# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1B2H_a
_database_code_depnum_ccdc_archive 'CCDC 2236614'
loop_
_audit_author_name
_audit_author_address
'yoshifumi hashikawa'
;ICR, Kyoto Univ
Japan
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104.85 H58.16 N6.68 O4.66 S0.44'
_chemical_formula_weight         1500.15

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.004(4)
_cell_length_b                   17.383(5)
_cell_length_c                   28.473(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.101(4)
_cell_angle_gamma                90
_cell_volume                     7425(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8484
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.87

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             3113
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35704
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13071
_reflns_number_gt                9889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+6.4323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13071
_refine_ls_number_parameters     1146
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 O 0.14838(12) 0.29641(9) 0.41965(6) 0.0284(4) Uani 1 1 d . . . . .
N1 N 0.36780(13) 0.30513(11) 0.55837(7) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.06836(14) 0.41176(12) 0.40207(8) 0.0183(5) Uani 1 1 d . . . . .
O2 O 0.23622(11) 0.43290(9) 0.54816(5) 0.0269(4) Uani 1 1 d . . . . .
N2 N 0.51344(12) 0.34011(10) 0.49666(6) 0.0210(4) Uani 1 1 d . . . . .
C2 C 0.07159(14) 0.42422(13) 0.45430(8) 0.0190(5) Uani 1 1 d . . . . .
H2 H 0.038340 0.390146 0.473291 0.023 Uiso 1 1 calc R U . . .
O3 O 0.352(3) 0.4637(16) 0.3126(8) 0.037(3) Uani 0.448(16) 1 d D U P A 2
N3 N 0.36841(13) 0.16319(11) 0.39231(7) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.11766(14) 0.47950(12) 0.47568(8) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.114976 0.482194 0.508942 0.022 Uiso 1 1 calc R U . . .
O4 O 0.3197(3) 0.0736(3) 0.6281(2) 0.089(2) Uani 0.548(5) 1 d . . P . .
N4 N 0.25138(12) 0.22119(10) 0.35514(6) 0.0178(4) Uani 1 1 d . . . . .
C4 C 0.17421(15) 0.53866(12) 0.45114(7) 0.0178(5) Uani 1 1 d . . . . .
O5 O 0.3298(2) -0.15767(19) 0.57179(12) 0.0891(13) Uani 0.883(5) 1 d . . P . .
N5 N -0.04973(12) 0.33825(11) 0.36214(7) 0.0239(4) Uani 1 1 d . . . . .
C5 C 0.27660(15) 0.52518(12) 0.45396(7) 0.0179(5) Uani 1 1 d . . . . .
O6 O 0.7650(3) 0.5503(4) 0.2532(2) 0.168(3) Uani 0.779(4) 1 d . U P B 1
N6 N 0.08298(12) 0.65412(11) 0.45050(7) 0.0216(4) Uani 1 1 d . . . . .
C6 C 0.32257(15) 0.46795(12) 0.47902(7) 0.0183(5) Uani 1 1 d . . . . .
N7 N 0.353(4) 0.473(3) 0.3106(14) 0.034(3) Uani 0.340(11) 1 d D U P C 1
C7 C 0.29535(15) 0.42054(13) 0.52072(8) 0.0203(5) Uani 1 1 d . . . . .
N8 N 0.3357(5) 0.4404(5) 0.3402(4) 0.039(3) Uani 0.340(11) 1 d D U P C 1
C8 C 0.36628(15) 0.36047(12) 0.52692(7) 0.0198(5) Uani 1 1 d . . . . .
C9 C 0.43658(15) 0.37675(13) 0.49613(8) 0.0195(5) Uani 1 1 d . . . . .
C10 C 0.41114(15) 0.44373(12) 0.46691(7) 0.0183(5) Uani 1 1 d . . . . .
C11 C 0.45838(14) 0.48375(12) 0.43359(7) 0.0184(5) Uani 1 1 d . . . . .
C12 C 0.53065(14) 0.46549(13) 0.39971(8) 0.0192(5) Uani 1 1 d . . . . .
C13 C 0.54755(14) 0.39539(13) 0.37814(8) 0.0193(5) Uani 1 1 d . . . . .
C14 C 0.50994(15) 0.31544(13) 0.38926(8) 0.0209(5) Uani 1 1 d . . . . .
H14 H 0.556104 0.281458 0.403403 0.025 Uiso 1 1 calc R U . . .
H14A H 0.458667 0.318722 0.410534 0.025 Uiso 1 1 calc R U . . .
C15 C 0.48119(15) 0.28788(12) 0.34031(8) 0.0195(5) Uani 1 1 d . . . . .
C16 C 0.40007(14) 0.25439(12) 0.32773(8) 0.0184(5) Uani 1 1 d . . . . .
C17 C 0.34387(14) 0.21372(12) 0.36034(8) 0.0186(5) Uani 1 1 d . . . . .
C18 C 0.21437(14) 0.27816(12) 0.32489(7) 0.0171(5) Uani 1 1 d . . . . .
C19 C 0.14982(14) 0.33171(12) 0.33836(7) 0.0167(5) Uani 1 1 d . . . . .
C20 C 0.12278(14) 0.33939(12) 0.38875(8) 0.0181(5) Uani 1 1 d . . . . .
C21 C 0.10930(13) 0.47890(12) 0.37643(7) 0.0160(5) Uani 1 1 d . . . . .
C22 C 0.15348(14) 0.53805(12) 0.39825(8) 0.0174(5) Uani 1 1 d . . . . .
C23 C 0.19848(14) 0.59474(12) 0.37031(7) 0.0172(5) Uani 1 1 d . . . . .
C24 C 0.28721(15) 0.61866(12) 0.38525(8) 0.0182(5) Uani 1 1 d . . . . .
C25 C 0.32815(15) 0.57155(12) 0.42290(7) 0.0175(5) Uani 1 1 d . . . . .
C26 C 0.41943(14) 0.55445(12) 0.41838(7) 0.0175(5) Uani 1 1 d . . . . .
C27 C 0.47383(14) 0.58902(12) 0.38366(8) 0.0189(5) Uani 1 1 d . . . . .
C28 C 0.54200(14) 0.53528(13) 0.37165(8) 0.0201(5) Uani 1 1 d . . . . .
C29 C 0.57195(14) 0.53484(13) 0.32563(8) 0.0209(5) Uani 1 1 d . . . . .
C30 C 0.58671(14) 0.46240(13) 0.30344(8) 0.0211(5) Uani 1 1 d . . . . .
C31 C 0.57185(14) 0.39558(13) 0.32914(8) 0.0203(5) Uani 1 1 d . . . . .
C32 C 0.52840(14) 0.33085(13) 0.30641(8) 0.0201(5) Uani 1 1 d . . . . .
C33 C 0.49863(15) 0.33628(13) 0.25981(8) 0.0207(5) Uani 1 1 d . . . . .
H1A H 0.367(13) 0.510(9) 0.298(12) 0.5(3) Uiso 0.448(16) 1 d D . P A 2
C34 C 0.41144(15) 0.30703(13) 0.24795(8) 0.0196(5) Uani 1 1 d . . . . .
C35 C 0.35946(15) 0.27254(12) 0.28244(8) 0.0185(5) Uani 1 1 d . . . . .
C36 C 0.26331(14) 0.28771(12) 0.28195(7) 0.0169(5) Uani 1 1 d . . . . .
C37 C 0.22835(14) 0.33818(13) 0.24841(7) 0.0184(5) Uani 1 1 d . . . . .
C38 C 0.15991(14) 0.39225(13) 0.26046(7) 0.0179(5) Uani 1 1 d . . . . .
C39 C 0.12811(14) 0.39483(12) 0.30643(7) 0.0173(5) Uani 1 1 d . . . . .
C40 C 0.11035(13) 0.47086(12) 0.32612(7) 0.0169(5) Uani 1 1 d . . . . .
C41 C 0.12964(14) 0.53609(12) 0.29997(8) 0.0176(5) Uani 1 1 d . . . . .
C42 C 0.17424(14) 0.60045(12) 0.32274(8) 0.0175(5) Uani 1 1 d . . . . .
C43 C 0.23124(15) 0.63547(12) 0.28878(8) 0.0197(5) Uani 1 1 d . . . . .
H1B H 0.291(4) 0.469(9) 0.320(6) 0.18(6) Uiso 0.448(16) 1 d D . P A 2
C44 C 0.31377(15) 0.66357(12) 0.30345(8) 0.0205(5) Uani 1 1 d . . . . .
C45 C 0.34187(15) 0.65373(12) 0.35182(8) 0.0191(5) Uani 1 1 d . . . . .
C46 C 0.43745(15) 0.64000(12) 0.35155(8) 0.0199(5) Uani 1 1 d . . . . .
C47 C 0.46754(15) 0.63955(13) 0.30364(8) 0.0221(5) Uani 1 1 d . . . . .
C48 C 0.53315(15) 0.58702(13) 0.29099(8) 0.0213(5) Uani 1 1 d . . . . .
C49 C 0.52367(15) 0.54567(13) 0.24694(8) 0.0228(5) Uani 1 1 d . . . . .
C50 C 0.55654(14) 0.46785(13) 0.25463(8) 0.0214(5) Uani 1 1 d . . . . .
C51 C 0.51324(15) 0.40616(13) 0.23314(8) 0.0221(5) Uani 1 1 d . . . . .
C52 C 0.43592(15) 0.41894(14) 0.20313(8) 0.0226(5) Uani 1 1 d . . . . .
C53 C 0.37298(15) 0.35735(13) 0.21247(7) 0.0207(5) Uani 1 1 d . . . . .
C54 C 0.28236(15) 0.37222(13) 0.21242(7) 0.0200(5) Uani 1 1 d . . . . .
C55 C 0.24967(15) 0.44890(13) 0.20284(7) 0.0207(5) Uani 1 1 d . . . . .
C56 C 0.17343(15) 0.46071(13) 0.23256(7) 0.0198(5) Uani 1 1 d . . . . .
C57 C 0.15938(14) 0.53236(13) 0.25237(8) 0.0198(5) Uani 1 1 d . . . . .
C58 C 0.22160(15) 0.59470(13) 0.24475(8) 0.0208(5) Uani 1 1 d . . . . .
C59 C 0.29509(16) 0.58300(13) 0.21650(8) 0.0223(5) Uani 1 1 d . . . . .
C60 C 0.38162(16) 0.61365(13) 0.23117(8) 0.0224(5) Uani 1 1 d . . . . .
C61 C 0.39069(15) 0.65312(12) 0.27353(8) 0.0211(5) Uani 1 1 d . . . . .
C62 C 0.44931(16) 0.55825(13) 0.21763(8) 0.0232(5) Uani 1 1 d . . . . .
C63 C 0.40437(16) 0.49336(14) 0.19517(7) 0.0221(5) Uani 1 1 d . . . . .
C64 C 0.30906(16) 0.50874(14) 0.19468(7) 0.0218(5) Uani 1 1 d . . . . .
C65 C 0.44628(16) 0.26424(13) 0.55956(8) 0.0236(5) Uani 1 1 d . . . . .
C66 C 0.45769(17) 0.20574(14) 0.59349(9) 0.0308(6) Uani 1 1 d . . . . .
H66 H 0.408600 0.191005 0.612049 0.037 Uiso 1 1 calc R U . . .
C67 C 0.53837(18) 0.16965(14) 0.60021(9) 0.0333(6) Uani 1 1 d . . . . .
C68 C 0.61221(17) 0.19035(14) 0.57187(9) 0.0301(6) Uani 1 1 d . . . . .
C69 C 0.60049(16) 0.24405(14) 0.53689(8) 0.0266(5) Uani 1 1 d . . . . .
H69 H 0.648763 0.255375 0.516921 0.032 Uiso 1 1 calc R U . . .
C70 C 0.51882(16) 0.28281(13) 0.52980(8) 0.0224(5) Uani 1 1 d . . . . .
C71 C 0.5504(2) 0.11118(19) 0.63919(11) 0.0521(9) Uani 1 1 d . . . . .
H71 H 0.592418 0.131243 0.662947 0.078 Uiso 1 1 calc R U . . .
H71A H 0.573781 0.063204 0.626192 0.078 Uiso 1 1 calc R U . . .
H71B H 0.492805 0.101217 0.653661 0.078 Uiso 1 1 calc R U . . .
C72 C 0.70341(19) 0.15601(17) 0.58124(10) 0.0431(7) Uani 1 1 d . . . . .
H72 H 0.744370 0.173146 0.556971 0.065 Uiso 1 1 calc R U . . .
H72A H 0.699194 0.099754 0.580697 0.065 Uiso 1 1 calc R U . . .
H72B H 0.725765 0.172861 0.612126 0.065 Uiso 1 1 calc R U . . .
C73 C 0.21506(15) 0.16627(12) 0.38489(8) 0.0190(5) Uani 1 1 d . . . . .
C74 C 0.12847(16) 0.14093(13) 0.39137(8) 0.0223(5) Uani 1 1 d . . . . .
H74 H 0.079596 0.164560 0.375312 0.027 Uiso 1 1 calc R U . . .
C75 C 0.11537(16) 0.07998(13) 0.42202(8) 0.0251(5) Uani 1 1 d . . . . .
C76 C 0.18875(17) 0.04716(14) 0.44776(9) 0.0293(6) Uani 1 1 d . . . . .
C77 C 0.27434(17) 0.07307(14) 0.44032(9) 0.0292(6) Uani 1 1 d . . . . .
H77 H 0.323347 0.050943 0.457067 0.035 Uiso 1 1 calc R U . . .
C78 C 0.28834(15) 0.13223(13) 0.40789(8) 0.0228(5) Uani 1 1 d . . . . .
C79 C 0.02280(17) 0.04794(15) 0.42758(10) 0.0353(6) Uani 1 1 d . . . . .
H79 H -0.019606 0.078224 0.408610 0.053 Uiso 1 1 calc R U . . .
H79A H 0.006384 0.050502 0.460690 0.053 Uiso 1 1 calc R U . . .
H79B H 0.021440 -0.005727 0.417052 0.053 Uiso 1 1 calc R U . . .
C80 C 0.17226(19) -0.01523(17) 0.48377(11) 0.0430(7) Uani 1 1 d . . . . .
H80 H 0.229332 -0.032494 0.497362 0.065 Uiso 1 1 calc R U . . .
H80A H 0.141912 -0.058753 0.468538 0.065 Uiso 1 1 calc R U . . .
H80B H 0.134867 0.005237 0.508703 0.065 Uiso 1 1 calc R U . . .
C81 C -0.02873(14) 0.40321(13) 0.38461(7) 0.0187(5) Uani 1 1 d . . . . .
C82 C -0.08856(15) 0.46324(13) 0.39158(8) 0.0232(5) Uani 1 1 d . . . . .
H82 H -0.070713 0.508798 0.407602 0.028 Uiso 1 1 calc R U . . .
C83 C -0.17479(16) 0.45432(14) 0.37441(9) 0.0279(6) Uani 1 1 d . . . . .
H83 H -0.217892 0.493561 0.378835 0.033 Uiso 1 1 calc R U . . .
C84 C -0.19734(16) 0.38756(15) 0.35073(9) 0.0326(6) Uani 1 1 d . . . . .
H84 H -0.256217 0.380845 0.338558 0.039 Uiso 1 1 calc R U . . .
C85 C -0.13416(16) 0.33020(15) 0.34467(9) 0.0282(6) Uani 1 1 d . . . . .
C86 C -0.15182(17) 0.25666(17) 0.31658(10) 0.0401(7) Uani 1 1 d . . . . .
C87 C -0.24963(19) 0.2505(2) 0.30028(13) 0.0607(10) Uani 1 1 d . . . . .
H87 H -0.264172 0.293236 0.279065 0.091 Uiso 1 1 calc R U . . .
H87A H -0.288229 0.252562 0.327624 0.091 Uiso 1 1 calc R U . . .
H87B H -0.258961 0.201595 0.283728 0.091 Uiso 1 1 calc R U . . .
C88 C -0.1288(2) 0.18611(17) 0.34690(13) 0.0559(9) Uani 1 1 d . . . . .
H88 H -0.131030 0.139714 0.327369 0.084 Uiso 1 1 calc R U . . .
H88A H -0.171920 0.181507 0.372164 0.084 Uiso 1 1 calc R U . . .
H88B H -0.068717 0.192094 0.360534 0.084 Uiso 1 1 calc R U . . .
C89 C -0.0923(2) 0.2590(2) 0.27386(12) 0.0605(10) Uani 1 1 d . . . . .
H89 H -0.105302 0.214486 0.253729 0.091 Uiso 1 1 calc R U . . .
H89A H -0.029672 0.257515 0.284178 0.091 Uiso 1 1 calc R U . . .
H89B H -0.103756 0.306452 0.256173 0.091 Uiso 1 1 calc R U . . .
C90 C 0.15107(15) 0.61793(12) 0.47199(8) 0.0194(5) Uani 1 1 d . . . . .
C91 C 0.19410(16) 0.64628(14) 0.51190(8) 0.0253(5) Uani 1 1 d . . . . .
H91 H 0.241803 0.618775 0.526514 0.030 Uiso 1 1 calc R U . . .
C92 C 0.16545(17) 0.71584(14) 0.52982(9) 0.0305(6) Uani 1 1 d . . . . .
H92 H 0.193676 0.737293 0.556945 0.037 Uiso 1 1 calc R U . . .
C93 C 0.09508(17) 0.75387(14) 0.50770(9) 0.0287(6) Uani 1 1 d . . . . .
H93 H 0.074506 0.801506 0.519729 0.034 Uiso 1 1 calc R U . . .
C94 C 0.05477(15) 0.72209(13) 0.46792(8) 0.0228(5) Uani 1 1 d . . . . .
C95 C -0.02106(17) 0.76040(14) 0.43960(9) 0.0282(6) Uani 1 1 d . . . . .
C96 C -0.0951(2) 0.70254(18) 0.43118(14) 0.0569(9) Uani 1 1 d . . . . .
H96 H -0.071951 0.658472 0.413757 0.085 Uiso 1 1 calc R U . . .
H96A H -0.143534 0.726730 0.412936 0.085 Uiso 1 1 calc R U . . .
H96B H -0.117726 0.684985 0.461411 0.085 Uiso 1 1 calc R U . . .
C97 C -0.0594(2) 0.82966(18) 0.46529(12) 0.0523(8) Uani 1 1 d . . . . .
H97 H -0.108681 0.851550 0.446608 0.078 Uiso 1 1 calc R U . . .
H97A H -0.012734 0.868576 0.469839 0.078 Uiso 1 1 calc R U . . .
H97B H -0.081252 0.813306 0.495926 0.078 Uiso 1 1 calc R U . . .
C98 C 0.0178(2) 0.7874(2) 0.39308(11) 0.0562(9) Uani 1 1 d . . . . .
H98 H 0.041529 0.743046 0.376130 0.084 Uiso 1 1 calc R U . . .
H98A H 0.065788 0.824391 0.399383 0.084 Uiso 1 1 calc R U . . .
H98B H -0.029156 0.811956 0.373944 0.084 Uiso 1 1 calc R U . . .
C99 C 0.2439(4) 0.0808(3) 0.6461(2) 0.0466(15) Uani 0.548(5) 1 d . . P . .
C100 C 0.1802(4) 0.0252(4) 0.6373(2) 0.0532(17) Uani 0.548(5) 1 d . . P . .
H100 H 0.200588 -0.009258 0.612517 0.080 Uiso 0.548(5) 1 calc R U P . .
H101 H 0.124251 0.049821 0.627249 0.080 Uiso 0.548(5) 1 calc R U P . .
H102 H 0.170380 -0.004500 0.666037 0.080 Uiso 0.548(5) 1 calc R U P . .
C101 C 0.2301(4) 0.1455(4) 0.6762(3) 0.072(2) Uani 0.548(5) 1 d . . P . .
H103 H 0.281847 0.179816 0.674958 0.108 Uiso 0.548(5) 1 calc R U P . .
H104 H 0.222391 0.127654 0.708467 0.108 Uiso 0.548(5) 1 calc R U P . .
H105 H 0.176583 0.173451 0.665639 0.108 Uiso 0.548(5) 1 calc R U P . .
C102 C 0.3859(2) -0.1107(2) 0.58225(15) 0.0550(11) Uani 0.883(5) 1 d . . P . .
C103 C 0.4353(3) -0.0666(3) 0.54672(15) 0.0708(13) Uani 0.883(5) 1 d . . P . .
H106 H 0.409126 -0.076365 0.515483 0.106 Uiso 0.883(5) 1 calc R U P . .
H107 H 0.497890 -0.082573 0.547325 0.106 Uiso 0.883(5) 1 calc R U P . .
H108 H 0.431448 -0.011514 0.553829 0.106 Uiso 0.883(5) 1 calc R U P . .
C104 C 0.4131(3) -0.0968(2) 0.63250(15) 0.0651(12) Uani 0.883(5) 1 d . . P . .
H109 H 0.381637 -0.132873 0.652789 0.098 Uiso 0.883(5) 1 calc R U P . .
H110 H 0.397902 -0.043931 0.641246 0.098 Uiso 0.883(5) 1 calc R U P . .
H111 H 0.477538 -0.104456 0.636294 0.098 Uiso 0.883(5) 1 calc R U P . .
C105 C 0.8407(5) 0.5535(5) 0.2635(3) 0.103(2) Uani 0.779(4) 1 d D U P B 1
C106 C 0.8809(9) 0.6139(6) 0.2899(4) 0.147(3) Uani 0.779(4) 1 d D U P B 1
H112 H 0.913469 0.647949 0.268855 0.221 Uiso 0.779(4) 1 calc R U P B 1
H113 H 0.922311 0.592123 0.313393 0.221 Uiso 0.779(4) 1 calc R U P B 1
H114 H 0.834587 0.643340 0.305790 0.221 Uiso 0.779(4) 1 calc R U P B 1
C107 C 0.9029(3) 0.4927(3) 0.25050(18) 0.0738(15) Uani 0.779(4) 1 d . U P B 1
H115 H 0.871582 0.454175 0.231230 0.111 Uiso 0.779(4) 1 calc R U P B 1
H116 H 0.927134 0.468207 0.279005 0.111 Uiso 0.779(4) 1 calc R U P B 1
H117 H 0.951738 0.514917 0.232588 0.111 Uiso 0.779(4) 1 calc R U P B 1
C108 C 0.8318(14) 0.646(2) 0.3038(12) 0.148(6) Uani 0.221(4) 1 d D U P B 2
S1 S 0.9331(5) 0.6457(5) 0.2827(4) 0.123(3) Uani 0.221(4) 1 d D U P B 2
S2 S 0.7447(7) 0.6657(7) 0.3333(3) 0.196(6) Uani 0.221(4) 1 d D U P B 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 C20 1.211(3) . ?
N1 C8 1.314(3) . ?
N1 C65 1.375(3) . ?
C1 C2 1.503(3) . ?
C1 C21 1.513(3) . ?
C1 C81 1.537(3) . ?
C1 C20 1.551(3) . ?
O2 C7 1.213(3) . ?
N2 C9 1.317(3) . ?
N2 C70 1.373(3) . ?
C2 C3 1.325(3) . ?
N3 C17 1.312(3) . ?
N3 C78 1.397(3) . ?
C3 C4 1.513(3) . ?
O4 C99 1.262(7) . ?
N4 C73 1.394(3) . ?
N4 C17 1.399(3) . ?
N4 C18 1.419(3) . ?
C4 C22 1.532(3) . ?
C4 C90 1.543(3) . ?
C4 C5 1.555(3) . ?
O5 C102 1.205(4) . ?
N5 C81 1.333(3) . ?
N5 C85 1.359(3) . ?
C5 C6 1.399(3) . ?
C5 C25 1.434(3) . ?
O6 C105 1.169(7) . ?
N6 C90 1.338(3) . ?
N6 C94 1.352(3) . ?
C6 C10 1.442(3) . ?
C6 C7 1.508(3) . ?
N7 N8 1.05(2) . ?
C7 C8 1.499(3) . ?
C8 C9 1.413(3) . ?
C9 C10 1.477(3) . ?
C10 C11 1.383(3) . ?
C11 C26 1.425(3) . ?
C11 C12 1.499(3) . ?
C12 C13 1.390(3) . ?
C12 C28 1.464(3) . ?
C13 C31 1.449(3) . ?
C13 C14 1.535(3) . ?
C14 C15 1.528(3) . ?
C15 C16 1.390(3) . ?
C15 C32 1.421(3) . ?
C16 C17 1.450(3) . ?
C16 C35 1.450(3) . ?
C18 C19 1.402(3) . ?
C18 C36 1.448(3) . ?
C19 C39 1.458(3) . ?
C19 C20 1.504(3) . ?
C21 C22 1.366(3) . ?
C21 C40 1.440(3) . ?
C22 C23 1.442(3) . ?
C23 C42 1.399(3) . ?
C23 C24 1.451(3) . ?
C24 C45 1.407(3) . ?
C24 C25 1.474(3) . ?
C25 C26 1.410(3) . ?
C26 C27 1.427(3) . ?
C27 C46 1.379(3) . ?
C27 C28 1.432(3) . ?
C28 C29 1.394(3) . ?
C29 C30 1.428(3) . ?
C29 C48 1.453(3) . ?
C30 C31 1.393(3) . ?
C30 C50 1.457(3) . ?
C31 C32 1.447(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.438(3) . ?
C33 C51 1.451(3) . ?
C34 C35 1.401(3) . ?
C34 C53 1.448(3) . ?
C35 C36 1.466(3) . ?
C36 C37 1.392(3) . ?
C37 C38 1.439(3) . ?
C37 C54 1.445(3) . ?
C38 C39 1.402(3) . ?
C38 C56 1.447(3) . ?
C39 C40 1.462(3) . ?
C40 C41 1.390(3) . ?
C41 C57 1.436(3) . ?
C41 C42 1.450(3) . ?
C42 C43 1.438(3) . ?
C43 C44 1.388(3) . ?
C43 C58 1.445(3) . ?
C44 C45 1.442(3) . ?
C44 C61 1.459(3) . ?
C45 C46 1.454(3) . ?
C46 C47 1.445(3) . ?
C47 C48 1.395(3) . ?
C47 C61 1.443(3) . ?
C48 C49 1.450(3) . ?
C49 C62 1.397(3) . ?
C49 C50 1.455(3) . ?
C50 C51 1.390(3) . ?
C51 C52 1.445(3) . ?
C52 C63 1.395(3) . ?
C52 C53 1.455(3) . ?
C53 C54 1.384(3) . ?
C54 C55 1.444(3) . ?
C55 C64 1.392(3) . ?
C55 C56 1.451(3) . ?
C56 C57 1.385(3) . ?
C57 C58 1.449(3) . ?
C58 C59 1.392(3) . ?
C59 C64 1.450(3) . ?
C59 C60 1.457(3) . ?
C60 C61 1.392(3) . ?
C60 C62 1.457(3) . ?
C62 C63 1.456(3) . ?
C63 C64 1.455(3) . ?
C65 C66 1.411(3) . ?
C65 C70 1.429(3) . ?
C66 C67 1.373(4) . ?
C67 C68 1.429(4) . ?
C67 C71 1.513(4) . ?
C68 C69 1.374(3) . ?
C68 C72 1.512(4) . ?
C69 C70 1.409(3) . ?
C73 C74 1.388(3) . ?
C73 C78 1.400(3) . ?
C74 C75 1.389(3) . ?
C75 C76 1.430(4) . ?
C75 C79 1.508(3) . ?
C76 C77 1.381(4) . ?
C76 C80 1.516(3) . ?
C77 C78 1.401(3) . ?
C81 C82 1.393(3) . ?
C82 C83 1.383(3) . ?
C83 C84 1.381(3) . ?
C84 C85 1.389(3) . ?
C85 C86 1.528(4) . ?
C86 C89 1.523(4) . ?
C86 C87 1.535(4) . ?
C86 C88 1.535(5) . ?
C90 C91 1.387(3) . ?
C91 C92 1.384(3) . ?
C92 C93 1.387(4) . ?
C93 C94 1.388(3) . ?
C94 C95 1.534(3) . ?
C95 C96 1.514(4) . ?
C95 C97 1.527(4) . ?
C95 C98 1.531(4) . ?
C99 C100 1.379(8) . ?
C99 C101 1.432(9) . ?
C102 C103 1.480(6) . ?
C102 C104 1.500(6) . ?
C105 C106 1.420(11) . ?
C105 C107 1.462(9) . ?
C108 S2 1.605(16) . ?
C108 S1 1.646(17) . ?

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
C8 N1 C65 113.5(2) . . ?
C2 C1 C21 111.14(18) . . ?
C2 C1 C81 110.27(17) . . ?
C21 C1 C81 108.02(17) . . ?
C2 C1 C20 110.60(17) . . ?
C21 C1 C20 106.68(17) . . ?
C81 C1 C20 110.03(17) . . ?
C9 N2 C70 113.5(2) . . ?
C3 C2 C1 124.5(2) . . ?
C17 N3 C78 104.28(19) . . ?
C2 C3 C4 125.0(2) . . ?
C73 N4 C17 105.70(17) . . ?
C73 N4 C18 133.94(18) . . ?
C17 N4 C18 120.34(18) . . ?
C3 C4 C22 110.13(18) . . ?
C3 C4 C90 107.29(17) . . ?
C22 C4 C90 109.96(17) . . ?
C3 C4 C5 115.87(18) . . ?
C22 C4 C5 103.38(17) . . ?
C90 C4 C5 110.14(17) . . ?
C81 N5 C85 118.2(2) . . ?
C6 C5 C25 116.6(2) . . ?
C6 C5 C4 127.6(2) . . ?
C25 C5 C4 115.33(18) . . ?
C90 N6 C94 119.0(2) . . ?
C5 C6 C10 122.2(2) . . ?
C5 C6 C7 130.7(2) . . ?
C10 C6 C7 107.06(18) . . ?
O2 C7 C8 125.0(2) . . ?
O2 C7 C6 128.5(2) . . ?
C8 C7 C6 105.72(19) . . ?
N1 C8 C9 124.5(2) . . ?
N1 C8 C7 126.4(2) . . ?
C9 C8 C7 108.92(19) . . ?
N2 C9 C8 124.1(2) . . ?
N2 C9 C10 127.2(2) . . ?
C8 C9 C10 108.63(19) . . ?
C11 C10 C6 120.3(2) . . ?
C11 C10 C9 130.7(2) . . ?
C6 C10 C9 108.96(19) . . ?
C10 C11 C26 115.5(2) . . ?
C10 C11 C12 136.2(2) . . ?
C26 C11 C12 106.53(18) . . ?
C13 C12 C28 117.5(2) . . ?
C13 C12 C11 127.6(2) . . ?
C28 C12 C11 105.59(18) . . ?
C12 C13 C31 118.4(2) . . ?
C12 C13 C14 129.2(2) . . ?
C31 C13 C14 107.51(19) . . ?
C15 C14 C13 101.20(18) . . ?
C16 C15 C32 119.4(2) . . ?
C16 C15 C14 126.7(2) . . ?
C32 C15 C14 108.61(19) . . ?
C15 C16 C17 123.8(2) . . ?
C15 C16 C35 119.3(2) . . ?
C17 C16 C35 115.84(19) . . ?
N3 C17 N4 113.58(19) . . ?
N3 C17 C16 127.7(2) . . ?
N4 C17 C16 118.35(19) . . ?
C19 C18 N4 124.19(19) . . ?
C19 C18 C36 121.27(19) . . ?
N4 C18 C36 113.19(18) . . ?
C18 C19 C39 118.46(19) . . ?
C18 C19 C20 121.34(19) . . ?
C39 C19 C20 117.83(18) . . ?
O1 C20 C19 123.4(2) . . ?
O1 C20 C1 118.9(2) . . ?
C19 C20 C1 117.27(18) . . ?
C22 C21 C40 120.7(2) . . ?
C22 C21 C1 123.98(19) . . ?
C40 C21 C1 114.68(18) . . ?
C21 C22 C23 119.4(2) . . ?
C21 C22 C4 122.67(19) . . ?
C23 C22 C4 116.69(18) . . ?
C42 C23 C22 117.82(19) . . ?
C42 C23 C24 118.9(2) . . ?
C22 C23 C24 118.08(19) . . ?
C45 C24 C23 117.99(19) . . ?
C45 C24 C25 119.5(2) . . ?
C23 C24 C25 114.92(19) . . ?
C26 C25 C5 118.32(19) . . ?
C26 C25 C24 116.28(19) . . ?
C5 C25 C24 122.6(2) . . ?
C25 C26 C11 123.2(2) . . ?
C25 C26 C27 123.0(2) . . ?
C11 C26 C27 109.70(19) . . ?
C46 C27 C26 120.4(2) . . ?
C46 C27 C28 122.5(2) . . ?
C26 C27 C28 108.16(19) . . ?
C29 C28 C27 118.2(2) . . ?
C29 C28 C12 123.5(2) . . ?
C27 C28 C12 108.61(19) . . ?
C28 C29 C30 118.5(2) . . ?
C28 C29 C48 120.2(2) . . ?
C30 C29 C48 108.3(2) . . ?
C31 C30 C29 118.4(2) . . ?
C31 C30 C50 120.4(2) . . ?
C29 C30 C50 108.5(2) . . ?
C30 C31 C32 119.3(2) . . ?
C30 C31 C13 123.6(2) . . ?
C32 C31 C13 108.02(19) . . ?
C33 C32 C15 121.8(2) . . ?
C33 C32 C31 120.4(2) . . ?
C15 C32 C31 109.3(2) . . ?
C32 C33 C34 118.2(2) . . ?
C32 C33 C51 120.3(2) . . ?
C34 C33 C51 108.6(2) . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 C53 121.9(2) . . ?
C33 C34 C53 107.39(19) . . ?
C34 C35 C16 119.1(2) . . ?
C34 C35 C36 118.5(2) . . ?
C16 C35 C36 116.36(19) . . ?
C37 C36 C18 117.45(19) . . ?
C37 C36 C35 118.53(19) . . ?
C18 C36 C35 119.09(19) . . ?
C36 C37 C38 120.6(2) . . ?
C36 C37 C54 122.4(2) . . ?
C38 C37 C54 108.31(19) . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 C56 122.7(2) . . ?
C37 C38 C56 107.35(19) . . ?
C38 C39 C19 118.81(19) . . ?
C38 C39 C40 117.03(19) . . ?
C19 C39 C40 118.78(19) . . ?
C41 C40 C21 117.40(19) . . ?
C41 C40 C39 119.38(19) . . ?
C21 C40 C39 118.35(19) . . ?
C40 C41 C57 122.7(2) . . ?
C40 C41 C42 119.27(19) . . ?
C57 C41 C42 107.91(19) . . ?
C23 C42 C43 122.3(2) . . ?
C23 C42 C41 119.15(19) . . ?
C43 C42 C41 107.53(19) . . ?
C44 C43 C42 119.0(2) . . ?
C44 C43 C58 120.5(2) . . ?
C42 C43 C58 108.95(19) . . ?
C43 C44 C45 119.2(2) . . ?
C43 C44 C61 119.4(2) . . ?
C45 C44 C61 108.83(19) . . ?
C24 C45 C44 122.3(2) . . ?
C24 C45 C46 121.3(2) . . ?
C44 C45 C46 106.53(19) . . ?
C27 C46 C47 119.7(2) . . ?
C27 C46 C45 118.7(2) . . ?
C47 C46 C45 109.39(19) . . ?
C48 C47 C61 120.9(2) . . ?
C48 C47 C46 118.8(2) . . ?
C61 C47 C46 107.4(2) . . ?
C47 C48 C49 119.3(2) . . ?
C47 C48 C29 120.6(2) . . ?
C49 C48 C29 108.0(2) . . ?
C62 C49 C48 120.2(2) . . ?
C62 C49 C50 120.0(2) . . ?
C48 C49 C50 107.7(2) . . ?
C51 C50 C49 119.8(2) . . ?
C51 C50 C30 120.3(2) . . ?
C49 C50 C30 107.6(2) . . ?
C50 C51 C52 120.3(2) . . ?
C50 C51 C33 119.3(2) . . ?
C52 C51 C33 108.1(2) . . ?
C63 C52 C51 120.3(2) . . ?
C63 C52 C53 119.5(2) . . ?
C51 C52 C53 107.2(2) . . ?
C54 C53 C34 119.5(2) . . ?
C54 C53 C52 120.2(2) . . ?
C34 C53 C52 108.7(2) . . ?
C53 C54 C55 120.2(2) . . ?
C53 C54 C37 119.2(2) . . ?
C55 C54 C37 108.59(19) . . ?
C64 C55 C54 120.3(2) . . ?
C64 C55 C56 120.4(2) . . ?
C54 C55 C56 106.81(19) . . ?
C57 C56 C38 119.5(2) . . ?
C57 C56 C55 119.5(2) . . ?
C38 C56 C55 108.92(19) . . ?
C56 C57 C41 118.5(2) . . ?
C56 C57 C58 120.5(2) . . ?
C41 C57 C58 108.67(19) . . ?
C59 C58 C43 120.4(2) . . ?
C59 C58 C57 119.8(2) . . ?
C43 C58 C57 106.92(19) . . ?
C58 C59 C64 120.0(2) . . ?
C58 C59 C60 119.5(2) . . ?
C64 C59 C60 108.3(2) . . ?
C61 C60 C62 119.9(2) . . ?
C61 C60 C59 120.0(2) . . ?
C62 C60 C59 107.7(2) . . ?
C60 C61 C47 119.9(2) . . ?
C60 C61 C44 120.1(2) . . ?
C47 C61 C44 107.79(19) . . ?
C49 C62 C63 119.9(2) . . ?
C49 C62 C60 119.9(2) . . ?
C63 C62 C60 108.0(2) . . ?
C52 C63 C64 120.2(2) . . ?
C52 C63 C62 119.6(2) . . ?
C64 C63 C62 108.0(2) . . ?
C55 C64 C59 119.7(2) . . ?
C55 C64 C63 119.6(2) . . ?
C59 C64 C63 108.0(2) . . ?
N1 C65 C66 118.8(2) . . ?
N1 C65 C70 122.0(2) . . ?
C66 C65 C70 119.0(2) . . ?
C67 C66 C65 121.3(2) . . ?
C66 C67 C68 119.8(2) . . ?
C66 C67 C71 120.1(3) . . ?
C68 C67 C71 120.0(2) . . ?
C69 C68 C67 119.4(2) . . ?
C69 C68 C72 119.9(2) . . ?
C67 C68 C72 120.7(2) . . ?
C68 C69 C70 121.8(2) . . ?
N2 C70 C69 119.0(2) . . ?
N2 C70 C65 122.4(2) . . ?
C69 C70 C65 118.5(2) . . ?
C74 C73 N4 132.5(2) . . ?
C74 C73 C78 122.2(2) . . ?
N4 C73 C78 105.13(19) . . ?
C73 C74 C75 118.0(2) . . ?
C74 C75 C76 120.6(2) . . ?
C74 C75 C79 119.3(2) . . ?
C76 C75 C79 120.0(2) . . ?
C77 C76 C75 120.0(2) . . ?
C77 C76 C80 120.1(2) . . ?
C75 C76 C80 119.9(2) . . ?
C76 C77 C78 119.5(2) . . ?
N3 C78 C73 111.18(19) . . ?
N3 C78 C77 129.3(2) . . ?
C73 C78 C77 119.5(2) . . ?
N5 C81 C82 123.8(2) . . ?
N5 C81 C1 116.81(19) . . ?
C82 C81 C1 119.4(2) . . ?
C83 C82 C81 117.8(2) . . ?
C84 C83 C82 119.0(2) . . ?
C83 C84 C85 120.2(2) . . ?
N5 C85 C84 120.9(2) . . ?
N5 C85 C86 115.4(2) . . ?
C84 C85 C86 123.6(2) . . ?
C89 C86 C85 107.3(2) . . ?
C89 C86 C87 109.4(3) . . ?
C85 C86 C87 111.9(2) . . ?
C89 C86 C88 110.0(3) . . ?
C85 C86 C88 109.8(2) . . ?
C87 C86 C88 108.5(3) . . ?
N6 C90 C91 123.2(2) . . ?
N6 C90 C4 114.81(19) . . ?
C91 C90 C4 121.9(2) . . ?
C92 C91 C90 118.0(2) . . ?
C91 C92 C93 119.2(2) . . ?
C92 C93 C94 119.8(2) . . ?
N6 C94 C93 120.8(2) . . ?
N6 C94 C95 114.9(2) . . ?
C93 C94 C95 124.3(2) . . ?
C96 C95 C97 108.5(2) . . ?
C96 C95 C98 110.9(3) . . ?
C97 C95 C98 109.0(2) . . ?
C96 C95 C94 109.2(2) . . ?
C97 C95 C94 111.9(2) . . ?
C98 C95 C94 107.3(2) . . ?
O4 C99 C100 119.0(6) . . ?
O4 C99 C101 117.5(6) . . ?
C100 C99 C101 123.5(6) . . ?
O5 C102 C103 122.6(4) . . ?
O5 C102 C104 121.4(4) . . ?
C103 C102 C104 115.9(4) . . ?
O6 C105 C106 124.7(10) . . ?
O6 C105 C107 121.6(9) . . ?
C106 C105 C107 113.7(7) . . ?
S2 C108 S1 164(3) . . ?

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
C21 C1 C2 C3 -11.0(3) . . . . ?
C81 C1 C2 C3 -130.8(2) . . . . ?
C20 C1 C2 C3 107.3(2) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C22 13.5(3) . . . . ?
C2 C3 C4 C90 133.1(2) . . . . ?
C2 C3 C4 C5 -103.4(2) . . . . ?
C3 C4 C5 C6 -4.7(3) . . . . ?
C22 C4 C5 C6 -125.2(2) . . . . ?
C90 C4 C5 C6 117.3(2) . . . . ?
C3 C4 C5 C25 167.57(18) . . . . ?
C22 C4 C5 C25 47.0(2) . . . . ?
C90 C4 C5 C25 -70.4(2) . . . . ?
C25 C5 C6 C10 -14.3(3) . . . . ?
C4 C5 C6 C10 157.8(2) . . . . ?
C25 C5 C6 C7 166.1(2) . . . . ?
C4 C5 C6 C7 -21.7(4) . . . . ?
C5 C6 C7 O2 -18.2(4) . . . . ?
C10 C6 C7 O2 162.2(2) . . . . ?
C5 C6 C7 C8 171.1(2) . . . . ?
C10 C6 C7 C8 -8.5(2) . . . . ?
C65 N1 C8 C9 1.3(3) . . . . ?
C65 N1 C8 C7 -172.5(2) . . . . ?
O2 C7 C8 N1 11.2(4) . . . . ?
C6 C7 C8 N1 -177.7(2) . . . . ?
O2 C7 C8 C9 -163.4(2) . . . . ?
C6 C7 C8 C9 7.7(2) . . . . ?
C70 N2 C9 C8 1.1(3) . . . . ?
C70 N2 C9 C10 176.2(2) . . . . ?
N1 C8 C9 N2 -2.8(4) . . . . ?
C7 C8 C9 N2 171.9(2) . . . . ?
N1 C8 C9 C10 -178.7(2) . . . . ?
C7 C8 C9 C10 -4.0(2) . . . . ?
C5 C6 C10 C11 8.5(3) . . . . ?
C7 C6 C10 C11 -171.83(19) . . . . ?
C5 C6 C10 C9 -173.32(19) . . . . ?
C7 C6 C10 C9 6.3(2) . . . . ?
N2 C9 C10 C11 0.6(4) . . . . ?
C8 C9 C10 C11 176.3(2) . . . . ?
N2 C9 C10 C6 -177.3(2) . . . . ?
C8 C9 C10 C6 -1.5(2) . . . . ?
C6 C10 C11 C26 9.0(3) . . . . ?
C9 C10 C11 C26 -168.7(2) . . . . ?
C6 C10 C11 C12 -153.1(2) . . . . ?
C9 C10 C11 C12 29.2(4) . . . . ?
C10 C11 C12 C13 29.4(4) . . . . ?
C26 C11 C12 C13 -133.8(2) . . . . ?
C10 C11 C12 C28 174.4(2) . . . . ?
C26 C11 C12 C28 11.2(2) . . . . ?
C28 C12 C13 C31 -2.3(3) . . . . ?
C11 C12 C13 C31 139.2(2) . . . . ?
C28 C12 C13 C14 -154.0(2) . . . . ?
C11 C12 C13 C14 -12.5(4) . . . . ?
C12 C13 C14 C15 131.5(2) . . . . ?
C31 C13 C14 C15 -22.5(2) . . . . ?
C13 C14 C15 C16 -132.7(2) . . . . ?
C13 C14 C15 C32 21.0(2) . . . . ?
C32 C15 C16 C17 -175.8(2) . . . . ?
C14 C15 C16 C17 -24.7(3) . . . . ?
C32 C15 C16 C35 -8.3(3) . . . . ?
C14 C15 C16 C35 142.8(2) . . . . ?
C78 N3 C17 N4 2.9(3) . . . . ?
C78 N3 C17 C16 -169.8(2) . . . . ?
C73 N4 C17 N3 -3.9(2) . . . . ?
C18 N4 C17 N3 174.57(19) . . . . ?
C73 N4 C17 C16 169.56(19) . . . . ?
C18 N4 C17 C16 -11.9(3) . . . . ?
C15 C16 C17 N3 -44.2(3) . . . . ?
C35 C16 C17 N3 147.9(2) . . . . ?
C15 C16 C17 N4 143.3(2) . . . . ?
C35 C16 C17 N4 -24.6(3) . . . . ?
C73 N4 C18 C19 50.2(3) . . . . ?
C17 N4 C18 C19 -127.8(2) . . . . ?
C73 N4 C18 C36 -143.0(2) . . . . ?
C17 N4 C18 C36 38.9(3) . . . . ?
N4 C18 C19 C39 170.12(19) . . . . ?
C36 C18 C19 C39 4.4(3) . . . . ?
N4 C18 C19 C20 8.0(3) . . . . ?
C36 C18 C19 C20 -157.76(19) . . . . ?
C18 C19 C20 O1 -6.6(3) . . . . ?
C39 C19 C20 O1 -168.8(2) . . . . ?
C18 C19 C20 C1 166.08(19) . . . . ?
C39 C19 C20 C1 3.9(3) . . . . ?
C2 C1 C20 O1 11.1(3) . . . . ?
C21 C1 C20 O1 132.0(2) . . . . ?
C81 C1 C20 O1 -111.0(2) . . . . ?
C2 C1 C20 C19 -161.97(18) . . . . ?
C21 C1 C20 C19 -41.0(2) . . . . ?
C81 C1 C20 C19 76.0(2) . . . . ?
C2 C1 C21 C22 7.8(3) . . . . ?
C81 C1 C21 C22 128.9(2) . . . . ?
C20 C1 C21 C22 -112.8(2) . . . . ?
C2 C1 C21 C40 178.91(17) . . . . ?
C81 C1 C21 C40 -60.0(2) . . . . ?
C20 C1 C21 C40 58.3(2) . . . . ?
C40 C21 C22 C23 2.6(3) . . . . ?
C1 C21 C22 C23 173.17(19) . . . . ?
C40 C21 C22 C4 -164.45(19) . . . . ?
C1 C21 C22 C4 6.1(3) . . . . ?
C3 C4 C22 C21 -16.2(3) . . . . ?
C90 C4 C22 C21 -134.2(2) . . . . ?
C5 C4 C22 C21 108.2(2) . . . . ?
C3 C4 C22 C23 176.41(18) . . . . ?
C90 C4 C22 C23 58.4(2) . . . . ?
C5 C4 C22 C23 -59.2(2) . . . . ?
C21 C22 C23 C42 18.4(3) . . . . ?
C4 C22 C23 C42 -173.82(18) . . . . ?
C21 C22 C23 C24 -135.9(2) . . . . ?
C4 C22 C23 C24 31.9(3) . . . . ?
C42 C23 C24 C45 6.2(3) . . . . ?
C22 C23 C24 C45 160.24(19) . . . . ?
C42 C23 C24 C25 -143.3(2) . . . . ?
C22 C23 C24 C25 10.7(3) . . . . ?
C6 C5 C25 C26 2.5(3) . . . . ?
C4 C5 C25 C26 -170.57(18) . . . . ?
C6 C5 C25 C24 162.85(19) . . . . ?
C4 C5 C25 C24 -10.3(3) . . . . ?
C45 C24 C25 C26 -10.0(3) . . . . ?
C23 C24 C25 C26 139.0(2) . . . . ?
C45 C24 C25 C5 -170.70(19) . . . . ?
C23 C24 C25 C5 -21.7(3) . . . . ?
C5 C25 C26 C11 15.7(3) . . . . ?
C24 C25 C26 C11 -145.8(2) . . . . ?
C5 C25 C26 C27 170.51(19) . . . . ?
C24 C25 C26 C27 9.0(3) . . . . ?
C10 C11 C26 C25 -21.3(3) . . . . ?
C12 C11 C26 C25 145.8(2) . . . . ?
C10 C11 C26 C27 -179.05(18) . . . . ?
C12 C11 C26 C27 -11.9(2) . . . . ?
C25 C26 C27 C46 -2.0(3) . . . . ?
C11 C26 C27 C46 155.8(2) . . . . ?
C25 C26 C27 C28 -149.9(2) . . . . ?
C11 C26 C27 C28 7.9(2) . . . . ?
C46 C27 C28 C29 -0.2(3) . . . . ?
C26 C27 C28 C29 146.9(2) . . . . ?
C46 C27 C28 C12 -147.5(2) . . . . ?
C26 C27 C28 C12 -0.4(2) . . . . ?
C13 C12 C28 C29 -2.6(3) . . . . ?
C11 C12 C28 C29 -151.8(2) . . . . ?
C13 C12 C28 C27 142.6(2) . . . . ?
C11 C12 C28 C27 -6.7(2) . . . . ?
C27 C28 C29 C30 -137.7(2) . . . . ?
C12 C28 C29 C30 4.4(3) . . . . ?
C27 C28 C29 C48 -1.1(3) . . . . ?
C12 C28 C29 C48 141.1(2) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C48 C29 C30 C31 -142.4(2) . . . . ?
C28 C29 C30 C50 140.8(2) . . . . ?
C48 C29 C30 C50 -0.6(2) . . . . ?
C29 C30 C31 C32 139.0(2) . . . . ?
C50 C30 C31 C32 1.8(3) . . . . ?
C29 C30 C31 C13 -4.0(3) . . . . ?
C50 C30 C31 C13 -141.2(2) . . . . ?
C12 C13 C31 C30 5.7(3) . . . . ?
C14 C13 C31 C30 163.0(2) . . . . ?
C12 C13 C31 C32 -140.7(2) . . . . ?
C14 C13 C31 C32 16.6(2) . . . . ?
C16 C15 C32 C33 -4.3(3) . . . . ?
C14 C15 C32 C33 -160.2(2) . . . . ?
C16 C15 C32 C31 143.8(2) . . . . ?
C14 C15 C32 C31 -12.1(2) . . . . ?
C30 C31 C32 C33 -2.4(3) . . . . ?
C13 C31 C32 C33 145.7(2) . . . . ?
C30 C31 C32 C15 -151.1(2) . . . . ?
C13 C31 C32 C15 -2.9(2) . . . . ?
C15 C32 C33 C34 9.3(3) . . . . ?
C31 C32 C33 C34 -135.4(2) . . . . ?
C15 C32 C33 C51 146.5(2) . . . . ?
C31 C32 C33 C51 1.8(3) . . . . ?
C32 C33 C34 C35 -1.5(3) . . . . ?
C51 C33 C34 C35 -143.3(2) . . . . ?
C32 C33 C34 C53 143.9(2) . . . . ?
C51 C33 C34 C53 2.1(2) . . . . ?
C33 C34 C35 C16 -10.9(3) . . . . ?
C53 C34 C35 C16 -151.2(2) . . . . ?
C33 C34 C35 C36 140.9(2) . . . . ?
C53 C34 C35 C36 0.6(3) . . . . ?
C15 C16 C35 C34 15.9(3) . . . . ?
C17 C16 C35 C34 -175.66(19) . . . . ?
C15 C16 C35 C36 -136.5(2) . . . . ?
C17 C16 C35 C36 32.0(3) . . . . ?
C19 C18 C36 C37 -17.5(3) . . . . ?
N4 C18 C36 C37 175.28(18) . . . . ?
C19 C18 C36 C35 137.3(2) . . . . ?
N4 C18 C36 C35 -29.9(3) . . . . ?
C34 C35 C36 C37 -2.6(3) . . . . ?
C16 C35 C36 C37 149.9(2) . . . . ?
C34 C35 C36 C18 -157.1(2) . . . . ?
C16 C35 C36 C18 -4.6(3) . . . . ?
C18 C36 C37 C38 15.0(3) . . . . ?
C35 C36 C37 C38 -139.9(2) . . . . ?
C18 C36 C37 C54 158.9(2) . . . . ?
C35 C36 C37 C54 3.9(3) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C54 C37 C38 C39 -148.0(2) . . . . ?
C36 C37 C38 C56 146.9(2) . . . . ?
C54 C37 C38 C56 -1.5(2) . . . . ?
C37 C38 C39 C19 -13.8(3) . . . . ?
C56 C38 C39 C19 -155.1(2) . . . . ?
C37 C38 C39 C40 140.0(2) . . . . ?
C56 C38 C39 C40 -1.3(3) . . . . ?
C18 C19 C39 C38 11.3(3) . . . . ?
C20 C19 C39 C38 174.09(19) . . . . ?
C18 C19 C39 C40 -142.0(2) . . . . ?
C20 C19 C39 C40 20.7(3) . . . . ?
C22 C21 C40 C41 -21.6(3) . . . . ?
C1 C21 C40 C41 167.02(18) . . . . ?
C22 C21 C40 C39 133.6(2) . . . . ?
C1 C21 C40 C39 -37.8(3) . . . . ?
C38 C39 C40 C41 -3.2(3) . . . . ?
C19 C39 C40 C41 150.6(2) . . . . ?
C38 C39 C40 C21 -157.90(19) . . . . ?
C19 C39 C40 C21 -4.1(3) . . . . ?
C21 C40 C41 C57 160.47(19) . . . . ?
C39 C40 C41 C57 5.6(3) . . . . ?
C21 C40 C41 C42 19.3(3) . . . . ?
C39 C40 C41 C42 -135.6(2) . . . . ?
C22 C23 C42 C43 -159.7(2) . . . . ?
C24 C23 C42 C43 -5.6(3) . . . . ?
C22 C23 C42 C41 -20.2(3) . . . . ?
C24 C23 C42 C41 133.8(2) . . . . ?
C40 C41 C42 C23 1.3(3) . . . . ?
C57 C41 C42 C23 -145.0(2) . . . . ?
C40 C41 C42 C43 146.1(2) . . . . ?
C57 C41 C42 C43 -0.2(2) . . . . ?
C23 C42 C43 C44 1.0(3) . . . . ?
C41 C42 C43 C44 -142.5(2) . . . . ?
C23 C42 C43 C58 144.6(2) . . . . ?
C41 C42 C43 C58 1.1(2) . . . . ?
C42 C43 C44 C45 2.9(3) . . . . ?
C58 C43 C44 C45 -136.4(2) . . . . ?
C42 C43 C44 C61 140.6(2) . . . . ?
C58 C43 C44 C61 1.3(3) . . . . ?
C23 C24 C45 C44 -2.5(3) . . . . ?
C25 C24 C45 C44 145.6(2) . . . . ?
C23 C24 C45 C46 -143.6(2) . . . . ?
C25 C24 C45 C46 4.5(3) . . . . ?
C43 C44 C45 C24 -2.1(3) . . . . ?
C61 C44 C45 C24 -143.9(2) . . . . ?
C43 C44 C45 C46 143.9(2) . . . . ?
C61 C44 C45 C46 2.1(2) . . . . ?
C26 C27 C46 C47 -142.5(2) . . . . ?
C28 C27 C46 C47 0.7(3) . . . . ?
C26 C27 C46 C45 -4.1(3) . . . . ?
C28 C27 C46 C45 139.2(2) . . . . ?
C24 C45 C46 C27 2.7(3) . . . . ?
C44 C45 C46 C27 -143.7(2) . . . . ?
C24 C45 C46 C47 145.0(2) . . . . ?
C44 C45 C46 C47 -1.3(2) . . . . ?
C27 C46 C47 C48 0.1(3) . . . . ?
C45 C46 C47 C48 -141.8(2) . . . . ?
C27 C46 C47 C61 141.9(2) . . . . ?
C45 C46 C47 C61 0.1(2) . . . . ?
C61 C47 C48 C49 0.0(3) . . . . ?
C46 C47 C48 C49 136.7(2) . . . . ?
C61 C47 C48 C29 -138.0(2) . . . . ?
C46 C47 C48 C29 -1.3(3) . . . . ?
C28 C29 C48 C47 1.9(3) . . . . ?
C30 C29 C48 C47 142.4(2) . . . . ?
C28 C29 C48 C49 -140.3(2) . . . . ?
C30 C29 C48 C49 0.3(2) . . . . ?
C47 C48 C49 C62 -0.2(3) . . . . ?
C29 C48 C49 C62 142.5(2) . . . . ?
C47 C48 C49 C50 -142.6(2) . . . . ?
C29 C48 C49 C50 0.1(2) . . . . ?
C62 C49 C50 C51 -0.7(3) . . . . ?
C48 C49 C50 C51 141.8(2) . . . . ?
C62 C49 C50 C30 -142.9(2) . . . . ?
C48 C49 C50 C30 -0.5(2) . . . . ?
C31 C30 C50 C51 -0.5(3) . . . . ?
C29 C30 C50 C51 -141.4(2) . . . . ?
C31 C30 C50 C49 141.6(2) . . . . ?
C29 C30 C50 C49 0.6(2) . . . . ?
C49 C50 C51 C52 0.2(3) . . . . ?
C30 C50 C51 C52 137.7(2) . . . . ?
C49 C50 C51 C33 -137.7(2) . . . . ?
C30 C50 C51 C33 -0.1(3) . . . . ?
C32 C33 C51 C50 -0.5(3) . . . . ?
C34 C33 C51 C50 140.3(2) . . . . ?
C32 C33 C51 C52 -143.0(2) . . . . ?
C34 C33 C51 C52 -2.2(2) . . . . ?
C50 C51 C52 C63 0.4(3) . . . . ?
C33 C51 C52 C63 142.4(2) . . . . ?
C50 C51 C52 C53 -140.6(2) . . . . ?
C33 C51 C52 C53 1.4(2) . . . . ?
C35 C34 C53 C54 0.1(3) . . . . ?
C33 C34 C53 C54 -144.5(2) . . . . ?
C35 C34 C53 C52 143.4(2) . . . . ?
C33 C34 C53 C52 -1.3(2) . . . . ?
C63 C52 C53 C54 1.4(3) . . . . ?
C51 C52 C53 C54 142.9(2) . . . . ?
C63 C52 C53 C34 -141.5(2) . . . . ?
C51 C52 C53 C34 -0.1(2) . . . . ?
C34 C53 C54 C55 139.4(2) . . . . ?
C52 C53 C54 C55 0.3(3) . . . . ?
C34 C53 C54 C37 1.1(3) . . . . ?
C52 C53 C54 C37 -137.9(2) . . . . ?
C36 C37 C54 C53 -3.3(3) . . . . ?
C38 C37 C54 C53 144.5(2) . . . . ?
C36 C37 C54 C55 -145.9(2) . . . . ?
C38 C37 C54 C55 1.8(2) . . . . ?
C53 C54 C55 C64 -1.5(3) . . . . ?
C37 C54 C55 C64 140.7(2) . . . . ?
C53 C54 C55 C56 -143.6(2) . . . . ?
C37 C54 C55 C56 -1.5(2) . . . . ?
C39 C38 C56 C57 3.6(3) . . . . ?
C37 C38 C56 C57 -141.8(2) . . . . ?
C39 C38 C56 C55 146.0(2) . . . . ?
C37 C38 C56 C55 0.6(2) . . . . ?
C64 C55 C56 C57 0.8(3) . . . . ?
C54 C55 C56 C57 142.9(2) . . . . ?
C64 C55 C56 C38 -141.5(2) . . . . ?
C54 C55 C56 C38 0.5(2) . . . . ?
C38 C56 C57 C41 -1.4(3) . . . . ?
C55 C56 C57 C41 -139.8(2) . . . . ?
C38 C56 C57 C58 136.6(2) . . . . ?
C55 C56 C57 C58 -1.9(3) . . . . ?
C40 C41 C57 C56 -3.2(3) . . . . ?
C42 C41 C57 C56 141.7(2) . . . . ?
C40 C41 C57 C58 -145.7(2) . . . . ?
C42 C41 C57 C58 -0.8(2) . . . . ?
C44 C43 C58 C59 0.1(3) . . . . ?
C42 C43 C58 C59 -142.8(2) . . . . ?
C44 C43 C58 C57 141.4(2) . . . . ?
C42 C43 C58 C57 -1.5(2) . . . . ?
C56 C57 C58 C59 1.4(3) . . . . ?
C41 C57 C58 C59 143.0(2) . . . . ?
C56 C57 C58 C43 -140.2(2) . . . . ?
C41 C57 C58 C43 1.4(2) . . . . ?
C43 C58 C59 C64 136.6(2) . . . . ?
C57 C58 C59 C64 0.2(3) . . . . ?
C43 C58 C59 C60 -1.3(3) . . . . ?
C57 C58 C59 C60 -137.7(2) . . . . ?
C58 C59 C60 C61 1.1(3) . . . . ?
C64 C59 C60 C61 -141.2(2) . . . . ?
C58 C59 C60 C62 143.2(2) . . . . ?
C64 C59 C60 C62 0.8(2) . . . . ?
C62 C60 C61 C47 0.6(3) . . . . ?
C59 C60 C61 C47 138.1(2) . . . . ?
C62 C60 C61 C44 -137.2(2) . . . . ?
C59 C60 C61 C44 0.3(3) . . . . ?
C48 C47 C61 C60 -0.2(3) . . . . ?
C46 C47 C61 C60 -141.2(2) . . . . ?
C48 C47 C61 C44 142.2(2) . . . . ?
C46 C47 C61 C44 1.2(2) . . . . ?
C43 C44 C61 C60 -1.5(3) . . . . ?
C45 C44 C61 C60 140.2(2) . . . . ?
C43 C44 C61 C47 -143.8(2) . . . . ?
C45 C44 C61 C47 -2.1(2) . . . . ?
C48 C49 C62 C63 -137.2(2) . . . . ?
C50 C49 C62 C63 0.6(3) . . . . ?
C48 C49 C62 C60 0.6(3) . . . . ?
C50 C49 C62 C60 138.4(2) . . . . ?
C61 C60 C62 C49 -0.8(3) . . . . ?
C59 C60 C62 C49 -142.9(2) . . . . ?
C61 C60 C62 C63 141.5(2) . . . . ?
C59 C60 C62 C63 -0.6(2) . . . . ?
C51 C52 C63 C64 -138.4(2) . . . . ?
C53 C52 C63 C64 -2.0(3) . . . . ?
C51 C52 C63 C62 -0.5(3) . . . . ?
C53 C52 C63 C62 135.9(2) . . . . ?
C49 C62 C63 C52 0.0(3) . . . . ?
C60 C62 C63 C52 -142.2(2) . . . . ?
C49 C62 C63 C64 142.5(2) . . . . ?
C60 C62 C63 C64 0.2(2) . . . . ?
C54 C55 C64 C59 -136.3(2) . . . . ?
C56 C55 C64 C59 0.7(3) . . . . ?
C54 C55 C64 C63 0.9(3) . . . . ?
C56 C55 C64 C63 137.9(2) . . . . ?
C58 C59 C64 C55 -1.2(3) . . . . ?
C60 C59 C64 C55 140.9(2) . . . . ?
C58 C59 C64 C63 -142.8(2) . . . . ?
C60 C59 C64 C63 -0.7(2) . . . . ?
C52 C63 C64 C55 0.9(3) . . . . ?
C62 C63 C64 C55 -141.3(2) . . . . ?
C52 C63 C64 C59 142.5(2) . . . . ?
C62 C63 C64 C59 0.3(2) . . . . ?
C8 N1 C65 C66 176.9(2) . . . . ?
C8 N1 C65 C70 1.5(3) . . . . ?
N1 C65 C66 C67 -171.8(2) . . . . ?
C70 C65 C66 C67 3.8(4) . . . . ?
C65 C66 C67 C68 -1.2(4) . . . . ?
C65 C66 C67 C71 175.6(3) . . . . ?
C66 C67 C68 C69 -2.6(4) . . . . ?
C71 C67 C68 C69 -179.4(3) . . . . ?
C66 C67 C68 C72 175.1(2) . . . . ?
C71 C67 C68 C72 -1.7(4) . . . . ?
C67 C68 C69 C70 3.7(4) . . . . ?
C72 C68 C69 C70 -174.0(2) . . . . ?
C9 N2 C70 C69 -174.2(2) . . . . ?
C9 N2 C70 C65 1.7(3) . . . . ?
C68 C69 C70 N2 175.0(2) . . . . ?
C68 C69 C70 C65 -1.1(3) . . . . ?
N1 C65 C70 N2 -3.1(3) . . . . ?
C66 C65 C70 N2 -178.6(2) . . . . ?
N1 C65 C70 C69 172.8(2) . . . . ?
C66 C65 C70 C69 -2.7(3) . . . . ?
C17 N4 C73 C74 -172.4(2) . . . . ?
C18 N4 C73 C74 9.4(4) . . . . ?
C17 N4 C73 C78 3.1(2) . . . . ?
C18 N4 C73 C78 -175.1(2) . . . . ?
N4 C73 C74 C75 175.2(2) . . . . ?
C78 C73 C74 C75 0.4(3) . . . . ?
C73 C74 C75 C76 3.0(3) . . . . ?
C73 C74 C75 C79 -176.3(2) . . . . ?
C74 C75 C76 C77 -3.7(4) . . . . ?
C79 C75 C76 C77 175.7(2) . . . . ?
C74 C75 C76 C80 175.4(2) . . . . ?
C79 C75 C76 C80 -5.3(4) . . . . ?
C75 C76 C77 C78 0.8(4) . . . . ?
C80 C76 C77 C78 -178.2(2) . . . . ?
C17 N3 C78 C73 -0.8(3) . . . . ?
C17 N3 C78 C77 176.6(2) . . . . ?
C74 C73 C78 N3 174.5(2) . . . . ?
N4 C73 C78 N3 -1.5(3) . . . . ?
C74 C73 C78 C77 -3.2(3) . . . . ?
N4 C73 C78 C77 -179.2(2) . . . . ?
C76 C77 C78 N3 -174.7(2) . . . . ?
C76 C77 C78 C73 2.5(4) . . . . ?
C85 N5 C81 C82 0.5(3) . . . . ?
C85 N5 C81 C1 -177.5(2) . . . . ?
C2 C1 C81 N5 -122.0(2) . . . . ?
C21 C1 C81 N5 116.4(2) . . . . ?
C20 C1 C81 N5 0.3(3) . . . . ?
C2 C1 C81 C82 59.9(3) . . . . ?
C21 C1 C81 C82 -61.8(3) . . . . ?
C20 C1 C81 C82 -177.86(19) . . . . ?
N5 C81 C82 C83 0.5(3) . . . . ?
C1 C81 C82 C83 178.5(2) . . . . ?
C81 C82 C83 C84 -1.0(4) . . . . ?
C82 C83 C84 C85 0.5(4) . . . . ?
C81 N5 C85 C84 -1.1(4) . . . . ?
C81 N5 C85 C86 176.1(2) . . . . ?
C83 C84 C85 N5 0.6(4) . . . . ?
C83 C84 C85 C86 -176.4(3) . . . . ?
N5 C85 C86 C89 -62.8(3) . . . . ?
C84 C85 C86 C89 114.3(3) . . . . ?
N5 C85 C86 C87 177.2(3) . . . . ?
C84 C85 C86 C87 -5.7(4) . . . . ?
N5 C85 C86 C88 56.7(3) . . . . ?
C84 C85 C86 C88 -126.2(3) . . . . ?
C94 N6 C90 C91 0.7(3) . . . . ?
C94 N6 C90 C4 176.45(19) . . . . ?
C3 C4 C90 N6 -88.4(2) . . . . ?
C22 C4 C90 N6 31.4(3) . . . . ?
C5 C4 C90 N6 144.66(19) . . . . ?
C3 C4 C90 C91 87.4(3) . . . . ?
C22 C4 C90 C91 -152.9(2) . . . . ?
C5 C4 C90 C91 -39.6(3) . . . . ?
N6 C90 C91 C92 -0.8(4) . . . . ?
C4 C90 C91 C92 -176.2(2) . . . . ?
C90 C91 C92 C93 0.6(4) . . . . ?
C91 C92 C93 C94 -0.4(4) . . . . ?
C90 N6 C94 C93 -0.5(3) . . . . ?
C90 N6 C94 C95 177.64(19) . . . . ?
C92 C93 C94 N6 0.3(4) . . . . ?
C92 C93 C94 C95 -177.6(2) . . . . ?
N6 C94 C95 C96 50.6(3) . . . . ?
C93 C94 C95 C96 -131.3(3) . . . . ?
N6 C94 C95 C97 170.8(2) . . . . ?
C93 C94 C95 C97 -11.1(3) . . . . ?
N6 C94 C95 C98 -69.6(3) . . . . ?
C93 C94 C95 C98 108.5(3) . . . . ?

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
C66 H66 O4 0.95 2.49 3.258(5) 138.5 . yes
C104 H110 O4 0.98 2.38 3.279(7) 151.7 . yes
C104 H111 N3 0.98 2.67 3.559(5) 151.3 3_656 yes

_refine_diff_density_max         1.068
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.053



