10_2 H10_2 O1_4 0.88 2.02 2.828(9) 151.9 . yes
N1_1 H1_1 O1_3 0.88 1.95 2.804(10) 161.9 . yes
N2_1 H2_1 O1_3 0.88 2.87 3.534(9) 133.8 . yes
N2_1 H2_1 O4_3 0.88 2.68 3.368(11) 135.8 . yes
N3_1 H3_1 O4_3 0.88 1.86 2.726(9) 168.8 . yes
N4_1 H4_1 O4_3 0.88 2.38 3.246(10) 170.2 . yes
N5_1 H5_1 O3_3 0.88 2.09 2.911(9) 154.3 . yes
N6_1 H6_1 O4_4 0.88 2.20 2.976(9) 147.4 . yes
N7_1 H7_1 O3_4 0.88 2.88 3.487(10) 127.4 . yes
N7_1 H7_1 O4_4 0.88 1.96 2.818(9) 164.3 . yes
N8_1 H8_1 O3_4 0.88 1.95 2.831(9) 174.2 . yes
N9_1 H9_1 O1_4 0.88 2.23 3.039(9) 152.3 . yes
N10_1 H10_1 O1_4 0.88 2.06 2.900(10) 159.5 . 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
O1_3 C1_3 C2_3 C3_3 88.8(10) . . . . ?
O2_3 C1_3 C2_3 C3_3 -92.6(10) . . . . ?
C1_3 C2_3 C3_3 O3_3 89.2(10) . . . . ?
C1_3 C2_3 C3_3 O4_3 -93.9(10) . . . . ?
O1_4 C1_4 C2_4 C3_4 -80.7(10) . . . . ?
O2_4 C1_4 C2_4 C3_4 100.3(10) . . . . ?
C1_4 C2_4 C3_4 O3_4 92.9(10) . . . . ?
C1_4 C2_4 C3_4 O4_4 -81.4(10) . . . . ?
N1_5 C1_5 C2_5 C3_5 -168.1(9) . . . . ?
N1_5 C5_5 C6_5 C7_5 173.0(10) . . . . ?
N1_5 C9_5 C10_5 C11_5 -173.7(9) . . . . ?
N1_5 C13_5 C14_5 C15_5 166.2(9) . . . . ?
C1_5 N1_5 C5_5 C6_5 178.1(10) . . . . ?
C1_5 N1_5 C9_5 C10_5 67.8(11) . . . . ?
C1_5 N1_5 C13_5 C14_5 -63.0(11) . . . . ?
C1_5 C2_5 C3_5 C4_5 -173.6(10) . . . . ?
C5_5 N1_5 C1_5 C2_5 -165.4(9) . . . . ?
C5_5 N1_5 C9_5 C10_5 -49.8(12) . . . . ?
C5_5 N1_5 C13_5 C14_5 55.5(11) . . . . ?
C5_5 C6_5 C7_5 C8_5 179.6(13) . . . . ?
C9_5 N1_5 C1_5 C2_5 75.1(10) . . . . ?
C9_5 N1_5 C5_5 C6_5 -62.8(12) . . . . ?
C9_5 N1_5 C13_5 C14_5 177.1(9) . . . . ?
C9_5 C10_5 C11_5 C12_5 -176.9(12) . . . . ?
C13_5 N1_5 C1_5 C2_5 -44.4(11) . . . . ?
C13_5 N1_5 C5_5 C6_5 58.0(12) . . . . ?
C13_5 N1_5 C9_5 C10_5 -172.1(9) . . . . ?
C13_5 C14_5 C15_5 C16_5 73.0(14) . . . . ?
N1_6 C1_6 C2_6 C3_6 177.6(8) . . . . ?
N1_6 C5_6 C6_6 C7_6 -166.4(8) . . . . ?
N1_6 C9_6 C10_6 C11_6 154.9(11) . . . . ?
N1_6 C13_6 C14_6 C15_6 178.4(11) . . . . ?
C1_6 N1_6 C5_6 C6_6 70.7(10) . . . . ?
C1_6 N1_6 C9_6 C10_6 174.6(11) . . . . ?
C1_6 N1_6 C13_6 C14_6 -55.7(12) . . . . ?
C1_6 C2_6 C3_6 C4_6 -63.2(13) . . . . ?
C5_6 N1_6 C1_6 C2_6 64.6(11) . . . . ?
C5_6 N1_6 C9_6 C10_6 -65.7(13) . . . . ?
C5_6 N1_6 C13_6 C14_6 -176.3(10) . . . . ?
C5_6 C6_6 C7_6 C8_6 81.5(11) . . . . ?
C9_6 N1_6 C1_6 C2_6 -175.5(9) . . . . ?
C9_6 N1_6 C5_6 C6_6 -47.3(11) . . . . ?
C9_6 N1_6 C13_6 C14_6 61.9(12) . . . . ?
C9_6 C10_6 C11_6 C12_6 165.0(13) . . . . ?
C13_6 N1_6 C1_6 C2_6 -55.8(11) . . . . ?
C13_6 N1_6 C5_6 C6_6 -169.1(8) . . . . ?
C13_6 N1_6 C9_6 C10_6 55.7(13) . . . . ?
C13_6 C14_6 C15_6 C16_6 -175.8(12) . . . . ?
N1_9 C1_9 C2_9 C3_9 -170(2) . . . . ?
N1_9 C5_9 C6_9 C7_9 -139(2) . . . . ?
N1_9 C9_9 C10_9 C11_9 -167(2) . . . . ?
N1_9 C13_9 C14_9 C15_9 166.9(16) . . . . ?
C1_9 N1_9 C5_9 C6_9 78(2) . . . . ?
C1_9 N1_9 C9_9 C10_9 -180(2) . . . . ?
C1_9 N1_9 C13_9 C14_9 -73(2) . . . . ?
C1_9 C2_9 C3_9 C4_9 -162(3) . . . . ?
C5_9 N1_9 C1_9 C2_9 61(2) . . . . ?
C5_9 N1_9 C9_9 C10_9 -63(3) . . . . ?
C5_9 N1_9 C13_9 C14_9 167.3(18) . . . . ?
C5_9 C6_9 C7_9 C8_9 -164(3) . . . . ?
C9_9 N1_9 C1_9 C2_9 177(2) . . . . ?
C9_9 N1_9 C5_9 C6_9 -40(2) . . . . ?
C9_9 N1_9 C13_9 C14_9 49(2) . . . . ?
C9_9 C10_9 C11_9 C12_9 -175(3) . . . . ?
C13_9 N1_9 C1_9 C2_9 -61(2) . . . . ?
C13_9 N1_9 C5_9 C6_9 -159.9(18) . . . . ?
C13_9 N1_9 C9_9 C10_9 58(3) . . . . ?
C13_9 C14_9 C15_9 C16_9 -174.4(19) . . . . ?
N2_2 C2_2 C3_2 N3_2 -2.4(15) . . . . ?
N2_2 C2_2 C3_2 C4_2 175.4(8) . . . . ?
N2_2 C2_2 C7_2 C6_2 -175.2(9) . . . . ?
N3_2 C3_2 C4_2 C5_2 179.1(8) . . . . ?
N3_2 C3_2 C4_2 C13_2 -0.5(10) . . . . ?
N3_2 C8_2 C9_2 N4_2 -0.1(15) . . . . ?
N3_2 C8_2 C9_2 C10_2 174.7(9) . . . . ?
N3_2 C8_2 C13_2 C4_2 -0.1(10) . . . . ?
N3_2 C8_2 C13_2 C12_2 -176.4(8) . . . . ?
N4_2 C9_2 C10_2 C11_2 176.4(9) . . . . ?
N5_2 C15_2 C16_2 C17_2 -114.0(11) . . . . ?
N5_2 C15_2 C16_2 C21_2 65.2(13) . . . . ?
N7_2 C24_2 C25_2 N8_2 1.6(16) . . . . ?
N7_2 C24_2 C25_2 C26_2 -177.1(9) . . . . ?
N7_2 C24_2 C29_2 C28_2 -178.1(10) . . . . ?
N8_2 C25_2 C26_2 C27_2 177.5(9) . . . . ?
N8_2 C25_2 C26_2 C35_2 1.5(11) . . . . ?
N8_2 C30_2 C31_2 N9_2 -1.4(16) . . . . ?
N8_2 C30_2 C31_2 C32_2 174.8(10) . . . . ?
N8_2 C30_2 C35_2 C26_2 0.0(10) . . . . ?
N8_2 C30_2 C35_2 C34_2 -178.9(8) . . . . ?
N9_2 C31_2 C32_2 C33_2 177.3(10) . . . . ?
N10_2 C37_2 C38_2 C39_2 26.6(13) . . . . ?
N10_2 C37_2 C38_2 C43_2 -158.5(9) . . . . ?
C1_2 N1_2 C44_2 C41_2 -171.6(9) . . . . ?
C1_2 N2_2 C2_2 C3_2 156.6(10) . . . . ?
C1_2 N2_2 C2_2 C7_2 -28.5(16) . . . . ?
C2_2 N2_2 C1_2 S1_2 -8.9(15) . . . . ?
C2_2 N2_2 C1_2 N1_2 173.4(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.9(14) . . . . ?
C2_2 C3_2 C4_2 C13_2 -178.7(9) . . . . ?
C3_2 N3_2 C8_2 C9_2 -177.9(10) . . . . ?
C3_2 N3_2 C8_2 C13_2 -0.2(10) . . . . ?
C3_2 C2_2 C7_2 C6_2 -0.4(14) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.7(14) . . . . ?
C3_2 C4_2 C13_2 C8_2 0.4(10) . . . . ?
C3_2 C4_2 C13_2 C12_2 175.9(10) . . . . ?
C4_2 C5_2 C6_2 C7_2 1.4(13) . . . . ?
C4_2 C5_2 C6_2 C45_2 -176.9(8) . . . . ?
C5_2 C4_2 C13_2 C8_2 -179.1(11) . . . . ?
C5_2 C4_2 C13_2 C12_2 -3.6(19) . . . . ?
C5_2 C6_2 C7_2 C2_2 -0.4(14) . . . . ?
C5_2 C6_2 C45_2 C46_2 -124.8(9) . . . . ?
C5_2 C6_2 C45_2 C47_2 115.7(9) . . . . ?
C5_2 C6_2 C45_2 C48_2 -4.4(12) . . . . ?
C7_2 C2_2 C3_2 N3_2 -177.7(9) . . . . ?
C7_2 C2_2 C3_2 C4_2 0.1(14) . . . . ?
C7_2 C6_2 C45_2 C46_2 56.9(11) . . . . ?
C7_2 C6_2 C45_2 C47_2 -62.6(10) . . . . ?
C7_2 C6_2 C45_2 C48_2 177.3(8) . . . . ?
C8_2 N3_2 C3_2 C2_2 178.4(9) . . . . ?
C8_2 N3_2 C3_2 C4_2 0.5(10) . . . . ?
C8_2 C9_2 C10_2 C11_2 1.8(15) . . . . ?
C9_2 N4_2 C14_2 S2_2 -6.3(13) . . . . ?
C9_2 N4_2 C14_2 N5_2 171.7(7) . . . . ?
C9_2 C8_2 C13_2 C4_2 177.8(8) . . . . ?
C9_2 C8_2 C13_2 C12_2 1.5(14) . . . . ?
C9_2 C10_2 C11_2 C12_2 0.5(15) . . . . ?
C9_2 C10_2 C11_2 C49_2 -175.0(9) . . . . ?
C10_2 C11_2 C12_2 C13_2 -1.7(14) . . . . ?
C10_2 C11_2 C49_2 C50_2 -172.0(9) . . . . ?
C10_2 C11_2 C49_2 C51_2 66.8(11) . . . . ?
C10_2 C11_2 C49_2 C52_2 -51.7(12) . . . . ?
C11_2 C12_2 C13_2 C4_2 -174.2(10) . . . . ?
C11_2 C12_2 C13_2 C8_2 0.8(14) . . . . ?
C12_2 C11_2 C49_2 C50_2 12.8(13) . . . . ?
C12_2 C11_2 C49_2 C51_2 -108.3(11) . . . . ?
C12_2 C11_2 C49_2 C52_2 133.2(10) . . . . ?
C13_2 C4_2 C5_2 C6_2 177.7(10) . . . . ?
C13_2 C8_2 C9_2 N4_2 -177.6(8) . . . . ?
C13_2 C8_2 C9_2 C10_2 -2.8(14) . . . . ?
C14_2 N4_2 C9_2 C8_2 -87.7(11) . . . . ?
C14_2 N4_2 C9_2 C10_2 97.7(11) . . . . ?
C14_2 N5_2 C15_2 C16_2 -151.5(9) . . . . ?
C15_2 N5_2 C14_2 S2_2 9.1(14) . . . . ?
C15_2 N5_2 C14_2 N4_2 -168.8(9) . . . . ?
C15_2 C16_2 C17_2 C18_2 -178.7(10) . . . . ?
C15_2 C16_2 C21_2 C20_2 179.0(10) . . . . ?
C16_2 C17_2 C18_2 C19_2 -1.0(17) . . . . ?
C17_2 C16_2 C21_2 C20_2 -1.8(16) . . . . ?
C17_2 C18_2 C19_2 C20_2 -0.5(16) . . . . ?
C17_2 C18_2 C19_2 C22_2 -178.6(10) . . . . ?
C18_2 C19_2 C20_2 C21_2 0.7(16) . . . . ?
C18_2 C19_2 C22_2 N6_2 -12.0(14) . . . . ?
C19_2 C20_2 C21_2 C16_2 0.4(16) . . . . ?
C20_2 C19_2 C22_2 N6_2 170.0(9) . . . . ?
C21_2 C16_2 C17_2 C18_2 2.1(16) . . . . ?
C22_2 N6_2 C23_2 S3_2 -14.3(12) . . . . ?
C22_2 N6_2 C23_2 N7_2 164.3(7) . . . . ?
C22_2 C19_2 C20_2 C21_2 178.9(9) . . . . ?
C23_2 N6_2 C22_2 C19_2 -84.0(11) . . . . ?
C23_2 N7_2 C24_2 C25_2 122.3(10) . . . . ?
C23_2 N7_2 C24_2 C29_2 -58.5(15) . . . . ?
C24_2 N7_2 C23_2 S3_2 0.2(13) . . . . ?
C24_2 N7_2 C23_2 N6_2 -178.3(8) . . . . ?
C24_2 C25_2 C26_2 C27_2 -3.5(15) . . . . ?
C24_2 C25_2 C26_2 C35_2 -179.5(9) . . . . ?
C25_2 N8_2 C30_2 C31_2 -172.3(10) . . . . ?
C25_2 N8_2 C30_2 C35_2 0.9(10) . . . . ?
C25_2 C24_2 C29_2 C28_2 1.1(18) . . . . ?
C25_2 C26_2 C27_2 C28_2 -1.6(16) . . . . ?
C25_2 C26_2 C35_2 C30_2 -0.9(10) . . . . ?
C25_2 C26_2 C35_2 C34_2 177.9(10) . . . . ?
C26_2 C27_2 C28_2 C29_2 6.1(17) . . . . ?
C26_2 C27_2 C28_2 C53_2 -178.4(10) . . . . ?
C27_2 C26_2 C35_2 C30_2 -176.2(11) . . . . ?
C27_2 C26_2 C35_2 C34_2 3(2) . . . . ?
C27_2 C28_2 C29_2 C24_2 -6.0(18) . . . . ?
C27_2 C28_2 C53_2 C54_2 51.7(14) . . . . ?
C27_2 C28_2 C53_2 C55_2 171.4(11) . . . . ?
C27_2 C28_2 C53_2 C56_2 -65.8(13) . . . . ?
C29_2 C24_2 C25_2 N8_2 -177.6(10) . . . . ?
C29_2 C24_2 C25_2 C26_2 3.7(15) . . . . ?
C29_2 C28_2 C53_2 C54_2 -132.9(12) . . . . ?
C29_2 C28_2 C53_2 C55_2 -13.3(15) . . . . ?
C29_2 C28_2 C53_2 C56_2 109.5(12) . . . . ?
C30_2 N8_2 C25_2 C24_2 179.6(10) . . . . ?
C30_2 N8_2 C25_2 C26_2 -1.5(10) . . . . ?
C30_2 C31_2 C32_2 C33_2 1.3(17) . . . . ?
C31_2 N9_2 C36_2 S4_2 19.9(15) . . . . ?
C31_2 N9_2 C36_2 N10_2 -163.0(9) . . . . ?
C31_2 C30_2 C35_2 C26_2 173.9(9) . . . . ?
C31_2 C30_2 C35_2 C34_2 -5.0(15) . . . . ?
C31_2 C32_2 C33_2 C34_2 -2.3(18) . . . . ?
C31_2 C32_2 C33_2 C57_2 -178.1(11) . . . . ?
C32_2 C33_2 C34_2 C35_2 -0.3(16) . . . . ?
C32_2 C33_2 C57_2 C58_2 70.7(13) . . . . ?
C32_2 C33_2 C57_2 C59_2 -48.1(13) . . . . ?
C32_2 C33_2 C57_2 C60_2 -168.7(11) . . . . ?
C33_2 C34_2 C35_2 C26_2 -174.7(10) . . . . ?
C33_2 C34_2 C35_2 C30_2 3.9(15) . . . . ?
C34_2 C33_2 C57_2 C58_2 -104.7(12) . . . . ?
C34_2 C33_2 C57_2 C59_2 136.5(11) . . . . ?
C34_2 C33_2 C57_2 C60_2 15.9(15) . . . . ?
C35_2 C26_2 C27_2 C28_2 173.1(11) . . . . ?
C35_2 C30_2 C31_2 N9_2 -174.0(9) . . . . ?
C35_2 C30_2 C31_2 C32_2 2.3(15) . . . . ?
C36_2 N9_2 C31_2 C30_2 174.9(9) . . . . ?
C36_2 N9_2 C31_2 C32_2 -1.1(18) . . . . ?
C36_2 N10_2 C37_2 C38_2 83.0(11) . . . . ?
C37_2 N10_2 C36_2 S4_2 -2.7(12) . . . . ?
C37_2 N10_2 C36_2 N9_2 180.0(7) . . . . ?
C37_2 C38_2 C39_2 C40_2 176.6(9) . . . . ?
C37_2 C38_2 C43_2 C42_2 -176.6(9) . . . . ?
C38_2 C39_2 C40_2 C41_2 0.8(16) . . . . ?
C39_2 C38_2 C43_2 C42_2 -1.5(14) . . . . ?
C39_2 C40_2 C41_2 C42_2 -3.1(15) . . . . ?
C39_2 C40_2 C41_2 C44_2 179.4(10) . . . . ?
C40_2 C41_2 C42_2 C43_2 3.1(15) . . . . ?
C40_2 C41_2 C44_2 N1_2 40.2(14) . . . . ?
C41_2 C42_2 C43_2 C38_2 -0.9(15) . . . . ?
C42_2 C41_2 C44_2 N1_2 -137.2(10) . . . . ?
C43_2 C38_2 C39_2 C40_2 1.5(15) . . . . ?
C44_2 N1_2 C1_2 S1_2 1.0(14) . . . . ?
C44_2 N1_2 C1_2 N2_2 178.8(9) . . . . ?
C44_2 C41_2 C42_2 C43_2 -179.3(9) . . . . ?
C45_2 C6_2 C7_2 C2_2 178.0(9) . . . . ?
C49_2 C11_2 C12_2 C13_2 173.5(9) . . . . ?
C53_2 C28_2 C29_2 C24_2 178.5(11) . . . . ?
C57_2 C33_2 C34_2 C35_2 175.2(10) . . . . ?
N1_8 C1_8 C2_8 C3_8 175.4(14) . . . . ?
N1_8 C5_8 C6_8 C7_8 -175.0(17) . . . . ?
N1_8 C9_8 C10_8 C11_8 -94(2) . . . . ?
N1_8 C13_8 C14_8 C15_8 -179.7(16) . . . . ?
C1_8 N1_8 C5_8 C6_8 60.2(19) . . . . ?
C1_8 N1_8 C9_8 C10_8 -166.8(14) . . . . ?
C1_8 N1_8 C13_8 C14_8 61(2) . . . . ?
C1_8 C2_8 C3_8 C4_8 -176.3(17) . . . . ?
C5_8 N1_8 C1_8 C2_8 170.2(10) . . . . ?
C5_8 N1_8 C9_8 C10_8 -48.7(17) . . . . ?
C5_8 N1_8 C13_8 C14_8 -56(2) . . . . ?
C5_8 C6_8 C7_8 C8_8 -164(2) . . . . ?
C9_8 N1_8 C1_8 C2_8 -69.7(13) . . . . ?
C9_8 N1_8 C5_8 C6_8 -59.3(19) . . . . ?
C9_8 N1_8 C13_8 C14_8 -177.4(18) . . . . ?
C9_8 C10_8 C11_8 C12_8 -155(2) . . . . ?
C13_8 N1_8 C1_8 C2_8 52.9(12) . . . . ?
C13_8 N1_8 C5_8 C6_8 178.1(17) . . . . ?
C13_8 N1_8 C9_8 C10_8 71.9(17) . . . . ?
C13_8 C14_8 C15_8 C16_8 60(3) . . . . ?
N2_1 C2_1 C3_1 N3_1 3.1(14) . . . . ?
N2_1 C2_1 C3_1 C4_1 -176.4(8) . . . . ?
N2_1 C2_1 C7_1 C6_1 178.1(8) . . . . ?
N3_1 C3_1 C4_1 C5_1 177.9(8) . . . . ?
N3_1 C3_1 C4_1 C13_1 -1.0(10) . . . . ?
N3_1 C8_1 C9_1 N4_1 1.9(14) . . . . ?
N3_1 C8_1 C9_1 C10_1 -178.2(8) . . . . ?
N3_1 C8_1 C13_1 C4_1 0.8(9) . . . . ?
N3_1 C8_1 C13_1 C12_1 179.9(7) . . . . ?
N4_1 C9_1 C10_1 C11_1 179.7(8) . . . . ?
N5_1 C15_1 C16_1 C17_1 -28.5(13) . . . . ?
N5_1 C15_1 C16_1 C21_1 156.8(8) . . . . ?
N7_1 C24_1 C25_1 N8_1 2.1(13) . . . . ?
N7_1 C24_1 C25_1 C26_1 -175.7(8) . . . . ?
N7_1 C24_1 C29_1 C28_1 176.9(8) . . . . ?
N8_1 C25_1 C26_1 C27_1 -179.5(8) . . . . ?
N8_1 C25_1 C26_1 C35_1 1.2(9) . . . . ?
N8_1 C30_1 C31_1 N9_1 -3.4(14) . . . . ?
N8_1 C30_1 C31_1 C32_1 179.5(9) . . . . ?
N8_1 C30_1 C35_1 C26_1 1.8(9) . . . . ?
N8_1 C30_1 C35_1 C34_1 178.5(8) . . . . ?
N9_1 C31_1 C32_1 C33_1 -175.8(8) . . . . ?
N10_1 C37_1 C38_1 C39_1 70.4(15) . . . . ?
N10_1 C37_1 C38_1 C43_1 -111.1(13) . . . . ?
C1_1 N1_1 C44_1 C41_1 79.3(10) . . . . ?
C1_1 N2_1 C2_1 C3_1 -142.4(9) . . . . ?
C1_1 N2_1 C2_1 C7_1 40.2(14) . . . . ?
C2_1 N2_1 C1_1 S1_1 1.4(13) . . . . ?
C2_1 N2_1 C1_1 N1_1 178.7(8) . . . . ?
C2_1 C3_1 C4_1 C5_1 -2.5(13) . . . . ?
C2_1 C3_1 C4_1 C13_1 178.6(8) . . . . ?
C3_1 N3_1 C8_1 C9_1 175.5(9) . . . . ?
C3_1 N3_1 C8_1 C13_1 -1.4(9) . . . . ?
C3_1 C2_1 C7_1 C6_1 0.7(13) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.9(13) . . . . ?
C3_1 C4_1 C13_1 C8_1 0.1(9) . . . . ?
C3_1 C4_1 C13_1 C12_1 -178.8(9) . . . . ?
C4_1 C5_1 C6_1 C7_1 -0.1(12) . . . . ?
C4_1 C5_1 C6_1 C45_1 179.9(8) . . . . ?
C5_1 C4_1 C13_1 C8_1 -178.6(9) . . . . ?
C5_1 C4_1 C13_1 C12_1 2.5(17) . . . . ?
C5_1 C6_1 C7_1 C2_1 -1.3(13) . . . . ?
C5_1 C6_1 C45_1 C46_1 -115.4(9) . . . . ?
C5_1 C6_1 C45_1 C47_1 4.6(11) . . . . ?
C5_1 C6_1 C45_1 C48_1 123.4(9) . . . . ?
C7_1 C2_1 C3_1 N3_1 -179.3(8) . . . . ?
C7_1 C2_1 C3_1 C4_1 1.2(13) . . . . ?
C7_1 C6_1 C45_1 C46_1 64.5(9) . . . . ?
C7_1 C6_1 C45_1 C47_1 -175.5(8) . . . . ?
C7_1 C6_1 C45_1 C48_1 -56.7(10) . . . . ?
C8_1 N3_1 C3_1 C2_1 -178.1(9) . . . . ?
C8_1 N3_1 C3_1 C4_1 1.4(10) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.2(13) . . . . ?
C9_1 N4_1 C14_1 S2_1 -11.7(14) . . . . ?
C9_1 N4_1 C14_1 N5_1 171.7(9) . . . . ?
C9_1 C8_1 C13_1 C4_1 -176.4(8) . . . . ?
C9_1 C8_1 C13_1 C12_1 2.7(13) . . . . ?
C9_1 C10_1 C11_1 C12_1 1.0(14) . . . . ?
C9_1 C10_1 C11_1 C49_1 179.1(8) . . . . ?
C10_1 C11_1 C12_1 C13_1 0.1(13) . . . . ?
C10_1 C11_1 C49_1 C50_1 177.6(9) . . . . ?
C10_1 C11_1 C49_1 C51_1 -62.7(10) . . . . ?
C10_1 C11_1 C49_1 C52_1 57.5(10) . . . . ?
C11_1 C12_1 C13_1 C4_1 177.0(9) . . . . ?
C11_1 C12_1 C13_1 C8_1 -1.9(13) . . . . ?
C12_1 C11_1 C49_1 C50_1 -4.4(13) . . . . ?
C12_1 C11_1 C49_1 C51_1 115.3(10) . . . . ?
C12_1 C11_1 C49_1 C52_1 -124.5(9) . . . . ?
C13_1 C4_1 C5_1 C6_1 -179.6(9) . . . . ?
C13_1 C8_1 C9_1 N4_1 178.5(8) . . . . ?
C13_1 C8_1 C9_1 C10_1 -1.6(13) . . . . ?
C14_1 N4_1 C9_1 C8_1 167.1(9) . . . . ?
C14_1 N4_1 C9_1 C10_1 -12.8(16) . . . . ?
C14_1 N5_1 C15_1 C16_1 -83.0(10) . . . . ?
C15_1 N5_1 C14_1 S2_1 7.0(12) . . . . ?
C15_1 N5_1 C14_1 N4_1 -176.3(7) . . . . ?
C15_1 C16_1 C17_1 C18_1 -178.4(10) . . . . ?
C15_1 C16_1 C21_1 C20_1 176.2(8) . . . . ?
C16_1 C17_1 C18_1 C19_1 3.3(17) . . . . ?
C17_1 C16_1 C21_1 C20_1 1.2(14) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.2(15) . . . . ?
C17_1 C18_1 C19_1 C22_1 178.3(9) . . . . ?
C18_1 C19_1 C20_1 C21_1 -2.2(15) . . . . ?
C18_1 C19_1 C22_1 N6_1 -58.1(12) . . . . ?
C19_1 C20_1 C21_1 C16_1 1.7(14) . . . . ?
C20_1 C19_1 C22_1 N6_1 120.3(10) . . . . ?
C21_1 C16_1 C17_1 C18_1 -3.7(16) . . . . ?
C22_1 N6_1 C23_1 S3_1 6.0(13) . . . . ?
C22_1 N6_1 C23_1 N7_1 -173.6(8) . . . . ?
C22_1 C19_1 C20_1 C21_1 179.3(8) . . . . ?
C23_1 N6_1 C22_1 C19_1 178.7(8) . . . . ?
C23_1 N7_1 C24_1 C25_1 -140.5(9) . . . . ?
C23_1 N7_1 C24_1 C29_1 42.3(15) . . . . ?
C24_1 N7_1 C23_1 S3_1 2.6(14) . . . . ?
C24_1 N7_1 C23_1 N6_1 -177.8(8) . . . . ?
C24_1 C25_1 C26_1 C27_1 -1.4(13) . . . . ?
C24_1 C25_1 C26_1 C35_1 179.4(8) . . . . ?
C25_1 N8_1 C30_1 C31_1 178.5(9) . . . . ?
C25_1 N8_1 C30_1 C35_1 -1.1(9) . . . . ?
C25_1 C24_1 C29_1 C28_1 -0.2(13) . . . . ?
C25_1 C26_1 C27_1 C28_1 -0.5(13) . . . . ?
C25_1 C26_1 C35_1 C30_1 -1.8(9) . . . . ?
C25_1 C26_1 C35_1 C34_1 -177.7(10) . . . . ?
C26_1 C27_1 C28_1 C29_1 2.0(13) . . . . ?
C26_1 C27_1 C28_1 C53_1 -179.4(8) . . . . ?
C27_1 C26_1 C35_1 C30_1 179.1(9) . . . . ?
C27_1 C26_1 C35_1 C34_1 3.2(17) . . . . ?
C27_1 C28_1 C29_1 C24_1 -1.6(13) . . . . ?
C27_1 C28_1 C53_1 C54_1 61.2(10) . . . . ?
C27_1 C28_1 C53_1 C55_1 -57.5(10) . . . . ?
C27_1 C28_1 C53_1 C56_1 -177.4(8) . . . . ?
C29_1 C24_1 C25_1 N8_1 179.4(8) . . . . ?
C29_1 C24_1 C25_1 C26_1 1.7(13) . . . . ?
C29_1 C28_1 C53_1 C54_1 -120.2(9) . . . . ?
C29_1 C28_1 C53_1 C55_1 121.1(9) . . . . ?
C29_1 C28_1 C53_1 C56_1 1.1(11) . . . . ?
C30_1 N8_1 C25_1 C24_1 -178.1(9) . . . . ?
C30_1 N8_1 C25_1 C26_1 -0.1(9) . . . . ?
C30_1 C31_1 C32_1 C33_1 1.1(14) . . . . ?
C31_1 N9_1 C36_1 S4_1 -3.8(13) . . . . ?
C31_1 N9_1 C36_1 N10_1 177.6(8) . . . . ?
C31_1 C30_1 C35_1 C26_1 -177.8(8) . . . . ?
C31_1 C30_1 C35_1 C34_1 -1.2(13) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.8(14) . . . . ?
C31_1 C32_1 C33_1 C57_1 177.7(8) . . . . ?
C32_1 C33_1 C34_1 C35_1 -2.9(14) . . . . ?
C32_1 C33_1 C57_1 C58_1 -117.8(11) . . . . ?
C32_1 C33_1 C57_1 C59_1 125.3(11) . . . . ?
C32_1 C33_1 C57_1 C60_1 1.1(13) . . . . ?
C32_1 C33_1 C57_1 C58A_1 177.1(12) . . . . ?
C32_1 C33_1 C57_1 C59A_1 59.2(13) . . . . ?
C32_1 C33_1 C57_1 C60A_1 -58.6(13) . . . . ?
C33_1 C34_1 C35_1 C26_1 178.6(9) . . . . ?
C33_1 C34_1 C35_1 C30_1 3.2(13) . . . . ?
C34_1 C33_1 C57_1 C58_1 59.0(12) . . . . ?
C34_1 C33_1 C57_1 C59_1 -57.9(12) . . . . ?
C34_1 C33_1 C57_1 C60_1 177.9(10) . . . . ?
C34_1 C33_1 C57_1 C58A_1 -6.1(14) . . . . ?
C34_1 C33_1 C57_1 C59A_1 -124.0(12) . . . . ?
C34_1 C33_1 C57_1 C60A_1 118.2(13) . . . . ?
C35_1 C26_1 C27_1 C28_1 178.5(9) . . . . ?
C35_1 C30_1 C31_1 N9_1 176.1(8) . . . . ?
C35_1 C30_1 C31_1 C32_1 -0.9(13) . . . . ?
C36_1 N9_1 C31_1 C30_1 111.7(10) . . . . ?
C36_1 N9_1 C31_1 C32_1 -71.3(12) . . . . ?
C36_1 N10_1 C37_1 C38_1 163.6(9) . . . . ?
C37_1 N10_1 C36_1 S4_1 -0.2(15) . . . . ?
C37_1 N10_1 C36_1 N9_1 178.4(9) . . . . ?
C37_1 C38_1 C39_1 C40_1 -179.3(12) . . . . ?
C37_1 C38_1 C43_1 C42_1 178.1(12) . . . . ?
C38_1 C39_1 C40_1 C41_1 0(2) . . . . ?
C39_1 C38_1 C43_1 C42_1 -3(2) . . . . ?
C39_1 C40_1 C41_1 C42_1 -1(2) . . . . ?
C39_1 C40_1 C41_1 C44_1 178.7(12) . . . . ?
C40_1 C41_1 C42_1 C43_1 -0.2(19) . . . . ?
C40_1 C41_1 C44_1 N1_1 39.1(15) . . . . ?
C41_1 C42_1 C43_1 C38_1 2(2) . . . . ?
C42_1 C41_1 C44_1 N1_1 -141.2(10) . . . . ?
C43_1 C38_1 C39_1 C40_1 2(2) . . . . ?
C44_1 N1_1 C1_1 S1_1 9.4(12) . . . . ?
C44_1 N1_1 C1_1 N2_1 -167.9(7) . . . . ?
C44_1 C41_1 C42_1 C43_1 -179.9(11) . . . . ?
C45_1 C6_1 C7_1 C2_1 178.8(8) . . . . ?
C49_1 C11_1 C12_1 C13_1 -178.0(8) . . . . ?
C53_1 C28_1 C29_1 C24_1 179.8(8) . . . . ?
C57_1 C33_1 C34_1 C35_1 -179.8(8) . . . . ?
N1_7 C1_7 C2_7 C3_7 163.2(13) . . . . ?
N1_7 C5_7 C6_7 C7_7 165.8(12) . . . . ?
N1_7 C9_7 C10_7 C11_7 142.8(13) . . . . ?
N1_7 C13_7 C14_7 C15_7 158.3(12) . . . . ?
C1_7 N1_7 C5_7 C6_7 166.0(14) . . . . ?
C1_7 N1_7 C9_7 C10_7 53.4(15) . . . . ?
C1_7 N1_7 C13_7 C14_7 41(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 164.6(15) . . . . ?
C5_7 N1_7 C1_7 C2_7 -69.4(14) . . . . ?
C5_7 N1_7 C9_7 C10_7 176.7(11) . . . . ?
C5_7 N1_7 C13_7 C14_7 -80(2) . . . . ?
C5_7 C6_7 C7_7 C8_7 159.2(15) . . . . ?
C9_7 N1_7 C1_7 C2_7 53.1(14) . . . . ?
C9_7 N1_7 C5_7 C6_7 42.6(16) . . . . ?
C9_7 N1_7 C13_7 C14_7 161.8(18) . . . . ?
C9_7 C10_7 C11_7 C12_7 -73.6(19) . . . . ?
C13_7 N1_7 C1_7 C2_7 170.6(11) . . . . ?
C13_7 N1_7 C5_7 C6_7 -73.6(16) . . . . ?
C13_7 N1_7 C9_7 C10_7 -65.8(14) . . . . ?
C13_7 C14_7 C15_7 C16_7 89(2) . . . . ?

_olex2_date_sample_data_collection 2019-02-25
_olex2_date_sample_submission    2019-02-15
_olex2_exptl_crystal_mounting_method 'in paratone-N on a micromount'
_olex2_submission_original_sample_id 'SB-1-100 plus TBA (2) Malonate -2 '
_olex2_submission_special_instructions 'No special instructions were received'
