# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_a20200077_cr250
_database_code_depnum_ccdc_archive 'CCDC 2269820'
loop_
_audit_author_name
_audit_author_address
'Leire San Felices'
;Universidad el Pais Vasco
Spain
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-10-10 downloaded from the CCDC.
;
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_creation_date             2023-06-14
_chemical_formula_sum            'C33 H43 B N4 O5 S2'
_chemical_formula_weight         650.640
_refine_ls_R_factor_all          0.127
_cell_length_a                   18.0361(3)
_cell_length_b                   18.0361(3)
_cell_length_c                   21.5141(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     6060.9(2)
_cell_formula_units_Z            6
_symmetry_int_tables_number      169
_symmetry_space_group_name_H-M   'P 61'
_symmetry_space_group_name_Hall  P_61

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x-y,x,1/6+z
3 -y,x-y,1/3+z
4 -x,-y,1/2+z
5 -x+y,-x,2/3+z
6 y,-x+y,5/6+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
S ? 1.200
O ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200
B ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
S1 S 0.3193(1) 0.5345(2) 0.4978(3) 1.000 6 a ? d Uani 0.0744(7)
S2 S -0.0074(1) 0.2800(2) 0.4597(2) 1.000 6 a ? d Uani 0.0727(6)
O1 O 0.3799(4) 0.5129(6) 0.5233(4) 1.000 6 a ? d Uani 0.089(2)
O2 O 0.2976(5) 0.5877(6) 0.5318(5) 1.000 6 a ? d Uani 0.100(2)
O3 O -0.0438(4) 0.3266(6) 0.4851(4) 1.000 6 a ? d Uani 0.096(2)
O4 O -0.0337(6) 0.1975(6) 0.4855(5) 1.000 6 a ? d Uani 0.105(3)
O5 O -0.0893(9) 0.0975(9) 0.3355(8) 1.000 6 a ? d Uani 0.145(2)
N1 N 0.1267(4) 0.4922(5) 0.4425(4) 1.000 6 a ? d Uani 0.0665(16)
N2 N 0.1165(5) 0.4467(6) 0.5520(4) 1.000 6 a ? d Uani 0.076(2)
N3 N 0.2336(4) 0.4461(5) 0.4840(4) 1.000 6 a ? d Uani 0.0672(17)
N4 N 0.0949(4) 0.3396(5) 0.4625(4) 1.000 6 a ? d Uani 0.0658(15)
C1 C 0.1347(8) 0.4965(8) 0.3807(6) 1.000 6 a ? d Uani 0.088(3)
H1 H 0.1505 0.4620 0.3571 1.000 6 a ? calc Uiso 0.10600
C2 C 0.1176(9) 0.5560(11) 0.3548(8) 1.000 6 a ? d Uani 0.109(4)
H2 H 0.1212 0.5718 0.3123 1.000 6 a ? calc Uiso 0.13000
C3 C 0.0941(9) 0.5870(8) 0.4046(8) 1.000 6 a ? d Uani 0.102(4)
H3 H 0.0755 0.6278 0.4026 1.000 6 a ? calc Uiso 0.12300
C4 C 0.1019(6) 0.5490(7) 0.4589(6) 1.000 6 a ? d Uani 0.082(2)
C5 C 0.0843(6) 0.5564(7) 0.5221(6) 1.000 6 a ? d Uani 0.081(3)
C6 C 0.0917(5) 0.5078(6) 0.5667(5) 1.000 6 a ? d Uani 0.074(2)
C7 C 0.0779(7) 0.5021(8) 0.6333(6) 1.000 6 a ? d Uani 0.093(4)
C8 C 0.0929(15) 0.4455(16) 0.6545(10) 1.000 6 a ? d Uani 0.143(4)
C9 C 0.1166(8) 0.4061(10) 0.6039(6) 1.000 6 a ? d Uani 0.097(3)
C10 C 0.2377(6) 0.3790(6) 0.4499(5) 1.000 6 a ? d Uani 0.075(2)
H10A H 0.2789 0.3653 0.4699 1.000 6 a ? calc Uiso 0.09000
H10B H 0.2565 0.3975 0.4066 1.000 6 a ? calc Uiso 0.09000
C11 C 0.1505(6) 0.3032(7) 0.4506(5) 1.000 6 a ? d Uani 0.079(2)
H11A H 0.1366 0.2729 0.4102 1.000 6 a ? calc Uiso 0.09400
H11B H 0.1448 0.2628 0.4840 1.000 6 a ? calc Uiso 0.09400
C12 C 0.3598(5) 0.5840(5) 0.4241(5) 1.000 6 a ? d Uani 0.0666(18)
C13 C 0.4065(6) 0.5579(7) 0.3888(6) 1.000 6 a ? d Uani 0.077(2)
H13 H 0.4156 0.5134 0.4035 1.000 6 a ? calc Uiso 0.09200
C14 C 0.4400(6) 0.5962(7) 0.3326(5) 1.000 6 a ? d Uani 0.077(2)
H14 H 0.4734 0.5791 0.3088 1.000 6 a ? calc Uiso 0.09200
C15 C 0.4243(7) 0.6619(7) 0.3097(7) 1.000 6 a ? d Uani 0.092(3)
C16 C 0.3745(7) 0.6833(7) 0.3470(8) 1.000 6 a ? d Uani 0.097(4)
H16 H 0.3620 0.7256 0.3326 1.000 6 a ? calc Uiso 0.11700
C17 C 0.3430(7) 0.6458(7) 0.4034(7) 1.000 6 a ? d Uani 0.090(3)
H17 H 0.3099 0.6624 0.4279 1.000 6 a ? calc Uiso 0.10800
C18 C 0.4636(9) 0.7029(10) 0.2477(9) 1.000 6 a ? d Uani 0.121(5)
H18A H 0.5257 0.7265 0.2493 1.000 6 a ? calc Uiso 0.18100
H18B H 0.4514 0.7490 0.2389 1.000 6 a ? calc Uiso 0.18100
H18C H 0.4392 0.6597 0.2147 1.000 6 a ? calc Uiso 0.18100
C19 C 0.0585(9) 0.6216(9) 0.5377(9) 1.000 6 a ? d Uani 0.107(4)
H19A H 0.0116 0.5973 0.5680 1.000 6 a ? calc Uiso 0.16000
H19B H 0.0393 0.6373 0.4998 1.000 6 a ? calc Uiso 0.16000
H19C H 0.1075 0.6726 0.5554 1.000 6 a ? calc Uiso 0.16000
C20 C 0.0508(9) 0.5545(10) 0.6707(8) 1.000 6 a ? d Uani 0.120(5)
H20A H 0.0942 0.6152 0.6671 1.000 6 a ? calc Uiso 0.18100
H20B H 0.0446 0.5370 0.7144 1.000 6 a ? calc Uiso 0.18100
H20C H -0.0040 0.5456 0.6550 1.000 6 a ? calc Uiso 0.18100
C21 C 0.0849(12) 0.4083(15) 0.7188(9) 1.000 6 a ? d Uani 0.143(4)
H21A H 0.0680 0.3471 0.7149 1.000 6 a ? calc Uiso 0.17100
H21B H 0.0390 0.4115 0.7417 1.000 6 a ? calc Uiso 0.17100
C22 C 0.1686(12) 0.4551(14) 0.7561(9) 1.000 6 a ? d Uani 0.143(4)
H22A H 0.2143 0.4523 0.7335 1.000 6 a ? calc Uiso 0.21400
H22B H 0.1605 0.4278 0.7968 1.000 6 a ? calc Uiso 0.21400
H22C H 0.1842 0.5151 0.7617 1.000 6 a ? calc Uiso 0.21400
C23 C 0.1415(16) 0.3434(15) 0.6063(8) 1.000 6 a ? d Uani 0.136(7)
H23A H 0.1176 0.3049 0.5706 1.000 6 a ? calc Uiso 0.20400
H23B H 0.1202 0.3103 0.6448 1.000 6 a ? calc Uiso 0.20400
H23C H 0.2042 0.3713 0.6053 1.000 6 a ? calc Uiso 0.20400
C24 C -0.0315(13) 0.2611(15) 0.3787(12) 1.000 6 a ? d Uani 0.145(2)
H24A H -0.0108 0.3169 0.3579 1.000 6 a ? calc Uiso 0.17500
H24B H 0.0010 0.2350 0.3612 1.000 6 a ? calc Uiso 0.17500
C25 C -0.1221(13) 0.2058(12) 0.3634(9) 1.000 6 a ? d Uani 0.134(3)
C26 C -0.1492(13) 0.1232(15) 0.3393(12) 1.000 6 a ? d Uani 0.145(2)
C27 C -0.2323(14) 0.0823(15) 0.3017(12) 1.000 6 a ? d Uani 0.145(2)
H27A H -0.2753 0.0253 0.3177 1.000 6 a ? calc Uiso 0.17500
H27B H -0.2226 0.0789 0.2567 1.000 6 a ? calc Uiso 0.17500
C28 C -0.2553(15) 0.1557(15) 0.3179(12) 1.000 6 a ? d Uani 0.145(2)
H28 H -0.2982 0.1594 0.2907 1.000 6 a ? calc Uiso 0.17500
C29 C -0.2786(14) 0.1347(15) 0.3866(12) 1.000 6 a ? d Uani 0.145(2)
H29A H -0.3190 0.1541 0.3994 1.000 6 a ? calc Uiso 0.17500
H29B H -0.3068 0.0721 0.3932 1.000 6 a ? calc Uiso 0.17500
C30 C -0.2023(14) 0.1772(15) 0.4232(11) 1.000 6 a ? d Uani 0.145(2)
H30A H -0.1996 0.1383 0.4544 1.000 6 a ? calc Uiso 0.17500
H30B H -0.1971 0.2284 0.4443 1.000 6 a ? calc Uiso 0.17500
C31 C -0.1751(11) 0.2325(9) 0.3269(4) 1.000 6 a ? d Uani 0.134(3)
C32 C -0.1730(12) 0.3179(9) 0.3376(11) 1.000 6 a ? d Uani 0.134(3)
H32A H -0.1286 0.3521 0.3682 1.000 6 a ? calc Uiso 0.20000
H32B H -0.2288 0.3065 0.3532 1.000 6 a ? calc Uiso 0.20000
H32C H -0.1604 0.3495 0.2984 1.000 6 a ? calc Uiso 0.20000
C33 C -0.1301(11) 0.2396(12) 0.2645(3) 1.000 6 a ? d Uani 0.134(3)
H33A H -0.0725 0.2899 0.2652 1.000 6 a ? calc Uiso 0.20000
H33B H -0.1632 0.2454 0.2306 1.000 6 a ? calc Uiso 0.20000
H33C H -0.1260 0.1880 0.2579 1.000 6 a ? calc Uiso 0.20000
B1 B 0.1421(6) 0.4325(7) 0.4850(5) 1.000 6 a ? d Uani 0.065(2)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . . 1.439(8) no
S1 O2 . . 1.409(7) no
S1 N3 . . 1.598(8) no
S1 C12 . . 1.788(10) no
S2 O3 . . 1.410(8) no
S2 O4 . . 1.430(9) no
S2 N4 . . 1.605(7) no
S2 C24 . . 1.79(3) no
O5 C26 . . 1.375(13) no
N1 C1 . . 1.336(14) no
N1 C4 . . 1.353(13) no
N1 B1 . . 1.539(14) no
N2 C6 . . 1.417(12) no
N2 C9 . . 1.336(17) no
N2 B1 . . 1.573(10) no
N3 C10 . . 1.449(10) no
N3 B1 . . 1.543(11) no
N4 C11 . . 1.470(12) no
N4 B1 . . 1.529(12) no
C1 H1 . . 0.9500 no
C1 C2 . . 1.374(19) no
C2 H2 . . 0.9500 no
C2 C3 . . 1.37(2) no
C3 H3 . . 0.9500 no
C3 C4 . . 1.397(18) no
C4 C5 . . 1.418(17) no
C5 C6 . . 1.350(17) no
C5 C19 . . 1.504(13) no
C6 C7 . . 1.449(16) no
C7 C8 . . 1.26(3) no
C7 C20 . . 1.495(13) no
C8 C9 . . 1.48(2) no
C8 C21 . . 1.51(3) no
C9 C23 . . 1.41(2) no
C10 H10A . . 0.9900 no
C10 H10B . . 0.9900 no
C10 C11 . . 1.481(14) no
C11 H11A . . 0.9900 no
C11 H11B . . 0.9900 no
C12 C13 . . 1.380(13) no
C12 C17 . . 1.367(15) no
C13 H13 . . 0.9500 no
C13 C14 . . 1.375(16) no
C14 H14 . . 0.9500 no
C14 C15 . . 1.436(16) no
C15 C16 . . 1.40(2) no
C15 C18 . . 1.52(2) no
C16 H16 . . 0.9500 no
C16 C17 . . 1.37(2) no
C17 H17 . . 0.9500 no
C18 H18A . . 0.9800 no
C18 H18B . . 0.9800 no
C18 H18C . . 0.9800 no
C19 H19A . . 0.9800 no
C19 H19B . . 0.9800 no
C19 H19C . . 0.9800 no
C20 H20A . . 0.9800 no
C20 H20B . . 0.9800 no
C20 H20C . . 0.9800 no
C21 H21A . . 0.9900 no
C21 H21B . . 0.9900 no
C21 C22 . . 1.537(13) no
C22 H22A . . 0.9800 no
C22 H22B . . 0.9800 no
C22 H22C . . 0.9800 no
C23 H23A . . 0.9800 no
C23 H23B . . 0.9800 no
C23 H23C . . 0.9800 no
C24 H24A . . 0.9900 no
C24 H24B . . 0.9900 no
C24 C25 . . 1.46(3) no
C25 C26 . . 1.41(3) no
C25 C30 . . 1.81(3) no
C25 C31 . . 1.49(2) no
C26 C27 . . 1.53(3) no
C27 H27A . . 0.9900 no
C27 H27B . . 0.9900 no
C27 C28 . . 1.61(3) no
C28 H28 . . 1.0000 no
C28 C29 . . 1.53(3) no
C28 C31 . . 1.43(3) no
C29 H29A . . 0.9900 no
C29 H29B . . 0.9900 no
C29 C30 . . 1.43(3) no
C30 H30A . . 0.9900 no
C30 H30B . . 0.9900 no
C31 C32 . . 1.5398(15) no
C31 C33 . . 1.5406(15) no
C32 H32A . . 0.9800 no
C32 H32B . . 0.9800 no
C32 H32C . . 0.9800 no
C33 H33A . . 0.9800 no
C33 H33B . . 0.9800 no
C33 H33C . . 0.9800 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 N3 . . . 106.7(5) no
O1 S1 C12 . . . 107.3(4) no
O2 S1 O1 . . . 119.6(5) no
O2 S1 N3 . . . 108.4(4) no
O2 S1 C12 . . . 107.7(6) no
N3 S1 C12 . . . 106.4(4) no
O3 S2 O4 . . . 117.3(6) no
O3 S2 N4 . . . 107.9(4) no
O3 S2 C24 . . . 110.5(8) no
O4 S2 N4 . . . 110.8(5) no
O4 S2 C24 . . . 104.9(9) no
N4 S2 C24 . . . 104.7(8) no
C1 N1 C4 . . . 106.4(9) no
C1 N1 B1 . . . 125.4(8) no
C4 N1 B1 . . . 128.2(8) no
C6 N2 B1 . . . 124.4(9) no
C9 N2 C6 . . . 109.0(8) no
C9 N2 B1 . . . 126.6(8) no
C10 N3 S1 . . . 119.9(6) no
C10 N3 B1 . . . 111.8(7) no
B1 N3 S1 . . . 125.5(6) no
C11 N4 S2 . . . 120.4(6) no
C11 N4 B1 . . . 114.5(7) no
B1 N4 S2 . . . 124.7(5) no
N1 C1 H1 . . . 123.60 no
N1 C1 C2 . . . 112.9(13) no
C2 C1 H1 . . . 123.60 no
C1 C2 H2 . . . 128.10 no
C3 C2 C1 . . . 103.7(13) no
C3 C2 H2 . . . 128.10 no
C2 C3 H3 . . . 125.50 no
C2 C3 C4 . . . 109.0(12) no
C4 C3 H3 . . . 125.50 no
N1 C4 C3 . . . 107.9(11) no
N1 C4 C5 . . . 119.7(10) no
C3 C4 C5 . . . 132.3(12) no
C4 C5 C19 . . . 117.3(12) no
C6 C5 C4 . . . 121.4(9) no
C6 C5 C19 . . . 121.3(12) no
N2 C6 C7 . . . 106.(1) no
C5 C6 N2 . . . 121.1(9) no
C5 C6 C7 . . . 132.8(10) no
C6 C7 C20 . . . 125.8(15) no
C8 C7 C6 . . . 108.3(12) no
C8 C7 C20 . . . 125.9(16) no
C7 C8 C9 . . . 110.7(16) no
C7 C8 C21 . . . 132.6(18) no
C9 C8 C21 . . . 117.(2) no
N2 C9 C8 . . . 105.9(14) no
N2 C9 C23 . . . 123.9(10) no
C23 C9 C8 . . . 130.0(15) no
N3 C10 H10A . . . 110.30 no
N3 C10 H10B . . . 110.30 no
N3 C10 C11 . . . 106.9(7) no
H10A C10 H10B . . . 108.60 no
C11 C10 H10A . . . 110.30 no
C11 C10 H10B . . . 110.30 no
N4 C11 C10 . . . 103.7(8) no
N4 C11 H11A . . . 111.00 no
N4 C11 H11B . . . 111.00 no
C10 C11 H11A . . . 111.00 no
C10 C11 H11B . . . 111.00 no
H11A C11 H11B . . . 109.00 no
C13 C12 S1 . . . 118.9(7) no
C17 C12 S1 . . . 119.6(8) no
C17 C12 C13 . . . 121.5(10) no
C12 C13 H13 . . . 119.90 no
C14 C13 C12 . . . 120.2(9) no
C14 C13 H13 . . . 119.90 no
C13 C14 H14 . . . 120.10 no
C13 C14 C15 . . . 119.9(10) no
C15 C14 H14 . . . 120.10 no
C14 C15 C18 . . . 117.8(12) no
C16 C15 C14 . . . 116.8(11) no
C16 C15 C18 . . . 125.4(13) no
C15 C16 H16 . . . 118.60 no
C17 C16 C15 . . . 122.7(10) no
C17 C16 H16 . . . 118.60 no
C12 C17 C16 . . . 119.(1) no
C12 C17 H17 . . . 120.50 no
C16 C17 H17 . . . 120.50 no
C15 C18 H18A . . . 109.50 no
C15 C18 H18B . . . 109.50 no
C15 C18 H18C . . . 109.50 no
H18A C18 H18B . . . 109.50 no
H18A C18 H18C . . . 109.50 no
H18B C18 H18C . . . 109.50 no
C5 C19 H19A . . . 109.50 no
C5 C19 H19B . . . 109.50 no
C5 C19 H19C . . . 109.50 no
H19A C19 H19B . . . 109.50 no
H19A C19 H19C . . . 109.50 no
H19B C19 H19C . . . 109.50 no
C7 C20 H20A . . . 109.50 no
C7 C20 H20B . . . 109.50 no
C7 C20 H20C . . . 109.50 no
H20A C20 H20B . . . 109.50 no
H20A C20 H20C . . . 109.50 no
H20B C20 H20C . . . 109.50 no
C8 C21 H21A . . . 109.10 no
C8 C21 H21B . . . 109.10 no
C8 C21 C22 . . . 112.6(18) no
H21A C21 H21B . . . 107.80 no
C22 C21 H21A . . . 109.10 no
C22 C21 H21B . . . 109.10 no
C21 C22 H22A . . . 109.50 no
C21 C22 H22B . . . 109.50 no
C21 C22 H22C . . . 109.50 no
H22A C22 H22B . . . 109.50 no
H22A C22 H22C . . . 109.50 no
H22B C22 H22C . . . 109.50 no
C9 C23 H23A . . . 109.50 no
C9 C23 H23B . . . 109.50 no
C9 C23 H23C . . . 109.50 no
H23A C23 H23B . . . 109.50 no
H23A C23 H23C . . . 109.50 no
H23B C23 H23C . . . 109.50 no
S2 C24 H24A . . . 108.40 no
S2 C24 H24B . . . 108.40 no
H24A C24 H24B . . . 107.40 no
C25 C24 S2 . . . 115.6(17) no
C25 C24 H24A . . . 108.40 no
C25 C24 H24B . . . 108.40 no
C24 C25 C30 . . . 119.7(17) no
C24 C25 C31 . . . 125.2(17) no
C26 C25 C24 . . . 119.(2) no
C26 C25 C30 . . . 98.8(16) no
C26 C25 C31 . . . 102.0(15) no
C31 C25 C30 . . . 85.2(13) no
O5 C26 C25 . . . 117.5(18) no
O5 C26 C27 . . . 123.4(19) no
C25 C26 C27 . . . 116.2(17) no
C26 C27 H27A . . . 112.80 no
C26 C27 H27B . . . 112.80 no
C26 C27 C28 . . . 94.7(16) no
H27A C27 H27B . . . 110.30 no
C28 C27 H27A . . . 112.80 no
C28 C27 H27B . . . 112.80 no
C27 C28 H28 . . . 117.10 no
C29 C28 C27 . . . 99.(2) no
C29 C28 H28 . . . 117.10 no
C31 C28 C27 . . . 105.9(17) no
C31 C28 H28 . . . 117.10 no
C31 C28 C29 . . . 97.4(17) no
C28 C29 H29A . . . 109.90 no
C28 C29 H29B . . . 109.90 no
H29A C29 H29B . . . 108.30 no
C30 C29 C28 . . . 109.1(19) no
C30 C29 H29A . . . 109.90 no
C30 C29 H29B . . . 109.90 no
C25 C30 H30A . . . 111.70 no
C25 C30 H30B . . . 111.70 no
C29 C30 C25 . . . 100.4(17) no
C29 C30 H30A . . . 111.70 no
C29 C30 H30B . . . 111.70 no
H30A C30 H30B . . . 109.50 no
C25 C31 C32 . . . 123.1(15) no
C25 C31 C33 . . . 95.1(12) no
C28 C31 C25 . . . 105.0(15) no
C28 C31 C32 . . . 119.8(16) no
C28 C31 C33 . . . 101.4(14) no
C32 C31 C33 . . . 107.5(14) no
C31 C32 H32A . . . 109.50 no
C31 C32 H32B . . . 109.50 no
C31 C32 H32C . . . 109.50 no
H32A C32 H32B . . . 109.50 no
H32A C32 H32C . . . 109.50 no
H32B C32 H32C . . . 109.50 no
C31 C33 H33A . . . 109.50 no
C31 C33 H33B . . . 109.50 no
C31 C33 H33C . . . 109.50 no
H33A C33 H33B . . . 109.50 no
H33A C33 H33C . . . 109.50 no
H33B C33 H33C . . . 109.50 no
N1 B1 N2 . . . 105.1(7) no
N1 B1 N3 . . . 115.7(8) no
N3 B1 N2 . . . 111.3(7) no
N4 B1 N1 . . . 112.5(7) no
N4 B1 N2 . . . 114.8(8) no
N4 B1 N3 . . . 97.8(7) no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1 N3 C10 C11 . . . . 174.1(7) no
S1 N3 B1 N1 . . . . 55.4(9) no
S1 N3 B1 N2 . . . . -64.4(11) no
S1 N3 B1 N4 . . . . 175.0(6) no
S1 C12 C13 C14 . . . . -178.6(8) no
S1 C12 C17 C16 . . . . 179.8(9) no
S2 N4 C11 C10 . . . . 173.3(7) no
S2 N4 B1 N1 . . . . -65.0(9) no
S2 N4 B1 N2 . . . . 55.1(10) no
S2 N4 B1 N3 . . . . 172.9(6) no
S2 C24 C25 C26 . . . . -110.(2) no
S2 C24 C25 C30 . . . . 11.(3) no
S2 C24 C25 C31 . . . . 117.2(19) no
O1 S1 N3 C10 . . . . -49.4(9) no
O1 S1 N3 B1 . . . . 151.0(7) no
O1 S1 C12 C13 . . . . 32.6(8) no
O1 S1 C12 C17 . . . . -148.2(8) no
O2 S1 N3 C10 . . . . -179.5(8) no
O2 S1 N3 B1 . . . . 20.9(9) no
O2 S1 C12 C13 . . . . 162.7(8) no
O2 S1 C12 C17 . . . . -18.1(9) no
O3 S2 N4 C11 . . . . 168.1(8) no
O3 S2 N4 B1 . . . . -3.9(9) no
O3 S2 C24 C25 . . . . -65.3(19) no
O4 S2 N4 C11 . . . . 38.4(9) no
O4 S2 N4 B1 . . . . -133.5(8) no
O4 S2 C24 C25 . . . . 62.0(18) no
O5 C26 C27 C28 . . . . -168.(2) no
N1 C1 C2 C3 . . . . -2.7(16) no
N1 C4 C5 C6 . . . . 0.0(14) no
N1 C4 C5 C19 . . . . 179.1(9) no
N2 C6 C7 C8 . . . . 0.1(16) no
N2 C6 C7 C20 . . . . 180.(1) no
N3 S1 C12 C13 . . . . -81.3(8) no
N3 S1 C12 C17 . . . . 97.9(8) no
N3 C10 C11 N4 . . . . 22.0(11) no
N4 S2 C24 C25 . . . . 178.7(15) no
C1 N1 C4 C3 . . . . 0.8(11) no
C1 N1 C4 C5 . . . . 177.2(10) no
C1 N1 B1 N2 . . . . -175.2(9) no
C1 N1 B1 N3 . . . . 61.6(12) no
C1 N1 B1 N4 . . . . -49.6(11) no
C1 C2 C3 C4 . . . . 3.0(16) no
C2 C3 C4 N1 . . . . -2.5(14) no
C2 C3 C4 C5 . . . . -178.2(12) no
C3 C4 C5 C6 . . . . 175.3(12) no
C3 C4 C5 C19 . . . . -5.6(18) no
C4 N1 C1 C2 . . . . 1.2(13) no
C4 N1 B1 N2 . . . . 3.9(11) no
C4 N1 B1 N3 . . . . -119.3(9) no
C4 N1 B1 N4 . . . . 129.5(9) no
C4 C5 C6 N2 . . . . -0.7(14) no
C4 C5 C6 C7 . . . . -179.9(10) no
C5 C6 C7 C8 . . . . 179.4(15) no
C5 C6 C7 C20 . . . . -0.7(18) no
C6 N2 C9 C8 . . . . -1.6(15) no
C6 N2 C9 C23 . . . . -177.4(16) no
C6 N2 B1 N1 . . . . -4.4(11) no
C6 N2 B1 N3 . . . . 121.5(9) no
C6 N2 B1 N4 . . . . -128.5(9) no
C6 C7 C8 C9 . . . . -1.(2) no
C6 C7 C8 C21 . . . . -176.(2) no
C7 C8 C9 N2 . . . . 2.(2) no
C7 C8 C9 C23 . . . . 177.2(19) no
C7 C8 C21 C22 . . . . -93.(3) no
C9 N2 C6 C5 . . . . -178.4(10) no
C9 N2 C6 C7 . . . . 1.0(11) no
C9 N2 B1 N1 . . . . 177.6(10) no
C9 N2 B1 N3 . . . . -56.5(14) no
C9 N2 B1 N4 . . . . 53.4(13) no
C9 C8 C21 C22 . . . . 93.(2) no
C10 N3 B1 N1 . . . . -105.6(9) no
C10 N3 B1 N2 . . . . 134.6(9) no
C10 N3 B1 N4 . . . . 14.(1) no
C11 N4 B1 N1 . . . . 122.6(8) no
C11 N4 B1 N2 . . . . -117.3(9) no
C11 N4 B1 N3 . . . . 0.5(10) no
C12 S1 N3 C10 . . . . 64.9(8) no
C12 S1 N3 B1 . . . . -94.7(7) no
C12 C13 C14 C15 . . . . -1.6(15) no
C13 C12 C17 C16 . . . . -1.0(16) no
C13 C14 C15 C16 . . . . -0.2(15) no
C13 C14 C15 C18 . . . . 179.3(11) no
C14 C15 C16 C17 . . . . 1.4(17) no
C15 C16 C17 C12 . . . . -0.9(18) no
C17 C12 C13 C14 . . . . 2.2(15) no
C18 C15 C16 C17 . . . . -178.0(12) no
C19 C5 C6 N2 . . . . -179.7(9) no
C19 C5 C6 C7 . . . . 1.1(17) no
C20 C7 C8 C9 . . . . 179.0(12) no
C20 C7 C8 C21 . . . . 4.(4) no
C21 C8 C9 N2 . . . . 177.7(16) no
C21 C8 C9 C23 . . . . -7.(3) no
C24 S2 N4 C11 . . . . -74.2(11) no
C24 S2 N4 B1 . . . . 113.9(11) no
C24 C25 C26 O5 . . . . 4.(3) no
C24 C25 C26 C27 . . . . -157.(2) no
C24 C25 C30 C29 . . . . 172.(2) no
C24 C25 C31 C28 . . . . 174.(2) no
C24 C25 C31 C32 . . . . -44.(3) no
C24 C25 C31 C33 . . . . 70.(2) no
C25 C26 C27 C28 . . . . -8.(2) no
C26 C25 C30 C29 . . . . -57.(2) no
C26 C25 C31 C28 . . . . 35.(2) no
C26 C25 C31 C32 . . . . 176.9(17) no
C26 C25 C31 C33 . . . . -68.3(18) no
C26 C27 C28 C29 . . . . -70.8(19) no
C26 C27 C28 C31 . . . . 30.(2) no
C27 C28 C29 C30 . . . . 86.(2) no
C27 C28 C31 C25 . . . . -42.(2) no
C27 C28 C31 C32 . . . . 174.7(17) no
C27 C28 C31 C33 . . . . 57.(2) no
C28 C29 C30 C25 . . . . -15.(2) no
C29 C28 C31 C25 . . . . 60.0(19) no
C29 C28 C31 C32 . . . . -84.(2) no
C29 C28 C31 C33 . . . . 158.5(16) no
C30 C25 C26 O5 . . . . -127.(2) no
C30 C25 C26 C27 . . . . 72.(2) no
C30 C25 C31 C28 . . . . -63.0(15) no
C30 C25 C31 C32 . . . . 78.9(18) no
C30 C25 C31 C33 . . . . -166.3(13) no
C31 C25 C26 O5 . . . . 146.1(19) no
C31 C25 C26 C27 . . . . -15.(3) no
C31 C25 C30 C29 . . . . 44.2(18) no
C31 C28 C29 C30 . . . . -22.(2) no
B1 N1 C1 C2 . . . . -179.6(10) no
B1 N1 C4 C3 . . . . -178.4(9) no
B1 N1 C4 C5 . . . . -2.1(14) no
B1 N2 C6 C5 . . . . 3.3(13) no
B1 N2 C6 C7 . . . . -177.3(8) no
B1 N2 C9 C8 . . . . 176.7(12) no
B1 N2 C9 C23 . . . . 1.(2) no
B1 N3 C10 C11 . . . . -23.7(12) no
B1 N4 C11 C10 . . . . -14.0(11) no
_refine_special_details          SQUEEZE
