# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_HOF-5
_database_code_depnum_ccdc_archive 'CCDC 1052040'
_audit_update_record             
;
2017-08-06 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H84 N22 O7 S'
_chemical_formula_weight         1281.57

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  ' -C 2yc  '

loop_
_symmetry_equiv_pos_as_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                   21.6470(5)
_cell_length_b                   22.0832(5)
_cell_length_c                   14.1759(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.692(2)
_cell_angle_gamma                90.00
_cell_volume                     6769.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(16)
_cell_measurement_reflns_used    8403
_cell_measurement_theta_min      3.9570
_cell_measurement_theta_max      73.2010

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2728
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8438
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.00(16)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19963
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         63.00
_reflns_number_total             5477
_reflns_number_gt                4527
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

Alerts

(1) DIFMN02_ALERT_2_B The minimum difference density is < -0.1*ZMAX*1.00
 _refine_diff_density_min given = -1.611  Test value = -1.600
(2) PLAT084_ALERT_3_B High wR2 Value (i.e. > 0.25)  0.38 Report
(3) PLAT098_ALERT_2_B Large Reported Min. (Negative) Residual Density -1.61 eA-3 

Explaination: These three alerts are caused due to the seriously 
disordered solvent in the pores.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5477
_refine_ls_number_parameters     573
_refine_ls_number_restraints     1850
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.1243
_refine_ls_wR_factor_ref         0.3846
_refine_ls_wR_factor_gt          0.3612
_refine_ls_goodness_of_fit_ref   1.708
_refine_ls_restrained_S_all      1.696
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.65269(14) 0.90116(13) 0.5753(2) 0.0221(7) Uani 1 1 d U A 2
N2 N 0.65165(15) 0.92294(14) 0.7412(2) 0.0268(8) Uani 1 1 d U A 2
N3 N 0.56867(14) 0.86758(12) 0.6634(2) 0.0228(7) Uani 1 1 d U A 2
N4 N 0.73331(15) 0.95012(16) 0.6527(2) 0.0322(8) Uani 1 1 d U A 2
H4A H 0.7511 0.9655 0.7026 0.039 Uiso 1 1 calc R A 2
H4B H 0.7512 0.9515 0.5999 0.039 Uiso 1 1 calc R A 2
N5 N 0.56869(16) 0.88980(16) 0.8222(2) 0.0318(8) Uani 1 1 d U A 2
H5A H 0.5853 0.9054 0.8728 0.038 Uiso 1 1 calc R A 2
H5B H 0.5337 0.8715 0.8239 0.038 Uiso 1 1 calc R A 2
N6 N 0.70241(14) 0.55037(12) 0.5291(2) 0.0215(7) Uani 1 1 d U B 2
N7 N 0.70329(15) 0.49638(13) 0.6754(2) 0.0273(8) Uani 1 1 d U B 2
N8 N 0.60857(15) 0.53404(14) 0.6048(2) 0.0261(7) Uani 1 1 d U B 2
N9 N 0.79261(15) 0.51158(15) 0.5985(2) 0.0316(8) Uani 1 1 d U B 2
H9A H 0.8122 0.4922 0.6432 0.038 Uiso 1 1 calc R B 2
H9B H 0.8124 0.5258 0.5521 0.038 Uiso 1 1 calc R B 2
N10 N 0.61063(17) 0.48409(16) 0.7454(2) 0.0356(9) Uani 1 1 d U B 2
H10A H 0.6298 0.4653 0.7912 0.043 Uiso 1 1 calc R B 2
H10B H 0.5713 0.4892 0.7459 0.043 Uiso 1 1 calc R B 2
N11 N 0.9339(4) 0.4644(4) 0.3979(6) 0.082(3) Uani 0.50 1 d PDU C 1
N12 N 0.5000 0.6566(3) 0.7500 0.109(3) Uani 1 2 d SDU . .
O1 O 0.7413(6) 0.7953(6) 0.4008(11) 0.118(3) Uani 0.492(8) 1 d PDU D 1
O2 O 0.7551(7) 0.8283(7) 0.3079(14) 0.134(4) Uani 0.508(8) 1 d PDU D 2
O3 O 0.6358(7) 0.6165(6) -0.0497(11) 0.169(4) Uani 0.690(10) 1 d PDU E 1
O4 O 0.6484(14) 0.7224(11) -0.019(2) 0.153(4) Uani 0.310(10) 1 d PDU E 2
O5 O 0.9188(4) 0.4848(4) 0.5410(6) 0.081(3) Uani 0.50 1 d PDU F 1
O6 O 0.5000 0.5557(2) 0.7500 0.0681(16) Uani 1 2 d SDU . .
C1 C 0.67823(17) 0.92422(15) 0.6572(2) 0.0235(8) Uani 1 1 d U . .
C2 C 0.59723(17) 0.89402(15) 0.7407(2) 0.0231(8) Uani 1 1 d U . .
C3 C 0.59922(16) 0.87346(13) 0.5838(2) 0.0183(8) Uani 1 1 d U . .
C4 C 0.57064(16) 0.84461(13) 0.4966(2) 0.0186(8) Uani 1 1 d U A .
C5 C 0.52265(18) 0.80441(17) 0.5020(3) 0.0280(8) Uani 1 1 d U . .
H5 H 0.5058 0.7971 0.5600 0.034 Uiso 1 1 calc R A .
C6 C 0.49871(18) 0.77424(16) 0.4218(3) 0.0283(9) Uani 1 1 d U A .
H6 H 0.4663 0.7469 0.4269 0.034 Uiso 1 1 calc R . .
C7 C 0.52326(16) 0.78497(13) 0.3341(2) 0.0182(8) Uani 1 1 d U . .
C8 C 0.5707(2) 0.82702(17) 0.3289(3) 0.0311(9) Uani 1 1 d U A .
H8 H 0.5867 0.8358 0.2707 0.037 Uiso 1 1 calc R . .
C9 C 0.5946(2) 0.85614(17) 0.4094(3) 0.0321(9) Uani 1 1 d U . .
H9 H 0.6270 0.8835 0.4048 0.039 Uiso 1 1 calc R A .
C10 C 0.73181(17) 0.51963(14) 0.6010(3) 0.0234(8) Uani 1 1 d U . .
C11 C 0.64194(18) 0.50524(16) 0.6737(3) 0.0260(8) Uani 1 1 d U . .
C12 C 0.64183(16) 0.55532(14) 0.5361(2) 0.0206(8) Uani 1 1 d U . .
C13 C 0.60566(16) 0.58835(14) 0.4603(2) 0.0191(7) Uani 1 1 d U B .
C14 C 0.54374(17) 0.57549(14) 0.4415(3) 0.0229(8) Uani 1 1 d U . .
H14 H 0.5249 0.5454 0.4758 0.027 Uiso 1 1 calc R B .
C15 C 0.50930(16) 0.60685(14) 0.3721(2) 0.0211(8) Uani 1 1 d U B .
H15 H 0.4682 0.5966 0.3586 0.025 Uiso 1 1 calc R . .
C16 C 0.53645(16) 0.65371(13) 0.3228(2) 0.0184(8) Uani 1 1 d U . .
C17 C 0.59923(16) 0.66649(13) 0.3405(2) 0.0187(8) Uani 1 1 d U B .
H17 H 0.6179 0.6970 0.3067 0.022 Uiso 1 1 calc R . .
C18 C 0.63400(16) 0.63391(13) 0.4084(2) 0.0190(7) Uani 1 1 d U . .
H18 H 0.6758 0.6423 0.4193 0.023 Uiso 1 1 calc R B .
C19 C 0.5000 0.7501(2) 0.2500 0.0176(10) Uani 1 2 d SU . .
C20 C 0.5000 0.6891(2) 0.2500 0.0181(10) Uani 1 2 d SU . .
C21 C 0.7914(9) 0.7527(8) 0.4092(13) 0.119(4) Uani 0.492(8) 1 d PDU D 1
H21A H 0.7811 0.7188 0.4491 0.142 Uiso 0.492(8) 1 calc PR D 1
H21B H 0.8288 0.7719 0.4353 0.142 Uiso 0.492(8) 1 calc PR D 1
C22 C 0.7993(13) 0.7323(9) 0.3080(13) 0.125(4) Uani 0.492(8) 1 d PDU D 1
H22A H 0.7771 0.6948 0.2955 0.150 Uiso 0.492(8) 1 calc PR D 1
H22B H 0.8427 0.7257 0.2970 0.150 Uiso 0.492(8) 1 calc PR D 1
C23 C 0.7733(11) 0.7827(8) 0.2442(12) 0.125(4) Uani 0.492(8) 1 d PDU D 1
H23A H 0.7502 0.7661 0.1899 0.149 Uiso 0.492(8) 1 calc PR D 1
H23B H 0.8062 0.8082 0.2224 0.149 Uiso 0.492(8) 1 calc PR D 1
C24 C 0.7306(10) 0.8186(10) 0.3073(12) 0.113(4) Uani 0.492(8) 1 d PDU D 1
H24A H 0.7403 0.8614 0.3054 0.136 Uiso 0.492(8) 1 calc PR D 1
H24B H 0.6877 0.8130 0.2863 0.136 Uiso 0.492(8) 1 calc PR D 1
C25 C 0.7196(7) 0.7792(7) 0.2651(17) 0.113(3) Uani 0.508(8) 1 d PDU D 2
H25A H 0.7104 0.7861 0.1983 0.136 Uiso 0.508(8) 1 calc PR D 2
H25B H 0.6814 0.7724 0.2966 0.136 Uiso 0.508(8) 1 calc PR D 2
C26 C 0.7650(8) 0.7271(6) 0.282(2) 0.126(3) Uani 0.508(8) 1 d PDU D 2
H26A H 0.7587 0.6960 0.2336 0.151 Uiso 0.508(8) 1 calc PR D 2
H26B H 0.7605 0.7090 0.3433 0.151 Uiso 0.508(8) 1 calc PR D 2
C27 C 0.8285(7) 0.7568(8) 0.275(2) 0.123(4) Uani 0.508(8) 1 d PDU D 2
H27A H 0.8405 0.7586 0.2101 0.147 Uiso 0.508(8) 1 calc PR D 2
H27B H 0.8598 0.7345 0.3121 0.147 Uiso 0.508(8) 1 calc PR D 2
C28 C 0.8202(7) 0.8205(7) 0.3154(18) 0.123(4) Uani 0.508(8) 1 d PDU D 2
H28A H 0.8357 0.8229 0.3806 0.148 Uiso 0.508(8) 1 calc PR D 2
H28B H 0.8411 0.8506 0.2785 0.148 Uiso 0.508(8) 1 calc PR D 2
C29 C 0.7020(7) 0.6151(8) -0.0418(13) 0.147(4) Uani 0.690(10) 1 d PDU E 1
H29A H 0.7188 0.6345 -0.0963 0.177 Uiso 0.690(10) 1 calc PR E 1
H29B H 0.7162 0.5734 -0.0397 0.177 Uiso 0.690(10) 1 calc PR E 1
C30 C 0.7244(6) 0.6481(8) 0.0485(13) 0.144(4) Uani 0.690(10) 1 d PDU E 1
H30A H 0.7506 0.6823 0.0344 0.173 Uiso 0.690(10) 1 calc PR E 1
H30B H 0.7468 0.6211 0.0918 0.173 Uiso 0.690(10) 1 calc PR E 1
C31 C 0.6625(7) 0.6693(9) 0.0892(11) 0.144(4) Uani 0.690(10) 1 d PDU E 1
H31A H 0.6475 0.6404 0.1342 0.173 Uiso 0.690(10) 1 calc PR E 1
H31B H 0.6666 0.7087 0.1190 0.173 Uiso 0.690(10) 1 calc PR E 1
C32 C 0.6202(8) 0.6720(7) -0.0007(13) 0.136(4) Uani 0.690(10) 1 d PDU E 1
H32A H 0.5769 0.6724 0.0144 0.163 Uiso 0.690(10) 1 calc PR E 1
H32B H 0.6289 0.7074 -0.0382 0.163 Uiso 0.690(10) 1 calc PR E 1
C33 C 0.672(2) 0.7172(13) 0.077(2) 0.144(4) Uani 0.310(10) 1 d PDU E 2
H33A H 0.6422 0.7343 0.1193 0.173 Uiso 0.310(10) 1 calc PR E 2
H33B H 0.7103 0.7391 0.0858 0.173 Uiso 0.310(10) 1 calc PR E 2
C34 C 0.682(2) 0.6497(15) 0.099(3) 0.142(4) Uani 0.310(10) 1 d PDU E 2
H34A H 0.7252 0.6388 0.1038 0.170 Uiso 0.310(10) 1 d PR E 2
H34B H 0.6629 0.6388 0.1575 0.170 Uiso 0.310(10) 1 d PR E 2
C35 C 0.651(2) 0.6170(10) 0.014(3) 0.149(5) Uani 0.310(10) 1 d PDU E 2
H35A H 0.6209 0.5876 0.0346 0.179 Uiso 0.310(10) 1 d PR E 2
H35B H 0.6802 0.5966 -0.0247 0.179 Uiso 0.310(10) 1 d PR E 2
C36 C 0.6156(19) 0.6676(14) -0.040(3) 0.148(5) Uani 0.310(10) 1 d PDU E 2
H36A H 0.6139 0.6595 -0.1077 0.177 Uiso 0.310(10) 1 d PR E 2
H36B H 0.5738 0.6730 -0.0202 0.177 Uiso 0.310(10) 1 d PR E 2
C37 C 0.9566(5) 0.4920(4) 0.4781(7) 0.084(3) Uani 0.50 1 d PDU . 1
H37 H 0.9941 0.5124 0.4849 0.100 Uiso 0.50 1 d PR . 1
C38 C 0.8750(3) 0.4405(4) 0.4252(6) 0.0264(16) Uani 0.50 1 d PDU C 1
H38A H 0.8808 0.4163 0.4811 0.040 Uiso 0.50 1 d PR C 1
H38B H 0.8558 0.4165 0.3755 0.040 Uiso 0.50 1 d PR C 1
H38C H 0.8491 0.4745 0.4380 0.040 Uiso 0.50 1 d PR C 1
C39 C 0.9633(8) 0.4628(7) 0.3091(9) 0.088(4) Uani 0.50 1 d PDU C 1
H39A H 0.9651 0.5030 0.2836 0.132 Uiso 0.50 1 calc PR C 1
H39B H 0.9400 0.4372 0.2657 0.132 Uiso 0.50 1 calc PR C 1
H39C H 1.0045 0.4470 0.3185 0.132 Uiso 0.50 1 calc PR C 1
C40 C 0.4926(4) 0.6043(3) 0.7889(8) 0.091(4) Uani 0.50 1 d PDU . .
H40A H 0.4802 0.6037 0.8530 0.109 Uiso 0.50 1 d PR . .
C41 C 0.5203(8) 0.6594(7) 0.6510(7) 0.089(3) Uani 0.50 1 d PDU . .
H41A H 0.5253 0.6190 0.6276 0.133 Uiso 0.50 1 d PR . .
H41B H 0.4896 0.6802 0.6121 0.133 Uiso 0.50 1 d PR . .
H41C H 0.5589 0.6806 0.6493 0.133 Uiso 0.50 1 d PR . .
C42 C 0.4914(8) 0.7157(5) 0.7904(12) 0.114(4) Uani 0.50 1 d PDU . .
H42A H 0.4785 0.7117 0.8540 0.171 Uiso 0.50 1 d PR . .
H42B H 0.5297 0.7377 0.7905 0.171 Uiso 0.50 1 d PR . .
H42C H 0.4603 0.7372 0.7533 0.171 Uiso 0.50 1 d PR . .
S1 S 0.8807(6) 0.4689(5) 0.4104(7) 0.138(3) Uani 0.25 1 d PDU G 2
S2 S 0.8976(4) 0.4077(4) 0.4135(5) 0.095(2) Uani 0.25 1 d PDU G 2
O7 O 0.8986(5) 0.4474(5) 0.5021(5) 0.081(3) Uani 0.50 1 d PDU G 2
C43 C 0.8286(6) 0.4195(8) 0.3484(12) 0.118(4) Uani 0.50 1 d PDU G 2
H43A H 0.8007 0.4437 0.3832 0.177 Uiso 0.25 1 d PR G 2
H43B H 0.8106 0.3803 0.3367 0.177 Uiso 0.25 1 d PR G 2
H43C H 0.8359 0.4388 0.2893 0.177 Uiso 0.25 1 d PR G 2
H43D H 0.7887 0.4205 0.3754 0.177 Uiso 0.25 1 d PR G 2
H43E H 0.8243 0.4307 0.2830 0.177 Uiso 0.25 1 d PR G 2
H43F H 0.8454 0.3793 0.3538 0.177 Uiso 0.25 1 d PR G 2
C44 C 0.9448(7) 0.4522(8) 0.3431(12) 0.099(4) Uani 0.50 1 d PDU G 2
H44A H 0.9206 0.4853 0.3179 0.149 Uiso 0.25 1 d PR G 2
H44B H 0.9596 0.4284 0.2922 0.149 Uiso 0.25 1 d PR G 2
H44C H 0.9794 0.4677 0.3806 0.149 Uiso 0.25 1 d PR G 2
H44D H 0.9786 0.4770 0.3663 0.149 Uiso 0.25 1 d PR G 2
H44E H 0.9562 0.4103 0.3488 0.149 Uiso 0.25 1 d PR G 2
H44F H 0.9352 0.4617 0.2780 0.149 Uiso 0.25 1 d PR G 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





N1 C3 1.319(5) . ?
N1 C1 1.360(4) . ?
N2 C2 1.340(5) . ?
N2 C1 1.348(5) . ?
N3 C3 1.340(5) . ?
N3 C2 1.364(4) . ?
N4 C1 1.327(5) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 C2 1.338(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C12 1.324(5) . ?
N6 C10 1.358(4) . ?
N7 C11 1.341(5) . ?
N7 C10 1.349(5) . ?
N8 C12 1.324(5) . ?
N8 C11 1.347(5) . ?
N9 C10 1.330(5) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N10 C11 1.333(5) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N11 C37 1.361(9) . ?
N11 C39 1.438(8) . ?
N11 C38 1.448(8) . ?
N12 C40 1.293(8) 2_656 ?
N12 C40 1.293(8) . ?
N12 C42 1.441(8) . ?
N12 C42 1.441(8) 2_656 ?
N12 C41 1.492(8) . ?
N12 C41 1.492(8) 2_656 ?
O1 C24 1.430(10) . ?
O1 C21 1.437(10) . ?
O2 C28 1.418(10) . ?
O2 C25 1.447(10) . ?
O3 C29 1.432(9) . ?
O3 C32 1.456(9) . ?
O4 C36 1.428(10) . ?
O4 C33 1.432(10) . ?
O5 C37 1.249(9) . ?
O6 C40 1.220(8) . ?
O6 C40 1.220(8) 2_656 ?
C3 C4 1.499(4) . ?
C4 C5 1.371(5) . ?
C4 C9 1.386(5) . ?
C5 C6 1.396(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(5) . ?
C7 C19 1.487(4) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C12 C13 1.490(4) . ?
C13 C14 1.384(5) . ?
C13 C18 1.405(5) . ?
C14 C15 1.391(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.399(5) . ?
C16 C20 1.490(4) . ?
C17 C18 1.394(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.347(7) . ?
C19 C7 1.487(4) 2_655 ?
C20 C16 1.490(4) 2_655 ?
C21 C22 1.522(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.526(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.535(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.524(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.531(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.533(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.532(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H35B 0.6773 . ?
C30 C31 1.556(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H34A 0.8100 . ?
C31 C32 1.534(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H36B 1.0293 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.534(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.540(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C37 1.98(2) 5_766 ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C40 1.16(2) 2_656 ?
C40 C41 1.519(15) 2_656 ?
C40 H40A 0.9600 . ?
C41 C40 1.519(15) 2_656 ?
C41 C42 1.52(2) 2_656 ?
C41 H41A 0.9599 . ?
C41 H41B 0.9599 . ?
C41 H41C 0.9600 . ?
C42 C42 1.22(3) 2_656 ?
C42 C41 1.52(2) 2_656 ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
S1 O7 1.420(9) . ?
S1 C44 1.760(9) . ?
S1 C43 1.774(9) . ?
S1 H38A 1.5349 . ?
S1 H38B 1.3589 . ?
S1 H38C 0.8128 . ?
S1 H43A 1.8414 . ?
S1 H44A 1.6442 . ?
S2 O7 1.531(8) . ?
S2 C43 1.738(9) . ?
S2 C44 1.761(9) . ?
S2 H38A 1.0592 . ?
S2 H38B 1.0485 . ?
S2 H43F 1.5156 . ?
S2 H44E 1.6016 . ?
O7 H38A 0.8366 . ?
C43 H38B 0.6921 . ?
C43 H43A 0.9601 . ?
C43 H43B 0.9599 . ?
C43 H43C 0.9600 . ?
C43 H43D 0.9600 . ?
C43 H43E 0.9600 . ?
C43 H43F 0.9599 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9599 . ?
C44 H44C 0.9600 . ?
C44 H44D 0.9599 . ?
C44 H44E 0.9600 . ?
C44 H44F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C1 114.8(3) . . ?
C2 N2 C1 114.7(3) . . ?
C3 N3 C2 114.3(3) . . ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C12 N6 C10 114.6(3) . . ?
C11 N7 C10 114.8(3) . . ?
C12 N8 C11 114.2(3) . . ?
C10 N9 H9A 120.0 . . ?
C10 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C11 N10 H10A 120.0 . . ?
C11 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C37 N11 C39 125.8(10) . . ?
C37 N11 C38 103.1(7) . . ?
C39 N11 C38 131.0(10) . . ?
C37 N11 H44A 130.8 . . ?
C39 N11 H44A 46.0 . . ?
C38 N11 H44A 102.1 . . ?
C37 N11 H44C 81.7 . . ?
C39 N11 H44C 47.6 . . ?
C38 N11 H44C 162.5 . . ?
H44A N11 H44C 86.6 . . ?
C37 N11 H44D 86.4 . . ?
C39 N11 H44D 39.7 . . ?
C38 N11 H44D 170.0 . . ?
H44A N11 H44D 73.2 . . ?
H44C N11 H44D 14.7 . . ?
C37 N11 H44E 130.0 . . ?
C39 N11 H44E 53.0 . . ?
C38 N11 H44E 98.2 . . ?
H44A N11 H44E 86.5 . . ?
H44C N11 H44E 66.8 . . ?
H44D N11 H44E 72.8 . . ?
C40 N12 C40 53.4(10) 2_656 . ?
C40 N12 C42 178.2(9) 2_656 . ?
C40 N12 C42 128.2(8) . . ?
C40 N12 C42 128.2(8) 2_656 2_656 ?
C40 N12 C42 178.2(9) . 2_656 ?
C42 N12 C42 50.2(13) . 2_656 ?
C40 N12 C41 65.7(7) 2_656 . ?
C40 N12 C41 119.0(8) . . ?
C42 N12 C41 112.8(9) . . ?
C42 N12 C41 62.6(9) 2_656 . ?
C40 N12 C41 119.0(8) 2_656 2_656 ?
C40 N12 C41 65.7(7) . 2_656 ?
C42 N12 C41 62.6(9) . 2_656 ?
C42 N12 C41 112.8(9) 2_656 2_656 ?
C41 N12 C41 175.3(12) . 2_656 ?
C24 O1 C21 113.6(14) . . ?
C28 O2 C25 116.6(13) . . ?
C29 O3 C32 103.6(11) . . ?
C29 O3 H35A 101.1 . . ?
C32 O3 H35A 84.7 . . ?
C29 O3 H35B 27.2 . . ?
C32 O3 H35B 113.7 . . ?
H35A O3 H35B 77.1 . . ?
C29 O3 H36A 113.0 . . ?
C32 O3 H36A 67.0 . . ?
H35A O3 H36A 139.5 . . ?
H35B O3 H36A 140.0 . . ?
C36 O4 C33 106.6(18) . . ?
C40 O6 C40 56.8(10) . 2_656 ?
N4 C1 N2 118.2(3) . . ?
N4 C1 N1 116.8(3) . . ?
N2 C1 N1 124.9(3) . . ?
N5 C2 N2 118.0(3) . . ?
N5 C2 N3 117.0(3) . . ?
N2 C2 N3 125.0(3) . . ?
N1 C3 N3 126.3(3) . . ?
N1 C3 C4 116.9(3) . . ?
N3 C3 C4 116.9(3) . . ?
C5 C4 C9 119.0(3) . . ?
C5 C4 C3 120.9(3) . . ?
C9 C4 C3 120.0(3) . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 118.3(3) . . ?
C8 C7 C19 121.8(3) . . ?
C6 C7 C19 119.9(3) . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 120.4(3) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N9 C10 N7 117.4(3) . . ?
N9 C10 N6 118.4(3) . . ?
N7 C10 N6 124.2(3) . . ?
N10 C11 N7 118.3(3) . . ?
N10 C11 N8 116.4(3) . . ?
N7 C11 N8 125.4(3) . . ?
N6 C12 N8 126.9(3) . . ?
N6 C12 C13 118.4(3) . . ?
N8 C12 C13 114.7(3) . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 C12 120.7(3) . . ?
C18 C13 C12 120.0(3) . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 C20 121.0(3) . . ?
C17 C16 C20 119.8(3) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 C7 121.18(18) . . ?
C20 C19 C7 121.18(18) . 2_655 ?
C7 C19 C7 117.6(4) . 2_655 ?
C19 C20 C16 121.65(18) . 2_655 ?
C19 C20 C16 121.65(18) . . ?
C16 C20 C16 116.7(4) 2_655 . ?
O1 C21 C22 103.5(13) . . ?
O1 C21 H21A 111.1 . . ?
C22 C21 H21A 111.1 . . ?
O1 C21 H21B 111.1 . . ?
C22 C21 H21B 111.1 . . ?
H21A C21 H21B 109.0 . . ?
C21 C22 C23 106.7(10) . . ?
C21 C22 H22A 110.4 . . ?
C23 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C22 C23 C24 104.3(10) . . ?
C22 C23 H23A 110.9 . . ?
C24 C23 H23A 110.9 . . ?
C22 C23 H23B 110.9 . . ?
C24 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
O1 C24 C23 106.2(13) . . ?
O1 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
O1 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
O2 C25 C26 100.1(12) . . ?
O2 C25 H25A 111.8 . . ?
C26 C25 H25A 111.8 . . ?
O2 C25 H25B 111.8 . . ?
C26 C25 H25B 111.8 . . ?
H25A C25 H25B 109.5 . . ?
C25 C26 C27 104.0(10) . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
C27 C26 H26B 110.9 . . ?
H26A C26 H26B 109.0 . . ?
C26 C27 C28 104.5(11) . . ?
C26 C27 H27A 110.9 . . ?
C28 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
C28 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
O2 C28 C27 102.5(12) . . ?
O2 C28 H28A 111.3 . . ?
C27 C28 H28A 111.3 . . ?
O2 C28 H28B 111.3 . . ?
C27 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
O3 C29 C30 109.3(9) . . ?
O3 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
O3 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O3 C29 H35B 47.9 . . ?
C30 C29 H35B 100.8 . . ?
H29A C29 H35B 147.7 . . ?
H29B C29 H35B 69.2 . . ?
C29 C30 C31 102.0(8) . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
C31 C30 H30B 111.4 . . ?
H30A C30 H30B 109.2 . . ?
C29 C30 H34A 132.8 . . ?
C31 C30 H34A 72.3 . . ?
H30A C30 H34A 114.2 . . ?
H30B C30 H34A 40.9 . . ?
C32 C31 C30 101.2(9) . . ?
C32 C31 H31A 111.5 . . ?
C30 C31 H31A 111.5 . . ?
C32 C31 H31B 111.5 . . ?
C30 C31 H31B 111.5 . . ?
H31A C31 H31B 109.3 . . ?
C32 C31 H34A 128.6 . . ?
C30 C31 H34A 30.5 . . ?
H31A C31 H34A 86.7 . . ?
H31B C31 H34A 105.8 . . ?
C32 C31 H34B 133.3 . . ?
C30 C31 H34B 99.2 . . ?
H31A C31 H34B 22.1 . . ?
H31B C31 H34B 99.0 . . ?
H34A C31 H34B 70.3 . . ?
O3 C32 C31 102.7(10) . . ?
O3 C32 H32A 111.2 . . ?
C31 C32 H32A 111.2 . . ?
O3 C32 H32B 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
O3 C32 H36A 52.6 . . ?
C31 C32 H36A 146.2 . . ?
H32A C32 H36A 100.2 . . ?
H32B C32 H36A 67.4 . . ?
O3 C32 H36B 97.9 . . ?
C31 C32 H36B 139.5 . . ?
H32A C32 H36B 28.2 . . ?
H32B C32 H36B 92.7 . . ?
H36A C32 H36B 72.6 . . ?
O4 C33 C34 108.0(11) . . ?
O4 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O4 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C33 104.2(10) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 112.5 . . ?
C35 C34 H34B 111.7 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 109.0 . . ?
C34 C35 C36 103.8(11) . . ?
C34 C35 H35A 110.5 . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35B 112.9 . . ?
C36 C35 H35B 112.1 . . ?
H35A C35 H35B 109.0 . . ?
O4 C36 C35 106.2(12) . . ?
O4 C36 H36A 111.3 . . ?
C35 C36 H36A 110.6 . . ?
O4 C36 H36B 107.1 . . ?
C35 C36 H36B 112.8 . . ?
H36A C36 H36B 108.8 . . ?
O5 C37 N11 108.5(9) . . ?
O5 C37 C37 116.2(10) . 5_766 ?
N11 C37 C37 129.8(9) . 5_766 ?
O5 C37 H37 125.8 . . ?
N11 C37 H37 125.7 . . ?
C37 C37 H37 21.7 5_766 . ?
O5 C37 H44C 145.4 . . ?
N11 C37 H44C 40.0 . . ?
C37 C37 H44C 90.2 5_766 . ?
H37 C37 H44C 87.1 . . ?
N11 C38 H38A 110.1 . . ?
N11 C38 H38B 111.2 . . ?
H38A C38 H38B 109.5 . . ?
N11 C38 H38C 107.1 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N11 C39 H44A 57.4 . . ?
H39A C39 H44A 70.2 . . ?
H39B C39 H44A 85.2 . . ?
H39C C39 H44A 163.8 . . ?
N11 C39 H44B 104.2 . . ?
H39A C39 H44B 140.5 . . ?
H39B C39 H44B 37.6 . . ?
H39C C39 H44B 77.1 . . ?
H44A C39 H44B 113.9 . . ?
N11 C39 H44C 45.6 . . ?
H39A C39 H44C 104.3 . . ?
H39B C39 H44C 144.1 . . ?
H39C C39 H44C 69.1 . . ?
H44A C39 H44C 95.0 . . ?
H44B C39 H44C 114.0 . . ?
N11 C39 H44D 51.2 . . ?
H39A C39 H44D 89.7 . . ?
H39B C39 H44D 157.6 . . ?
H39C C39 H44D 72.9 . . ?
H44A C39 H44D 90.9 . . ?
H44B C39 H44D 128.2 . . ?
H44C C39 H44D 14.6 . . ?
N11 C39 H44E 65.0 . . ?
H39A C39 H44E 174.1 . . ?
H39B C39 H44E 71.6 . . ?
H39C C39 H44E 75.2 . . ?
H44A C39 H44E 104.2 . . ?
H44B C39 H44E 43.2 . . ?
H44C C39 H44E 73.6 . . ?
H44D C39 H44E 88.2 . . ?
N11 C39 H44F 97.9 . . ?
H39A C39 H44F 81.5 . . ?
H39B C39 H44F 36.9 . . ?
H39C C39 H44F 143.9 . . ?
H44A C39 H44F 52.1 . . ?
H44B C39 H44F 73.7 . . ?
H44C C39 H44F 143.2 . . ?
H44D C39 H44F 142.8 . . ?
H44E C39 H44F 96.8 . . ?
C40 C40 O6 61.6(5) 2_656 . ?
C40 C40 N12 63.3(5) 2_656 . ?
O6 C40 N12 124.9(9) . . ?
C40 C40 C41 126.8(6) 2_656 2_656 ?
O6 C40 C41 171.6(9) . 2_656 ?
N12 C40 C41 63.5(5) . 2_656 ?
C40 C40 H40A 179.1 2_656 . ?
O6 C40 H40A 117.5 . . ?
N12 C40 H40A 117.6 . . ?
C41 C40 H40A 54.1 2_656 . ?
N12 C41 C40 50.9(5) . 2_656 ?
N12 C41 C42 57.1(6) . 2_656 ?
C40 C41 C42 107.9(8) 2_656 2_656 ?
N12 C41 H41A 109.2 . . ?
C40 C41 H41A 58.4 2_656 . ?
C42 C41 H41A 166.3 2_656 . ?
N12 C41 H41B 109.4 . . ?
C40 C41 H41B 124.3 2_656 . ?
C42 C41 H41B 78.1 2_656 . ?
H41A C41 H41B 109.5 . . ?
N12 C41 H41C 109.7 . . ?
C40 C41 H41C 126.0 2_656 . ?
C42 C41 H41C 77.4 2_656 . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C42 N12 64.9(7) 2_656 . ?
C42 C42 C41 125.3(6) 2_656 2_656 ?
N12 C42 C41 60.4(6) . 2_656 ?
C42 C42 H42A 174.7 2_656 . ?
N12 C42 H42A 109.9 . . ?
C41 C42 H42A 49.5 2_656 . ?
C42 C42 H42B 72.5 2_656 . ?
N12 C42 H42B 109.3 . . ?
C41 C42 H42B 125.2 2_656 . ?
H42A C42 H42B 109.5 . . ?
C42 C42 H42C 73.9 2_656 . ?
N12 C42 H42C 109.3 . . ?
C41 C42 H42C 124.9 2_656 . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 S1 C44 103.7(9) . . ?
O7 S1 C43 112.8(9) . . ?
C44 S1 C43 95.9(8) . . ?
O7 S1 H38A 32.6 . . ?
C44 S1 H38A 102.7 . . ?
C43 S1 H38A 80.7 . . ?
O7 S1 H38B 97.8 . . ?
C44 S1 H38B 86.2 . . ?
C43 S1 H38B 20.6 . . ?
H38A S1 H38B 65.3 . . ?
O7 S1 H38C 79.1 . . ?
C44 S1 H38C 174.5 . . ?
C43 S1 H38C 78.6 . . ?
H38A S1 H38C 77.1 . . ?
H38B S1 H38C 88.7 . . ?
O7 S1 H43A 107.7 . . ?
C44 S1 H43A 125.5 . . ?
C43 S1 H43A 30.7 . . ?
H38A S1 H43A 83.1 . . ?
H38B S1 H43A 46.7 . . ?
H38C S1 H43A 49.0 . . ?
O7 S1 H44A 132.3 . . ?
C44 S1 H44A 32.5 . . ?
C43 S1 H44A 94.9 . . ?
H38A S1 H44A 134.8 . . ?
H38B S1 H44A 96.4 . . ?
H38C S1 H44A 146.6 . . ?
H43A S1 H44A 115.0 . . ?
O7 S2 C43 109.2(7) . . ?
O7 S2 C44 99.1(8) . . ?
C43 S2 C44 97.1(8) . . ?
O7 S2 H38A 31.5 . . ?
C43 S2 H38A 97.5 . . ?
C44 S2 H38A 130.3 . . ?
O7 S2 H38B 107.1 . . ?
C43 S2 H38B 2.3 . . ?
C44 S2 H38B 96.6 . . ?
H38A S2 H38B 96.1 . . ?
O7 S2 H43F 132.6 . . ?
C43 S2 H43F 33.4 . . ?
C44 S2 H43F 110.6 . . ?
H38A S2 H43F 107.5 . . ?
H38B S2 H43F 35.7 . . ?
O7 S2 H44E 117.9 . . ?
C43 S2 H44E 112.1 . . ?
C44 S2 H44E 32.7 . . ?
H38A S2 H44E 145.9 . . ?
H38B S2 H44E 112.8 . . ?
H43F S2 H44E 106.6 . . ?
S1 O7 S2 56.5(6) . . ?
S1 O7 H38A 81.2 . . ?
S2 O7 H38A 41.4 . . ?
S2 C43 S1 47.0(5) . . ?
S2 C43 H38B 3.5 . . ?
S1 C43 H38B 43.6 . . ?
S2 C43 H43A 110.8 . . ?
S1 C43 H43A 78.5 . . ?
H38B C43 H43A 107.8 . . ?
S2 C43 H43B 106.8 . . ?
S1 C43 H43B 152.1 . . ?
H38B C43 H43B 109.9 . . ?
H43A C43 H43B 109.5 . . ?
S2 C43 H43C 110.9 . . ?
S1 C43 H43C 91.8 . . ?
H38B C43 H43C 110.7 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S2 C43 H43D 123.9 . . ?
S1 C43 H43D 110.5 . . ?
H38B C43 H43D 122.6 . . ?
H43A C43 H43D 35.5 . . ?
H43B C43 H43D 74.0 . . ?
H43C C43 H43D 121.7 . . ?
S2 C43 H43E 126.2 . . ?
S1 C43 H43E 110.5 . . ?
H38B C43 H43E 126.9 . . ?
H43A C43 H43E 108.6 . . ?
H43B C43 H43E 92.7 . . ?
H43C C43 H43E 19.1 . . ?
H43D C43 H43E 109.5 . . ?
S2 C43 H43F 60.4 . . ?
S1 C43 H43F 107.4 . . ?
H38B C43 H43F 63.9 . . ?
H43A C43 H43F 136.0 . . ?
H43B C43 H43F 48.0 . . ?
H43C C43 H43F 113.8 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
S1 C44 S2 46.8(5) . . ?
S1 C44 H44A 67.1 . . ?
S2 C44 H44A 108.3 . . ?
S1 C44 H44B 145.3 . . ?
S2 C44 H44B 110.1 . . ?
H44A C44 H44B 109.5 . . ?
S1 C44 H44C 103.8 . . ?
S2 C44 H44C 110.0 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S1 C44 H44D 107.6 . . ?
S2 C44 H44D 125.3 . . ?
H44A C44 H44D 95.0 . . ?
H44B C44 H44D 107.1 . . ?
H44C C44 H44D 17.3 . . ?
S1 C44 H44E 111.2 . . ?
S2 C44 H44E 64.4 . . ?
H44A C44 H44E 154.1 . . ?
H44B C44 H44E 56.1 . . ?
H44C C44 H44E 96.1 . . ?
H44D C44 H44E 109.5 . . ?
S1 C44 H44F 109.6 . . ?
S2 C44 H44F 124.1 . . ?
H44A C44 H44F 52.1 . . ?
H44B C44 H44F 57.4 . . ?
H44C C44 H44F 125.8 . . ?
H44D C44 H44F 109.5 . . ?
H44E C44 H44F 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
N5 H5A O7 0.86 2.02 2.856(8) 165.1 4_656
N10 H10B O6 0.86 2.13 2.873(5) 144.0 .
N4 H4A N7 0.86 2.07 2.924(4) 175.8 4_656
N4 H4B N6 0.86 2.13 2.986(4) 176.6 7_666
N5 H5B N3 0.86 2.23 3.030(5) 154.0 2_656
N9 H9A N2 0.86 2.35 3.193(4) 167.2 4_646
N9 H9B N1 0.86 2.56 3.385(4) 160.4 7_666

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        63.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_HOF-10
_database_code_depnum_ccdc_archive 'CCDC 1567204'
_audit_update_record             
;
2017-08-06 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;




_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 N20, 4(C2 H6 O S)'
_chemical_formula_sum            'C46 H56 N20 O4 S4'
_chemical_formula_weight         1081.35

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  ' -C 2yc  '

loop_
_symmetry_equiv_pos_as_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                   34.2654(9)
_cell_length_b                   22.1261(9)
_cell_length_c                   9.8254(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.358(2)
_cell_angle_gamma                90.00
_cell_volume                     7183.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(16)
_cell_measurement_reflns_used    4593
_cell_measurement_theta_min      3.9640
_cell_measurement_theta_max      73.2010

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_T_max  0.7099
_exptl_absorpt_process_details   
;   
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.00(16)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14846
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.81
_diffrn_reflns_theta_max         62.99
_reflns_number_total             5758
_reflns_number_gt                4254
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

Alerts

(1) PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure 
(2) PLAT049_ALERT_1_B Calculated Density less than 1.0 gcm-3 ......... 0.9999 Check

Explaination: These two alerts are caused due to the use of SQUEEZE command.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1342P)²+8.0094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5758
_refine_ls_number_parameters     378
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2344
_refine_ls_wR_factor_gt          0.2228
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.28258(11) -0.12273(19) 0.5698(4) 0.0262(8) Uani 1 1 d . . .
C2 C 0.30551(11) -0.16300(19) 0.3920(4) 0.0255(8) Uani 1 1 d . . .
C3 C 0.34774(11) -0.10936(18) 0.5641(4) 0.0242(8) Uani 1 1 d . . .
C4 C 0.38785(10) -0.07959(17) 0.6212(4) 0.0209(8) Uani 1 1 d . . .
C5 C 0.42069(11) -0.09607(18) 0.5705(4) 0.0268(8) Uani 1 1 d . . .
H5 H 0.4180 -0.1275 0.5057 0.032 Uiso 1 1 calc R . .
C6 C 0.45759(11) -0.06575(17) 0.6165(4) 0.0228(8) Uani 1 1 d . . .
H6 H 0.4798 -0.0789 0.5869 0.027 Uiso 1 1 calc R . .
C7 C 0.46154(10) -0.01586(18) 0.7064(3) 0.0229(8) Uani 1 1 d . . .
C8 C 0.42833(10) -0.00023(17) 0.7591(3) 0.0221(8) Uani 1 1 d . . .
H8 H 0.4305 0.0319 0.8218 0.026 Uiso 1 1 calc R . .
C9 C 0.39248(11) -0.03266(18) 0.7175(4) 0.0244(8) Uani 1 1 d . . .
H9 H 0.3711 -0.0227 0.7550 0.029 Uiso 1 1 calc R . .
C10 C 0.5000 0.0191(2) 0.7500 0.0190(10) Uani 1 2 d S . .
C11 C 0.5000 0.0804(2) 0.7500 0.0226(11) Uani 1 2 d S . .
C12 C 0.53679(10) 0.11773(17) 0.8153(4) 0.0219(8) Uani 1 1 d . . .
C13 C 0.54840(11) 0.16395(19) 0.7367(4) 0.0278(9) Uani 1 1 d . . .
H13 H 0.5335 0.1705 0.6440 0.033 Uiso 1 1 calc R . .
C14 C 0.58139(12) 0.19982(19) 0.7936(4) 0.0288(9) Uani 1 1 d . . .
H14 H 0.5893 0.2290 0.7384 0.035 Uiso 1 1 calc R . .
C15 C 0.60340(11) 0.19220(18) 0.9372(4) 0.0249(8) Uani 1 1 d . . .
C16 C 0.59089(11) 0.14771(18) 1.0163(4) 0.0247(8) Uani 1 1 d . . .
H16 H 0.6046 0.1426 1.1108 0.030 Uiso 1 1 calc R . .
C17 C 0.55830(11) 0.11101(18) 0.9559(4) 0.0269(8) Uani 1 1 d . . .
H17 H 0.5506 0.0812 1.0104 0.032 Uiso 1 1 calc R . .
C18 C 0.63860(11) 0.23099(18) 0.9997(4) 0.0249(8) Uani 1 1 d . . .
C19 C 0.68791(11) 0.29452(19) 0.9715(4) 0.0278(9) Uani 1 1 d . . .
C20 C 0.68508(12) 0.26769(19) 1.1895(4) 0.0290(9) Uani 1 1 d . . .
C21 C 0.17613(15) 0.4157(3) 0.4960(5) 0.0562(14) Uani 1 1 d . . .
H21A H 0.1833 0.3781 0.4601 0.084 Uiso 1 1 calc R . .
H21B H 0.1516 0.4309 0.4336 0.084 Uiso 1 1 calc R . .
H21C H 0.1721 0.4093 0.5880 0.084 Uiso 1 1 calc R . .
C22 C 0.22149(14) 0.4592(2) 0.3337(4) 0.0392(10) Uani 1 1 d . . .
H22A H 0.2420 0.4865 0.3205 0.059 Uiso 1 1 calc R . .
H22B H 0.1964 0.4679 0.2654 0.059 Uiso 1 1 calc R . .
H22C H 0.2294 0.4184 0.3218 0.059 Uiso 1 1 calc R . .
N1 N 0.25240(10) -0.11354(17) 0.6283(3) 0.0324(8) Uani 1 1 d . . .
H1A H 0.2564 -0.0929 0.7049 0.039 Uiso 1 1 calc R . .
H1B H 0.2288 -0.1283 0.5897 0.039 Uiso 1 1 calc R . .
N2 N 0.29828(10) -0.19583(17) 0.2712(3) 0.0354(9) Uani 1 1 d . . .
H2A H 0.3175 -0.2024 0.2318 0.042 Uiso 1 1 calc R . .
H2B H 0.2745 -0.2100 0.2340 0.042 Uiso 1 1 calc R . .
N3 N 0.27357(10) -0.15441(16) 0.4467(3) 0.0288(8) Uani 1 1 d . . .
N4 N 0.34270(10) -0.14192(16) 0.4457(3) 0.0283(7) Uani 1 1 d . . .
N5 N 0.31929(9) -0.09910(15) 0.6327(3) 0.0255(7) Uani 1 1 d . . .
N6 N 0.70484(11) 0.32656(18) 0.8846(3) 0.0383(9) Uani 1 1 d . . .
H6A H 0.7258 0.3487 0.9192 0.046 Uiso 1 1 calc R . .
H6B H 0.6947 0.3248 0.7948 0.046 Uiso 1 1 calc R . .
N7 N 0.69965(11) 0.27127(17) 1.3309(3) 0.0360(8) Uani 1 1 d . . .
H7A H 0.7208 0.2928 1.3671 0.043 Uiso 1 1 calc R . .
H7B H 0.6878 0.2520 1.3849 0.043 Uiso 1 1 calc R . .
N8 N 0.70472(10) 0.29857(17) 1.1108(3) 0.0327(8) Uani 1 1 d . . .
N9 N 0.65118(10) 0.23345(16) 1.1404(3) 0.0295(8) Uani 1 1 d . . .
N10 N 0.65559(10) 0.25973(16) 0.9096(3) 0.0293(8) Uani 1 1 d . . .
O1 O 0.25183(8) 0.43976(13) 0.6043(3) 0.0320(6) Uani 1 1 d . . .
S2 S 0.37530(4) 0.64427(10) 0.48701(18) 0.0478(6) Uani 0.896(6) 1 d PD A 1
O2 O 0.33118(11) 0.64505(19) 0.4167(4) 0.0506(11) Uani 0.896(6) 1 d PD A 1
C23 C 0.3877(5) 0.7234(4) 0.5063(15) 0.077(4) Uani 0.896(6) 1 d PD A 1
H23A H 0.3733 0.7447 0.4230 0.115 Uiso 0.896(6) 1 calc PR A 1
H23B H 0.4163 0.7285 0.5197 0.115 Uiso 0.896(6) 1 calc PR A 1
H23C H 0.3801 0.7392 0.5867 0.115 Uiso 0.896(6) 1 calc PR A 1
C24 C 0.39924(19) 0.6282(3) 0.3469(6) 0.0530(15) Uani 0.896(6) 1 d PD A 1
H24A H 0.3946 0.5867 0.3186 0.080 Uiso 0.896(6) 1 calc PR A 1
H24B H 0.4278 0.6354 0.3803 0.080 Uiso 0.896(6) 1 calc PR A 1
H24C H 0.3880 0.6540 0.2676 0.080 Uiso 0.896(6) 1 calc PR A 1
S2A S 0.3766(4) 0.6763(7) 0.4228(15) 0.046(5) Uani 0.104(6) 1 d PD A 2
O2A O 0.3930(18) 0.7169(17) 0.544(4) 0.055(18) Uani 0.104(6) 1 d PD A 2
C23A C 0.3775(13) 0.6014(11) 0.490(5) 0.044(11) Uani 0.104(6) 1 d PD A 2
H23D H 0.4048 0.5907 0.5378 0.066 Uiso 0.104(6) 1 calc PR A 2
H23E H 0.3673 0.5739 0.4131 0.066 Uiso 0.104(6) 1 calc PR A 2
H23F H 0.3609 0.5994 0.5545 0.066 Uiso 0.104(6) 1 calc PR A 2
C24A C 0.4187(14) 0.661(2) 0.350(6) 0.075(19) Uani 0.104(6) 1 d PD A 2
H24D H 0.4391 0.6918 0.3822 0.113 Uiso 0.104(6) 1 calc PR A 2
H24E H 0.4096 0.6623 0.2490 0.113 Uiso 0.104(6) 1 calc PR A 2
H24F H 0.4298 0.6224 0.3807 0.113 Uiso 0.104(6) 1 calc PR A 2
S1 S 0.21529(3) 0.46844(5) 0.50779(10) 0.0346(3) Uani 1 1 d . . .


_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
C1 N1 1.325(5) . ?
C1 N5 1.351(5) . ?
C1 N3 1.361(5) . ?
C2 N4 1.328(5) . ?
C2 N3 1.354(5) . ?
C2 N2 1.357(5) . ?
C3 N4 1.340(5) . ?
C3 N5 1.343(5) . ?
C3 C4 1.493(5) . ?
C4 C9 1.385(5) . ?
C4 C5 1.394(5) . ?
C5 C6 1.396(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.412(5) . ?
C7 C10 1.490(4) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.355(8) . ?
C10 C7 1.490(4) 2_656 ?
C11 C12 1.502(5) 2_656 ?
C11 C12 1.502(5) . ?
C12 C17 1.391(5) . ?
C12 C13 1.401(5) . ?
C13 C14 1.373(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.423(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(5) . ?
C15 C18 1.475(5) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N9 1.336(5) . ?
C18 N10 1.342(5) . ?
C19 N8 1.340(5) . ?
C19 N6 1.353(5) . ?
C19 N10 1.354(5) . ?
C20 N8 1.339(5) . ?
C20 N7 1.349(5) . ?
C20 N9 1.363(5) . ?
C21 S1 1.759(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 S1 1.790(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
O1 S1 1.497(3) . ?
S2 O2 1.487(4) . ?
S2 C23 1.800(8) . ?
S2 C24 1.815(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
S2A O2A 1.481(10) . ?
S2A C23A 1.779(10) . ?
S2A C24A 1.800(10) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N5 118.8(3) . . ?
N1 C1 N3 116.4(3) . . ?
N5 C1 N3 124.8(3) . . ?
N4 C2 N3 125.7(3) . . ?
N4 C2 N2 118.0(3) . . ?
N3 C2 N2 116.3(3) . . ?
N4 C3 N5 125.6(3) . . ?
N4 C3 C4 117.2(3) . . ?
N5 C3 C4 117.1(3) . . ?
C9 C4 C5 118.8(3) . . ?
C9 C4 C3 121.0(3) . . ?
C5 C4 C3 120.0(3) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 C10 121.5(3) . . ?
C8 C7 C10 120.3(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 119.9 . . ?
C4 C9 C8 121.4(3) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C7 121.3(2) . . ?
C11 C10 C7 121.3(2) . 2_656 ?
C7 C10 C7 117.4(4) . 2_656 ?
C10 C11 C12 123.4(2) . 2_656 ?
C10 C11 C12 123.4(2) . . ?
C12 C11 C12 113.2(4) 2_656 . ?
C17 C12 C13 118.2(3) . . ?
C17 C12 C11 122.0(3) . . ?
C13 C12 C11 119.7(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 C18 121.2(3) . . ?
C14 C15 C18 120.3(3) . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 121.3(4) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
N9 C18 N10 125.9(3) . . ?
N9 C18 C15 117.3(3) . . ?
N10 C18 C15 116.8(3) . . ?
N8 C19 N6 118.0(3) . . ?
N8 C19 N10 125.2(4) . . ?
N6 C19 N10 116.8(3) . . ?
N8 C20 N7 117.3(3) . . ?
N8 C20 N9 126.2(3) . . ?
N7 C20 N9 116.5(3) . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C2 N3 C1 114.1(3) . . ?
C2 N4 C3 115.1(3) . . ?
C3 N5 C1 114.6(3) . . ?
C19 N6 H6A 120.0 . . ?
C19 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C20 N7 H7A 120.0 . . ?
C20 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C20 N8 C19 114.2(3) . . ?
C18 N9 C20 113.6(3) . . ?
C18 N10 C19 114.8(3) . . ?
O2 S2 C23 102.8(5) . . ?
O2 S2 C24 105.0(3) . . ?
C23 S2 C24 97.4(5) . . ?
O2A S2A C23A 107.5(13) . . ?
O2A S2A C24A 104.9(13) . . ?
C23A S2A C24A 92.3(10) . . ?
S2A C23A H23D 109.5 . . ?
S2A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
S2A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
S2A C24A H24D 109.5 . . ?
S2A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
S2A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O1 S1 C21 104.8(2) . . ?
O1 S1 C22 105.40(19) . . ?
C21 S1 C22 98.2(2) . . ?

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
N7 H7A N3 0.86 2.12 2.981(5) 177.1 3_556
N6 H6B O2 0.86 2.14 2.958(5) 159.2 5_666
N6 H6A O1 0.86 2.19 2.899(5) 139.5 2_656
N1 H1A O1 0.86 2.10 2.919(4) 159.7 4_546
N1 H1B O2 0.86 2.07 2.866(5) 152.7 7_556
N2 H2A N10 0.86 2.25 3.023(5) 149.4 5_656
N2 H2B N8 0.86 2.38 3.178(5) 153.8 3_444

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        62.99
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.082
