# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_c3-r-tiopiren
_database_code_depnum_ccdc_archive 'CCDC 2073995'
loop_
_audit_author_name
_audit_author_address
'Roman Luboradzki'
;Institute of Physical Chemistry of the Polish Academy of Sciences 
Poland
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Macrocyclic thioamide host 2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H38 N6 O6 S'
_chemical_formula_weight         742.83

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8608(2)
_cell_length_b                   18.6108(4)
_cell_length_c                   20.1813(4)
_cell_angle_alpha                80.929(2)
_cell_angle_beta                 84.373(2)
_cell_angle_gamma                80.990(2)
_cell_volume                     3601.94(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    34843
_cell_measurement_theta_min      2.4110
_cell_measurement_theta_max      70.1550

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65064
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         70.22
_reflns_number_total             13525
_reflns_number_gt                12112
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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 > 2σ(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.
;

_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)+(0.0364P)²+2.6011P] 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     SHELXL
_refine_ls_extinction_coef       0.00061(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13525
_refine_ls_number_parameters     1023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_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
S1 S 0.50406(4) 0.34300(2) 0.95862(2) 0.02329(10) Uani 1 1 d . . .
N1 N 0.64788(17) 0.42115(9) 1.09079(10) 0.0380(4) Uani 1 1 d . A .
N2 N 0.34356(16) 0.28945(8) 1.11298(8) 0.0267(3) Uani 1 1 d . A .
N3 N 0.17442(14) 0.23555(7) 1.04154(7) 0.0206(3) Uani 1 1 d . . .
N4 N 0.22303(14) 0.24999(7) 0.90524(7) 0.0201(3) Uani 1 1 d . A .
N5 N 0.41007(15) 0.38911(8) 0.79804(8) 0.0230(3) Uani 1 1 d . A .
N6 N 0.71561(15) 0.24111(7) 0.93351(7) 0.0204(3) Uani 1 1 d . . .
O1 O 0.84690(12) 0.34708(7) 1.01541(6) 0.0262(3) Uani 1 1 d . . .
O2 O 0.80103(16) 0.43436(9) 1.16382(8) 0.0502(4) Uani 1 1 d . . .
O3 O 0.22773(14) 0.24818(7) 1.21071(6) 0.0331(3) Uani 1 1 d . A .
O4 O 0.02678(12) 0.20350(7) 0.89671(6) 0.0250(3) Uani 1 1 d . A .
O5 O 0.42645(13) 0.43357(8) 0.68666(6) 0.0341(3) Uani 1 1 d . A .
O6 O 0.67710(12) 0.37166(6) 0.80558(6) 0.0226(2) Uani 1 1 d . . .
C1 C 0.66771(16) 0.31111(9) 0.93443(8) 0.0202(3) Uani 1 1 d . . .
C2 C 0.76652(16) 0.36420(9) 0.90891(8) 0.0200(3) Uani 1 1 d . . .
C3 C 0.76650(16) 0.39635(9) 0.84147(8) 0.0200(3) Uani 1 1 d . . .
C4 C 0.85353(17) 0.44769(9) 0.81554(9) 0.0229(3) Uani 1 1 d . . .
H4 H 0.8546 0.4690 0.7695 0.027 Uiso 1 1 calc R . .
C5 C 0.93877(17) 0.46698(9) 0.85862(9) 0.0248(4) Uani 1 1 d . . .
H5 H 0.9975 0.5026 0.8416 0.030 Uiso 1 1 calc R . .
C6 C 0.94086(17) 0.43584(9) 0.92568(9) 0.0244(4) Uani 1 1 d . . .
H6 H 1.0008 0.4496 0.9541 0.029 Uiso 1 1 calc R . .
C7 C 0.85381(16) 0.38418(9) 0.95074(8) 0.0212(3) Uani 1 1 d . . .
C8 C 0.88940(19) 0.37716(11) 1.06946(9) 0.0297(4) Uani 1 1 d . . .
H8A H 0.9522 0.4132 1.0506 0.036 Uiso 1 1 calc R . .
H8B H 0.9424 0.3371 1.0989 0.036 Uiso 1 1 calc R . .
C9 C 0.7732(2) 0.41462(10) 1.11194(10) 0.0324(4) Uani 1 1 d . . .
C10 C 0.5252(2) 0.44618(12) 1.13341(14) 0.0481(6) Uani 1 1 d . . .
H10A H 0.4997 0.5000 1.1220 0.058 Uiso 0.863(7) 1 calc PR A 1
H10B H 0.5458 0.4353 1.1813 0.058 Uiso 0.863(7) 1 calc PR A 1
H10C H 0.5552 0.4684 1.1700 0.058 Uiso 0.137(7) 1 d PR A 2
H10D H 0.4657 0.4852 1.1060 0.058 Uiso 0.137(7) 1 d PR A 2
C12 C 0.4399(2) 0.32365(11) 1.14197(10) 0.0328(4) Uani 1 1 d . . .
H12A H 0.5349 0.3062 1.1249 0.039 Uiso 0.863(7) 1 calc PR A 1
H12B H 0.4327 0.3103 1.1915 0.039 Uiso 0.863(7) 1 calc PR A 1
H12C H 0.5247 0.3142 1.1122 0.039 Uiso 0.137(7) 1 d PR A 2
H12D H 0.4572 0.2899 1.1843 0.039 Uiso 0.137(7) 1 d PR A 2
C11 C 0.4076(2) 0.40831(12) 1.12295(16) 0.0310(8) Uani 0.863(7) 1 d P A 1
H02P H 0.3865 0.4201 1.0752 0.037 Uiso 0.863(7) 1 calc PR A 1
H02S H 0.3250 0.4270 1.1507 0.037 Uiso 0.863(7) 1 calc PR A 1
C11X C 0.4568(14) 0.3938(7) 1.1632(8) 0.021(4) Uani 0.137(7) 1 d P A 2
H11A H 0.3617 0.4187 1.1715 0.026 Uiso 0.137(7) 1 calc PR A 2
H11B H 0.4937 0.3796 1.2081 0.026 Uiso 0.137(7) 1 calc PR A 2
C13 C 0.24654(18) 0.25454(9) 1.14906(9) 0.0237(4) Uani 1 1 d . . .
C14 C 0.15641(17) 0.22241(9) 1.10880(8) 0.0213(3) Uani 1 1 d . A .
C15 C 0.05779(18) 0.18166(9) 1.14330(9) 0.0253(4) Uani 1 1 d . . .
H15 H 0.0479 0.1742 1.1911 0.030 Uiso 1 1 calc R A .
C16 C -0.02540(17) 0.15227(10) 1.10668(9) 0.0263(4) Uani 1 1 d . A .
H16 H -0.0926 0.1235 1.1288 0.032 Uiso 1 1 calc R . .
C17 C -0.00897(17) 0.16550(9) 1.03725(9) 0.0236(3) Uani 1 1 d . . .
H17 H -0.0651 0.1462 1.0107 0.028 Uiso 1 1 calc R A .
C18 C 0.09120(16) 0.20755(9) 1.00688(8) 0.0204(3) Uani 1 1 d . A .
C19 C 0.11065(16) 0.22100(8) 0.93119(8) 0.0197(3) Uani 1 1 d . . .
C20 C 0.26939(17) 0.25420(9) 0.83378(8) 0.0211(3) Uani 1 1 d . . .
H20A H 0.2435 0.2118 0.8163 0.025 Uiso 1 1 calc R A .
H20B H 0.3711 0.2499 0.8291 0.025 Uiso 1 1 calc R . .
C21 C 0.20996(17) 0.32486(9) 0.79085(8) 0.0227(3) Uani 1 1 d . A .
H21A H 0.2347 0.3202 0.7428 0.027 Uiso 1 1 calc R . .
H21B H 0.1083 0.3311 0.7980 0.027 Uiso 1 1 calc R . .
C22 C 0.26043(17) 0.39317(9) 0.80626(9) 0.0242(4) Uani 1 1 d . . .
H22C H 0.2188 0.4365 0.7761 0.029 Uiso 1 1 calc R A .
H22D H 0.2285 0.4004 0.8531 0.029 Uiso 1 1 calc R . .
C23 C 0.47868(17) 0.41224(9) 0.74027(9) 0.0232(4) Uani 1 1 d . . .
C24 C 0.63155(18) 0.41361(10) 0.74395(9) 0.0256(4) Uani 1 1 d . A .
H24C H 0.6842 0.3928 0.7053 0.031 Uiso 1 1 calc R . .
H24D H 0.6487 0.4650 0.7414 0.031 Uiso 1 1 calc R . .
C25 C 0.62631(17) 0.18434(9) 0.94060(8) 0.0218(3) Uani 1 1 d . . .
H25C H 0.6757 0.1429 0.9185 0.026 Uiso 1 1 calc R . .
H25D H 0.5438 0.2047 0.9158 0.026 Uiso 1 1 calc R . .
C26 C 0.57879(16) 0.15421(8) 1.01125(8) 0.0193(3) Uani 1 1 d . . .
C27 C 0.63621(16) 0.16740(9) 1.06782(8) 0.0212(3) Uani 1 1 d . . .
H27 H 0.7052 0.1987 1.0622 0.025 Uiso 1 1 calc R . .
C28 C 0.59506(17) 0.13593(9) 1.13215(8) 0.0221(3) Uani 1 1 d . . .
H28 H 0.6388 0.1442 1.1696 0.026 Uiso 1 1 calc R . .
C29 C 0.48979(17) 0.09207(9) 1.14238(8) 0.0214(3) Uani 1 1 d . . .
C30 C 0.44060(18) 0.05940(9) 1.20853(9) 0.0250(4) Uani 1 1 d . . .
H30 H 0.4845 0.0655 1.2467 0.030 Uiso 1 1 calc R . .
C31 C 0.33413(19) 0.02060(9) 1.21724(9) 0.0273(4) Uani 1 1 d . . .
H31 H 0.3035 0.0006 1.2614 0.033 Uiso 1 1 calc R . .
C32 C 0.26637(18) 0.00890(9) 1.16112(9) 0.0265(4) Uani 1 1 d . . .
C33 C 0.15242(19) -0.02919(9) 1.16896(10) 0.0320(4) Uani 1 1 d . . .
H33 H 0.1153 -0.0462 1.2128 0.038 Uiso 1 1 calc R . .
C34 C 0.09360(19) -0.04214(10) 1.11311(11) 0.0345(4) Uani 1 1 d . . .
H34 H 0.0162 -0.0678 1.1191 0.041 Uiso 1 1 calc R . .
C35 C 0.14631(19) -0.01820(10) 1.04885(11) 0.0325(4) Uani 1 1 d . . .
H35 H 0.1071 -0.0294 1.0112 0.039 Uiso 1 1 calc R . .
C36 C 0.25664(17) 0.02220(9) 1.03844(9) 0.0255(4) Uani 1 1 d . . .
C37 C 0.31108(18) 0.04941(9) 0.97249(9) 0.0258(4) Uani 1 1 d . . .
H37 H 0.2740 0.0380 0.9343 0.031 Uiso 1 1 calc R . .
C38 C 0.41363(17) 0.09074(9) 0.96338(9) 0.0221(3) Uani 1 1 d . . .
H38 H 0.4468 0.1083 0.9189 0.027 Uiso 1 1 calc R . .
C39 C 0.47461(16) 0.10905(8) 1.01981(8) 0.0195(3) Uani 1 1 d . . .
C40 C 0.42732(16) 0.07940(8) 1.08560(8) 0.0202(3) Uani 1 1 d . . .
C41 C 0.31678(16) 0.03671(8) 1.09477(9) 0.0221(3) Uani 1 1 d . . .
S1A S 0.87560(4) 0.16496(2) 0.53706(2) 0.02078(9) Uani 1 1 d . . .
N1A N 1.12726(16) 0.04610(8) 0.43981(8) 0.0286(3) Uani 1 1 d . . .
N2A N 0.85218(15) 0.18141(9) 0.36575(8) 0.0259(3) Uani 1 1 d . . .
N3A N 0.58879(14) 0.21548(8) 0.41735(7) 0.0236(3) Uani 1 1 d . . .
N4A N 0.54451(14) 0.25291(8) 0.54451(7) 0.0210(3) Uani 1 1 d . . .
N5A N 0.71113(15) 0.16901(8) 0.69438(7) 0.0235(3) Uani 1 1 d . . .
N6A N 1.04897(14) 0.26236(7) 0.53608(7) 0.0205(3) Uani 1 1 d . . .
O1A O 1.22879(13) 0.10099(7) 0.53151(6) 0.0293(3) Uani 1 1 d . . .
O2A O 1.34079(14) -0.00494(8) 0.40241(7) 0.0389(3) Uani 1 1 d . . .
O3A O 0.77668(14) 0.17874(9) 0.26369(6) 0.0384(3) Uani 1 1 d . . .
O4A O 0.31728(12) 0.27902(7) 0.53224(6) 0.0286(3) Uani 1 1 d . . .
O5A O 0.64424(13) 0.20264(7) 0.79708(6) 0.0304(3) Uani 1 1 d . . .
O6A O 0.95279(12) 0.22033(6) 0.69076(6) 0.0229(2) Uani 1 1 d . . .
C1A C 1.00860(16) 0.19922(8) 0.56073(8) 0.0188(3) Uani 1 1 d . . .
C2A C 1.09359(16) 0.15528(8) 0.61481(8) 0.0189(3) Uani 1 1 d . . .
C3A C 1.05961(16) 0.16517(9) 0.68186(8) 0.0201(3) Uani 1 1 d . . .
C4A C 1.13497(17) 0.12274(9) 0.73261(9) 0.0236(3) Uani 1 1 d . . .
H4A H 1.1108 0.1285 0.7784 0.028 Uiso 1 1 calc R . .
C5A C 1.24611(18) 0.07191(10) 0.71507(9) 0.0275(4) Uani 1 1 d . . .
H5A H 1.2976 0.0428 0.7497 0.033 Uiso 1 1 calc R . .
C6A C 1.28456(18) 0.06210(10) 0.64870(9) 0.0275(4) Uani 1 1 d . . .
H6A H 1.3622 0.0278 0.6376 0.033 Uiso 1 1 calc R . .
C7A C 1.20611(17) 0.10401(9) 0.59913(9) 0.0232(3) Uani 1 1 d . . .
C8A C 1.3184(2) 0.04144(11) 0.50709(10) 0.0333(4) Uani 1 1 d . . .
H8A1 H 1.3225 -0.0028 0.5417 0.040 Uiso 1 1 calc R . .
H8A2 H 1.4126 0.0544 0.4967 0.040 Uiso 1 1 calc R . .
C9A C 1.26293(19) 0.02600(10) 0.44380(9) 0.0296(4) Uani 1 1 d . . .
C10A C 1.0533(2) 0.03562(10) 0.38394(9) 0.0304(4) Uani 1 1 d . . .
H10E H 0.9563 0.0317 0.4001 0.036 Uiso 1 1 calc R . .
H10F H 1.0943 -0.0113 0.3681 0.036 Uiso 1 1 calc R . .
C11A C 1.05647(18) 0.09764(9) 0.32505(9) 0.0259(4) Uani 1 1 d . . .
H11C H 1.0037 0.0870 0.2893 0.031 Uiso 1 1 calc R . .
H11D H 1.1530 0.0984 0.3064 0.031 Uiso 1 1 calc R . .
C12A C 0.99773(17) 0.17371(9) 0.34288(9) 0.0244(4) Uani 1 1 d . . .
H12E H 1.0504 0.1844 0.3786 0.029 Uiso 1 1 calc R . .
H12F H 1.0111 0.2108 0.3028 0.029 Uiso 1 1 calc R . .
C13A C 0.75384(18) 0.18531(10) 0.32349(9) 0.0279(4) Uani 1 1 d . . .
C14A C 0.60783(18) 0.19781(10) 0.35483(9) 0.0257(4) Uani 1 1 d . . .
C15A C 0.50018(18) 0.19188(10) 0.31760(9) 0.0281(4) Uani 1 1 d . . .
H15A H 0.5179 0.1808 0.2729 0.034 Uiso 1 1 calc R . .
C16A C 0.36684(18) 0.20235(10) 0.34634(9) 0.0273(4) Uani 1 1 d . . .
H16A H 0.2916 0.1966 0.3226 0.033 Uiso 1 1 calc R . .
C17A C 0.34523(17) 0.22133(9) 0.41035(9) 0.0248(4) Uani 1 1 d . . .
H17A H 0.2547 0.2294 0.4313 0.030 Uiso 1 1 calc R . .
C18A C 0.45839(16) 0.22834(9) 0.44349(8) 0.0213(3) Uani 1 1 d . . .
C19A C 0.43471(16) 0.25507(9) 0.51084(8) 0.0211(3) Uani 1 1 d . . .
C20A C 0.53058(17) 0.28092(9) 0.60896(8) 0.0227(3) Uani 1 1 d . . .
H20C H 0.4667 0.3278 0.6054 0.027 Uiso 1 1 calc R . .
H20D H 0.6214 0.2913 0.6188 0.027 Uiso 1 1 calc R . .
C21A C 0.47707(17) 0.22735(9) 0.66701(8) 0.0229(3) Uani 1 1 d . . .
H21C H 0.3877 0.2158 0.6564 0.027 Uiso 1 1 calc R . .
H21D H 0.4605 0.2515 0.7080 0.027 Uiso 1 1 calc R . .
C22A C 0.57482(17) 0.15567(9) 0.68185(9) 0.0241(4) Uani 1 1 d . . .
H22A H 0.5364 0.1250 0.7217 0.029 Uiso 1 1 calc R . .
H22B H 0.5827 0.1282 0.6431 0.029 Uiso 1 1 calc R . .
C23A C 0.73146(18) 0.19618(9) 0.74982(8) 0.0235(4) Uani 1 1 d . . .
C24A C 0.87050(18) 0.21960(10) 0.75345(8) 0.0257(4) Uani 1 1 d . . .
H24A H 0.8567 0.2694 0.7667 0.031 Uiso 1 1 calc R . .
H24B H 0.9205 0.1855 0.7887 0.031 Uiso 1 1 calc R . .
C25A C 0.98425(17) 0.31919(9) 0.48530(8) 0.0225(3) Uani 1 1 d . . .
H25A H 0.9306 0.2962 0.4576 0.027 Uiso 1 1 calc R . .
H25B H 1.0569 0.3412 0.4552 0.027 Uiso 1 1 calc R . .
C26A C 0.89004(17) 0.37923(9) 0.51645(8) 0.0219(3) Uani 1 1 d . . .
C27A C 0.74999(17) 0.38909(9) 0.50668(9) 0.0247(4) Uani 1 1 d . . .
H27A H 0.7168 0.3584 0.4804 0.030 Uiso 1 1 calc R . .
C28A C 0.65805(18) 0.44256(9) 0.53438(9) 0.0260(4) Uani 1 1 d . . .
H28A H 0.5631 0.4478 0.5271 0.031 Uiso 1 1 calc R . .
C29A C 0.70304(17) 0.48867(9) 0.57270(9) 0.0243(4) Uani 1 1 d . . .
C30A C 0.61031(19) 0.54513(10) 0.60200(9) 0.0288(4) Uani 1 1 d . . .
H30A H 0.5153 0.5519 0.5943 0.035 Uiso 1 1 calc R . .
C31A C 0.6552(2) 0.58827(10) 0.63986(9) 0.0318(4) Uani 1 1 d . . .
H31A H 0.5914 0.6253 0.6579 0.038 Uiso 1 1 calc R . .
C32A C 0.7977(2) 0.57986(9) 0.65389(9) 0.0285(4) Uani 1 1 d . . .
C33A C 0.8462(2) 0.62223(10) 0.69510(9) 0.0341(4) Uani 1 1 d . . .
H33A H 0.7839 0.6588 0.7147 0.041 Uiso 1 1 calc R . .
C34A C 0.9836(2) 0.61185(10) 0.70789(10) 0.0364(5) Uani 1 1 d . . .
H34A H 1.0142 0.6411 0.7364 0.044 Uiso 1 1 calc R . .
C35A C 1.0774(2) 0.55921(10) 0.67973(9) 0.0323(4) Uani 1 1 d . . .
H35A H 1.1716 0.5530 0.6888 0.039 Uiso 1 1 calc R . .
C36A C 1.03367(19) 0.51513(9) 0.63787(9) 0.0265(4) Uani 1 1 d . . .
C37A C 1.12764(18) 0.46085(9) 0.60705(9) 0.0263(4) Uani 1 1 d . . .
H37A H 1.2226 0.4545 0.6147 0.032 Uiso 1 1 calc R . .
C38A C 1.08347(17) 0.41862(9) 0.56730(9) 0.0237(4) Uani 1 1 d . . .
H38A H 1.1487 0.3840 0.5467 0.028 Uiso 1 1 calc R . .
C39A C 0.94007(17) 0.42451(9) 0.55514(8) 0.0214(3) Uani 1 1 d . . .
C40A C 0.84588(17) 0.47951(9) 0.58402(8) 0.0224(3) Uani 1 1 d . . .
C41A C 0.89275(18) 0.52481(9) 0.62496(9) 0.0248(4) Uani 1 1 d . . .
H91 H 0.632(2) 0.4109(12) 1.0528(11) 0.030 Uiso 1 1 d . . .
H92 H 0.350(2) 0.2887(12) 1.0708(12) 0.032(6) Uiso 1 1 d . . .
H93 H 0.801(2) 0.2300(10) 0.9190(10) 0.022(5) Uiso 1 1 d . . .
H94 H 0.457(2) 0.3750(12) 0.8333(12) 0.037(6) Uiso 1 1 d . . .
H95 H 0.277(2) 0.2591(11) 0.9330(10) 0.026(5) Uiso 1 1 d . . .
H96 H 1.084(2) 0.0684(12) 0.4723(11) 0.031(5) Uiso 1 1 d . . .
H97 H 0.775(2) 0.1699(12) 0.6605(12) 0.037(6) Uiso 1 1 d . . .
H98 H 0.627(2) 0.2356(11) 0.5278(10) 0.026(5) Uiso 1 1 d . . .
H99 H 1.128(2) 0.2700(11) 0.5496(11) 0.030(5) Uiso 1 1 d . . .
H100 H 0.828(2) 0.1877(11) 0.4057(12) 0.030(5) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.6828(16) . ?
N1 C9 1.329(3) . ?
N1 C10 1.472(3) . ?
N1 H91 0.85(2) . ?
N2 C13 1.333(2) . ?
N2 C12 1.437(2) . ?
N2 H92 0.85(2) . ?
N3 C18 1.340(2) . ?
N3 C14 1.340(2) . ?
N4 C19 1.333(2) . ?
N4 C20 1.463(2) . ?
N4 H95 0.86(2) . ?
N5 C23 1.334(2) . ?
N5 C22 1.460(2) . ?
N5 H94 0.87(2) . ?
N6 C1 1.317(2) . ?
N6 C25 1.460(2) . ?
N6 H93 0.87(2) . ?
O1 C7 1.377(2) . ?
O1 C8 1.426(2) . ?
O2 C9 1.231(2) . ?
O3 C13 1.229(2) . ?
O4 C19 1.242(2) . ?
O5 C23 1.226(2) . ?
O6 C3 1.368(2) . ?
O6 C24 1.432(2) . ?
C1 C2 1.495(2) . ?
C2 C7 1.391(2) . ?
C2 C3 1.398(2) . ?
C3 C4 1.391(2) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(2) . ?
C6 H6 0.9500 . ?
C8 C9 1.510(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11X 1.307(13) . ?
C10 C11 1.496(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C12 C11X 1.476(12) . ?
C12 C11 1.552(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C11 H02P 0.9900 . ?
C11 H02S 0.9900 . ?
C11X H11A 0.9900 . ?
C11X H11B 0.9900 . ?
C13 C14 1.506(2) . ?
C14 C15 1.392(2) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.507(2) . ?
C20 C21 1.524(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 C24 1.521(2) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C25 C26 1.505(2) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 C27 1.394(2) . ?
C26 C39 1.408(2) . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(2) . ?
C28 H28 0.9500 . ?
C29 C40 1.420(2) . ?
C29 C30 1.448(2) . ?
C30 C31 1.348(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.431(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(3) . ?
C32 C41 1.428(2) . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(2) . ?
C35 H35 0.9500 . ?
C36 C41 1.413(3) . ?
C36 C37 1.431(3) . ?
C37 C38 1.346(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.448(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.419(2) . ?
C40 C41 1.428(2) . ?
S1A C1A 1.6839(16) . ?
N1A C9A 1.338(2) . ?
N1A C10A 1.455(2) . ?
N1A H96 0.87(2) . ?
N2A C13A 1.339(2) . ?
N2A C12A 1.456(2) . ?
N2A H100 0.84(2) . ?
N3A C18A 1.341(2) . ?
N3A C14A 1.342(2) . ?
N4A C19A 1.326(2) . ?
N4A C20A 1.462(2) . ?
N4A H98 0.88(2) . ?
N5A C23A 1.342(2) . ?
N5A C22A 1.457(2) . ?
N5A H97 0.88(2) . ?
N6A C1A 1.308(2) . ?
N6A C25A 1.467(2) . ?
N6A H99 0.89(2) . ?
O1A C7A 1.370(2) . ?
O1A C8A 1.426(2) . ?
O2A C9A 1.227(2) . ?
O3A C13A 1.228(2) . ?
O4A C19A 1.236(2) . ?
O5A C23A 1.227(2) . ?
O6A C3A 1.3703(19) . ?
O6A C24A 1.434(2) . ?
C1A C2A 1.499(2) . ?
C2A C7A 1.392(2) . ?
C2A C3A 1.395(2) . ?
C3A C4A 1.391(2) . ?
C4A C5A 1.388(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.387(2) . ?
C6A H6A 0.9500 . ?
C8A C9A 1.522(3) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C10A C11A 1.522(3) . ?
C10A H10E 0.9900 . ?
C10A H10F 0.9900 . ?
C11A C12A 1.527(2) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12E 0.9900 . ?
C12A H12F 0.9900 . ?
C13A C14A 1.513(2) . ?
C14A C15A 1.387(2) . ?
C15A C16A 1.382(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.380(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.389(2) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.505(2) . ?
C20A C21A 1.523(2) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A C22A 1.525(2) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.514(2) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.513(2) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.394(2) . ?
C26A C39A 1.406(2) . ?
C27A C28A 1.385(2) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.388(3) . ?
C28A H28A 0.9500 . ?
C29A C40A 1.429(2) . ?
C29A C30A 1.442(2) . ?
C30A C31A 1.340(3) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.440(3) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.395(3) . ?
C32A C41A 1.432(2) . ?
C33A C34A 1.382(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.389(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.405(3) . ?
C35A H35A 0.9500 . ?
C36A C41A 1.417(3) . ?
C36A C37A 1.435(3) . ?
C37A C38A 1.351(3) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.443(2) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.426(2) . ?
C40A C41A 1.423(2) . ?

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
C9 N1 C10 120.9(2) . . ?
C9 N1 H91 123.7(15) . . ?
C10 N1 H91 115.5(15) . . ?
C13 N2 C12 123.67(16) . . ?
C13 N2 H92 116.4(15) . . ?
C12 N2 H92 119.9(15) . . ?
C18 N3 C14 116.88(14) . . ?
C19 N4 C20 122.46(14) . . ?
C19 N4 H95 117.6(13) . . ?
C20 N4 H95 119.0(13) . . ?
C23 N5 C22 123.44(15) . . ?
C23 N5 H94 117.5(15) . . ?
C22 N5 H94 118.8(15) . . ?
C1 N6 C25 122.80(14) . . ?
C1 N6 H93 117.6(13) . . ?
C25 N6 H93 118.1(13) . . ?
C7 O1 C8 120.60(13) . . ?
C3 O6 C24 120.79(13) . . ?
N6 C1 C2 116.10(14) . . ?
N6 C1 S1 124.27(13) . . ?
C2 C1 S1 119.56(12) . . ?
C7 C2 C3 119.64(15) . . ?
C7 C2 C1 121.94(15) . . ?
C3 C2 C1 118.38(15) . . ?
O6 C3 C4 125.24(15) . . ?
O6 C3 C2 113.96(14) . . ?
C4 C3 C2 120.79(15) . . ?
C5 C4 C3 118.28(16) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C6 C5 C4 122.04(15) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 118.97(16) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
O1 C7 C2 113.98(14) . . ?
O1 C7 C6 125.72(15) . . ?
C2 C7 C6 120.27(16) . . ?
O1 C8 C9 114.68(15) . . ?
O1 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
O1 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
O2 C9 N1 125.52(19) . . ?
O2 C9 C8 118.05(18) . . ?
N1 C9 C8 116.38(17) . . ?
C11X C10 N1 114.5(5) . . ?
C11X C10 C11 39.7(7) . . ?
N1 C10 C11 110.14(18) . . ?
C11X C10 H10A 133.0 . . ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C11X C10 H10B 71.4 . . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11X C10 H10C 105.8 . . ?
N1 C10 H10C 108.4 . . ?
C11 C10 H10C 137.0 . . ?
H10A C10 H10C 73.6 . . ?
H10B C10 H10C 37.7 . . ?
C11X C10 H10D 111.6 . . ?
N1 C10 H10D 108.7 . . ?
C11 C10 H10D 77.2 . . ?
H10A C10 H10D 35.8 . . ?
H10B C10 H10D 135.3 . . ?
H10C C10 H10D 107.5 . . ?
N2 C12 C11X 141.7(6) . . ?
N2 C12 C11 109.15(18) . . ?
C11X C12 C11 37.2(6) . . ?
N2 C12 H12A 109.9 . . ?
C11X C12 H12A 101.6 . . ?
C11 C12 H12A 109.9 . . ?
N2 C12 H12B 109.9 . . ?
C11X C12 H12B 79.1 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N2 C12 H12C 102.3 . . ?
C11X C12 H12C 101.5 . . ?
C11 C12 H12C 99.3 . . ?
H12A C12 H12C 17.0 . . ?
H12B C12 H12C 125.2 . . ?
N2 C12 H12D 102.3 . . ?
C11X C12 H12D 99.9 . . ?
C11 C12 H12D 134.8 . . ?
H12A C12 H12D 88.2 . . ?
H12B C12 H12D 26.5 . . ?
H12C C12 H12D 104.9 . . ?
C10 C11 C12 112.0(2) . . ?
C10 C11 H02P 109.2 . . ?
C12 C11 H02P 109.2 . . ?
C10 C11 H02S 109.2 . . ?
C12 C11 H02S 109.2 . . ?
H02P C11 H02S 107.9 . . ?
C10 C11X C12 130.4(10) . . ?
C10 C11X H11A 104.7 . . ?
C12 C11X H11A 104.7 . . ?
C10 C11X H11B 104.7 . . ?
C12 C11X H11B 104.7 . . ?
H11A C11X H11B 105.7 . . ?
O3 C13 N2 124.40(17) . . ?
O3 C13 C14 120.40(15) . . ?
N2 C13 C14 115.20(15) . . ?
N3 C14 C15 123.55(16) . . ?
N3 C14 C13 118.04(15) . . ?
C15 C14 C13 118.40(15) . . ?
C16 C15 C14 118.66(16) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 118.69(16) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 118.83(16) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N3 C18 C17 123.37(16) . . ?
N3 C18 C19 117.76(14) . . ?
C17 C18 C19 118.85(15) . . ?
O4 C19 N4 123.73(15) . . ?
O4 C19 C18 120.23(14) . . ?
N4 C19 C18 116.01(14) . . ?
N4 C20 C21 113.97(13) . . ?
N4 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
N4 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 113.58(14) . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N5 C22 C21 113.19(14) . . ?
N5 C22 H22C 108.9 . . ?
C21 C22 H22C 108.9 . . ?
N5 C22 H22D 108.9 . . ?
C21 C22 H22D 108.9 . . ?
H22C C22 H22D 107.8 . . ?
O5 C23 N5 124.72(16) . . ?
O5 C23 C24 119.50(15) . . ?
N5 C23 C24 115.75(15) . . ?
O6 C24 C23 110.13(13) . . ?
O6 C24 H24C 109.6 . . ?
C23 C24 H24C 109.6 . . ?
O6 C24 H24D 109.6 . . ?
C23 C24 H24D 109.6 . . ?
H24C C24 H24D 108.1 . . ?
N6 C25 C26 116.60(14) . . ?
N6 C25 H25C 108.1 . . ?
C26 C25 H25C 108.1 . . ?
N6 C25 H25D 108.1 . . ?
C26 C25 H25D 108.1 . . ?
H25C C25 H25D 107.3 . . ?
C27 C26 C39 119.12(15) . . ?
C27 C26 C25 122.85(14) . . ?
C39 C26 C25 118.00(15) . . ?
C28 C27 C26 121.57(15) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 120.61(16) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C40 118.77(15) . . ?
C28 C29 C30 122.86(16) . . ?
C40 C29 C30 118.37(15) . . ?
C31 C30 C29 121.62(17) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 121.20(16) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C41 118.80(18) . . ?
C33 C32 C31 122.33(17) . . ?
C41 C32 C31 118.86(16) . . ?
C34 C33 C32 120.46(18) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.74(17) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.92(19) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C41 119.08(17) . . ?
C35 C36 C37 122.20(17) . . ?
C41 C36 C37 118.72(15) . . ?
C38 C37 C36 121.43(16) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 121.49(16) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C26 C39 C40 119.71(15) . . ?
C26 C39 C38 122.25(15) . . ?
C40 C39 C38 118.04(15) . . ?
C39 C40 C29 120.12(15) . . ?
C39 C40 C41 119.96(15) . . ?
C29 C40 C41 119.92(15) . . ?
C36 C41 C40 120.23(16) . . ?
C36 C41 C32 119.89(16) . . ?
C40 C41 C32 119.89(16) . . ?
C9A N1A C10A 123.72(16) . . ?
C9A N1A H96 116.0(14) . . ?
C10A N1A H96 120.2(14) . . ?
C13A N2A C12A 121.98(15) . . ?
C13A N2A H100 118.5(14) . . ?
C12A N2A H100 119.3(14) . . ?
C18A N3A C14A 117.05(15) . . ?
C19A N4A C20A 120.36(14) . . ?
C19A N4A H98 120.3(13) . . ?
C20A N4A H98 119.4(13) . . ?
C23A N5A C22A 121.04(14) . . ?
C23A N5A H97 119.0(15) . . ?
C22A N5A H97 118.2(14) . . ?
C1A N6A C25A 127.42(15) . . ?
C1A N6A H99 115.8(13) . . ?
C25A N6A H99 116.6(13) . . ?
C7A O1A C8A 120.79(14) . . ?
C3A O6A C24A 120.57(13) . . ?
N6A C1A C2A 114.07(14) . . ?
N6A C1A S1A 126.44(13) . . ?
C2A C1A S1A 119.50(12) . . ?
C7A C2A C3A 119.25(15) . . ?
C7A C2A C1A 120.77(15) . . ?
C3A C2A C1A 119.98(14) . . ?
O6A C3A C4A 125.57(15) . . ?
O6A C3A C2A 114.05(14) . . ?
C4A C3A C2A 120.34(15) . . ?
C5A C4A C3A 118.76(16) . . ?
C5A C4A H4A 120.6 . . ?
C3A C4A H4A 120.6 . . ?
C4A C5A C6A 122.24(16) . . ?
C4A C5A H5A 118.9 . . ?
C6A C5A H5A 118.9 . . ?
C7A C6A C5A 117.91(16) . . ?
C7A C6A H6A 121.0 . . ?
C5A C6A H6A 121.0 . . ?
O1A C7A C6A 125.57(15) . . ?
O1A C7A C2A 112.95(14) . . ?
C6A C7A C2A 121.48(16) . . ?
O1A C8A C9A 108.29(14) . . ?
O1A C8A H8A1 110.0 . . ?
C9A C8A H8A1 110.0 . . ?
O1A C8A H8A2 110.0 . . ?
C9A C8A H8A2 110.0 . . ?
H8A1 C8A H8A2 108.4 . . ?
O2A C9A N1A 125.26(18) . . ?
O2A C9A C8A 119.84(17) . . ?
N1A C9A C8A 114.85(15) . . ?
N1A C10A C11A 113.21(15) . . ?
N1A C10A H10E 108.9 . . ?
C11A C10A H10E 108.9 . . ?
N1A C10A H10F 108.9 . . ?
C11A C10A H10F 108.9 . . ?
H10E C10A H10F 107.7 . . ?
C10A C11A C12A 114.38(14) . . ?
C10A C11A H11C 108.7 . . ?
C12A C11A H11C 108.7 . . ?
C10A C11A H11D 108.7 . . ?
C12A C11A H11D 108.7 . . ?
H11C C11A H11D 107.6 . . ?
N2A C12A C11A 113.97(14) . . ?
N2A C12A H12E 108.8 . . ?
C11A C12A H12E 108.8 . . ?
N2A C12A H12F 108.8 . . ?
C11A C12A H12F 108.8 . . ?
H12E C12A H12F 107.7 . . ?
O3A C13A N2A 124.10(17) . . ?
O3A C13A C14A 120.84(16) . . ?
N2A C13A C14A 115.06(15) . . ?
N3A C14A C15A 123.05(16) . . ?
N3A C14A C13A 118.00(15) . . ?
C15A C14A C13A 118.94(15) . . ?
C16A C15A C14A 119.11(16) . . ?
C16A C15A H15A 120.4 . . ?
C14A C15A H15A 120.4 . . ?
C17A C16A C15A 118.58(16) . . ?
C17A C16A H16A 120.7 . . ?
C15A C16A H16A 120.7 . . ?
C16A C17A C18A 118.70(16) . . ?
C16A C17A H17A 120.6 . . ?
C18A C17A H17A 120.6 . . ?
N3A C18A C17A 123.41(16) . . ?
N3A C18A C19A 117.64(14) . . ?
C17A C18A C19A 118.88(15) . . ?
O4A C19A N4A 122.56(15) . . ?
O4A C19A C18A 120.29(15) . . ?
N4A C19A C18A 117.15(14) . . ?
N4A C20A C21A 112.81(14) . . ?
N4A C20A H20C 109.0 . . ?
C21A C20A H20C 109.0 . . ?
N4A C20A H20D 109.0 . . ?
C21A C20A H20D 109.0 . . ?
H20C C20A H20D 107.8 . . ?
C20A C21A C22A 113.70(14) . . ?
C20A C21A H21C 108.8 . . ?
C22A C21A H21C 108.8 . . ?
C20A C21A H21D 108.8 . . ?
C22A C21A H21D 108.8 . . ?
H21C C21A H21D 107.7 . . ?
N5A C22A C21A 111.61(14) . . ?
N5A C22A H22A 109.3 . . ?
C21A C22A H22A 109.3 . . ?
N5A C22A H22B 109.3 . . ?
C21A C22A H22B 109.3 . . ?
H22A C22A H22B 108.0 . . ?
O5A C23A N5A 123.64(17) . . ?
O5A C23A C24A 119.01(15) . . ?
N5A C23A C24A 117.36(14) . . ?
O6A C24A C23A 112.58(13) . . ?
O6A C24A H24A 109.1 . . ?
C23A C24A H24A 109.1 . . ?
O6A C24A H24B 109.1 . . ?
C23A C24A H24B 109.1 . . ?
H24A C24A H24B 107.8 . . ?
N6A C25A C26A 112.34(14) . . ?
N6A C25A H25A 109.1 . . ?
C26A C25A H25A 109.1 . . ?
N6A C25A H25B 109.1 . . ?
C26A C25A H25B 109.1 . . ?
H25A C25A H25B 107.9 . . ?
C27A C26A C39A 119.58(15) . . ?
C27A C26A C25A 118.69(15) . . ?
C39A C26A C25A 121.73(15) . . ?
C28A C27A C26A 121.57(16) . . ?
C28A C27A H27A 119.2 . . ?
C26A C27A H27A 119.2 . . ?
C27A C28A C29A 120.78(16) . . ?
C27A C28A H28A 119.6 . . ?
C29A C28A H28A 119.6 . . ?
C28A C29A C40A 118.93(15) . . ?
C28A C29A C30A 122.25(16) . . ?
C40A C29A C30A 118.82(16) . . ?
C31A C30A C29A 121.42(17) . . ?
C31A C30A H30A 119.3 . . ?
C29A C30A H30A 119.3 . . ?
C30A C31A C32A 121.67(17) . . ?
C30A C31A H31A 119.2 . . ?
C32A C31A H31A 119.2 . . ?
C33A C32A C41A 118.84(18) . . ?
C33A C32A C31A 122.83(17) . . ?
C41A C32A C31A 118.32(17) . . ?
C34A C33A C32A 121.01(18) . . ?
C34A C33A H33A 119.5 . . ?
C32A C33A H33A 119.5 . . ?
C33A C34A C35A 120.91(18) . . ?
C33A C34A H34A 119.5 . . ?
C35A C34A H34A 119.5 . . ?
C34A C35A C36A 120.26(19) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A H35A 119.9 . . ?
C35A C36A C41A 119.29(17) . . ?
C35A C36A C37A 122.00(17) . . ?
C41A C36A C37A 118.71(16) . . ?
C38A C37A C36A 121.15(16) . . ?
C38A C37A H37A 119.4 . . ?
C36A C37A H37A 119.4 . . ?
C37A C38A C39A 121.93(16) . . ?
C37A C38A H38A 119.0 . . ?
C39A C38A H38A 119.0 . . ?
C26A C39A C40A 119.14(15) . . ?
C26A C39A C38A 123.30(15) . . ?
C40A C39A C38A 117.55(15) . . ?
C41A C40A C39A 120.46(16) . . ?
C41A C40A C29A 119.55(15) . . ?
C39A C40A C29A 119.98(16) . . ?
C36A C41A C40A 120.11(16) . . ?
C36A C41A C32A 119.68(16) . . ?
C40A C41A C32A 120.21(16) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        70.22
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.046
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_chemical_properties_physical    Oxygen-sensitive
