#------------------------------------------------------------------------------
#$Date: 2021-01-04 05:11:55 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4135403
loop_
_publ_author_name
'Saal, Fridolin'
'Zhang, Fangyuan'
'Holzapfel, Marco'
'Stolte, Matthias'
'Michail, Evripidis'
'Moos, Michael'
'Schmiedel, Alexander'
'Krause, Ana-Maria'
'Lambert, Christoph'
'Würthner, Frank'
'Ravat, Prince'
_publ_section_title
;
 [n]Helicene Diimides (n = 5, 6, and 7): Through-Bond versus
 Through-Space Conjugation.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              21298
_journal_page_last               21303
_journal_paper_doi               10.1021/jacs.0c11053
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C38 H34 Cl6 N2 O6'
_chemical_formula_weight         827.370
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2020-06-23
_audit_creation_method           SHELXL-2018/3
_audit_update_record             2020-06-23
_cell_angle_alpha                94.218(7)
_cell_angle_beta                 105.721(7)
_cell_angle_gamma                114.863(5)
_cell_formula_units_Z            2
_cell_length_a                   11.6432(11)
_cell_length_b                   12.2106(10)
_cell_length_c                   15.1043(16)
_cell_volume                     1831.8(3)
_refine_ls_R_factor_all          0.055
_cod_data_source_file            ja0c11053_si_003.cif
_cod_data_source_block           S_HDI_a
_cod_depositor_comments
'Adding full bibliography for 4135403--4135404.cif.'
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4135403
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
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
C1 C 0.3163(2) 0.2164(2) 0.3120(1) 1.000 2 i ? d Uani 0.0212(4)
C2 C 0.3061(2) 0.3118(2) 0.3710(1) 1.000 2 i ? d Uani 0.0207(4)
C3 C 0.2464(2) 0.2800(2) 0.4378(1) 1.000 2 i ? d Uani 0.0202(4)
H3 H 0.2176 0.1985 0.4485 1.000 2 i ? calc Uiso 0.02400
C4 C 0.2265(2) 0.3670(2) 0.4916(1) 1.000 2 i ? d Uani 0.0193(4)
C5 C 0.1706(2) 0.3328(2) 0.5642(1) 1.000 2 i ? d Uani 0.0201(4)
H5 H 0.1480 0.2527 0.5770 1.000 2 i ? calc Uiso 0.02400
C6 C 0.1494(2) 0.4146(2) 0.6155(1) 1.000 2 i ? d Uani 0.0205(4)
H6 H 0.1259 0.3970 0.6702 1.000 2 i ? calc Uiso 0.02500
C7 C 0.1626(2) 0.5270(2) 0.5870(1) 1.000 2 i ? d Uani 0.0191(4)
C8 C 0.1276(2) 0.6057(2) 0.6359(1) 1.000 2 i ? d Uani 0.0200(4)
H8 H 0.0975 0.5830 0.6874 1.000 2 i ? calc Uiso 0.02400
C9 C 0.1366(2) 0.7133(2) 0.6104(1) 1.000 2 i ? d Uani 0.0195(4)
C10 C 0.1044(2) 0.7945(2) 0.6660(1) 1.000 2 i ? d Uani 0.0217(4)
C11 C 0.1454(2) 0.9359(2) 0.5562(1) 1.000 2 i ? d Uani 0.0213(4)
C12 C 0.1634(2) 0.8477(2) 0.4963(1) 1.000 2 i ? d Uani 0.0198(4)
C13 C 0.1656(2) 0.7409(2) 0.5262(1) 1.000 2 i ? d Uani 0.0184(4)
C14 C 0.1876(2) 0.6582(2) 0.4705(1) 1.000 2 i ? d Uani 0.0184(4)
C15 C 0.1777(2) 0.6730(2) 0.3760(1) 1.000 2 i ? d Uani 0.0195(4)
C16 C 0.1745(2) 0.7778(2) 0.3472(1) 1.000 2 i ? d Uani 0.0211(4)
H16 H 0.1740 0.7885 0.2854 1.000 2 i ? calc Uiso 0.02500
C17 C 0.1719(2) 0.8669(2) 0.4087(1) 1.000 2 i ? d Uani 0.0210(4)
H17 H 0.1760 0.9410 0.3905 1.000 2 i ? calc Uiso 0.02500
C18 C 0.2071(2) 0.5590(2) 0.5092(1) 1.000 2 i ? d Uani 0.0186(4)
C19 C 0.2635(2) 0.4878(2) 0.4734(1) 1.000 2 i ? d Uani 0.0191(4)
C20 C 0.3557(2) 0.5278(2) 0.4203(1) 1.000 2 i ? d Uani 0.0189(4)
C21 C 0.3683(2) 0.4386(2) 0.3643(1) 1.000 2 i ? d Uani 0.0196(4)
C22 C 0.4460(2) 0.4730(2) 0.3043(1) 1.000 2 i ? d Uani 0.0210(4)
C23 C 0.5171(2) 0.5964(2) 0.3038(1) 1.000 2 i ? d Uani 0.0224(4)
H23 H 0.5651 0.6191 0.2609 1.000 2 i ? calc Uiso 0.02700
C24 C 0.5186(2) 0.6876(2) 0.3660(1) 1.000 2 i ? d Uani 0.0217(4)
H24 H 0.5713 0.7724 0.3676 1.000 2 i ? calc Uiso 0.02600
C25 C 0.4430(2) 0.6543(2) 0.4256(1) 1.000 2 i ? d Uani 0.0197(4)
C26 C 0.4551(2) 0.3793(2) 0.2434(1) 1.000 2 i ? d Uani 0.0225(4)
C27 C 0.1690(2) 0.5897(2) 0.2241(2) 1.000 2 i ? d Uani 0.0297(4)
H27A H 0.0917 0.6004 0.1888 1.000 2 i ? calc Uiso 0.04500
H27B H 0.1658 0.5154 0.1916 1.000 2 i ? calc Uiso 0.04500
H27C H 0.2522 0.6620 0.2284 1.000 2 i ? calc Uiso 0.04500
C28 C 0.5213(2) 0.8657(2) 0.4956(2) 1.000 2 i ? d Uani 0.0246(4)
H28A H 0.4787 0.8829 0.4366 1.000 2 i ? calc Uiso 0.03700
H28B H 0.6148 0.8876 0.5021 1.000 2 i ? calc Uiso 0.03700
H28C H 0.5186 0.9146 0.5487 1.000 2 i ? calc Uiso 0.03700
C29 C 0.4013(2) 0.1624(2) 0.1922(1) 1.000 2 i ? d Uani 0.0232(4)
H29A H 0.3915 0.1790 0.1281 1.000 2 i ? calc Uiso 0.02800
H29B H 0.3280 0.0797 0.1869 1.000 2 i ? calc Uiso 0.02800
C30 C 0.5361(2) 0.1622(2) 0.2336(2) 1.000 2 i ? d Uani 0.0288(4)
H30A H 0.5570 0.1683 0.3023 1.000 2 i ? calc Uiso 0.03500
H30B H 0.6073 0.2356 0.2233 1.000 2 i ? calc Uiso 0.03500
C31 C 0.5359(2) 0.0451(2) 0.1891(2) 1.000 2 i ? d Uani 0.0310(5)
H31A H 0.4890 0.0255 0.1204 1.000 2 i ? calc Uiso 0.03700
H31B H 0.6297 0.0613 0.1993 1.000 2 i ? calc Uiso 0.03700
C32 C 0.4683(4) -0.0655(3) 0.2291(3) 1.000 2 i ? d Uani 0.0613(10)
H32A H 0.4683 -0.1381 0.1966 1.000 2 i ? calc Uiso 0.09200
H32B H 0.3756 -0.0815 0.2200 1.000 2 i ? calc Uiso 0.09200
H32C H 0.5174 -0.0486 0.2965 1.000 2 i ? calc Uiso 0.09200
C33 C 0.0718(2) 0.9807(2) 0.6867(2) 1.000 2 i ? d Uani 0.0243(4)
H33A H 0.0052 0.9291 0.7145 1.000 2 i ? calc Uiso 0.02900
H33B H 0.0287 1.0185 0.6420 1.000 2 i ? calc Uiso 0.02900
C34 C 0.1906(2) 1.0826(2) 0.7646(2) 1.000 2 i ? d Uani 0.0321(5)
H34A H 0.2574 1.1356 0.7375 1.000 2 i ? calc Uiso 0.03800
H34B H 0.2341 1.0458 0.8102 1.000 2 i ? calc Uiso 0.03800
C35 C 0.1443(3) 1.1618(3) 0.8159(2) 1.000 2 i ? d Uani 0.0536(8)
H35A H 0.1092 1.2047 0.7712 1.000 2 i ? calc Uiso 0.06400
H35B H 0.0699 1.1067 0.8361 1.000 2 i ? calc Uiso 0.06400
C36 C 0.2548(4) 1.2565(3) 0.9008(3) 1.000 2 i ? d Uani 0.0703(11)
H36A H 0.3210 1.3206 0.8802 1.000 2 i ? calc Uiso 0.10500
H36B H 0.2987 1.2163 0.9412 1.000 2 i ? calc Uiso 0.10500
H36C H 0.2167 1.2943 0.9361 1.000 2 i ? calc Uiso 0.10500
Cl1A Cl 0.6398(2) 0.4417(1) -0.0646(1) 0.764(6) 2 i ? d Uani 0.0428(4)
Cl2A Cl 0.6041(3) 0.2300(2) 0.0147(2) 0.764(6) 2 i ? d Uani 0.0649(5)
Cl3A Cl 0.8087(1) 0.4707(2) 0.1253(1) 0.764(6) 2 i ? d Uani 0.0538(4)
C37A C 0.6469(6) 0.3886(4) 0.0419(3) 0.764(6) 2 i ? d Uani 0.0353(10)
H37A H 0.5805 0.3989 0.0676 0.764(6) 2 i ? calc Uiso 0.04200
Cl1B Cl 0.6203(7) 0.4730(9) -0.0516(5) 0.236(6) 2 i ? d Uani 0.086(2)
Cl2B Cl 0.5203(11) 0.2073(4) -0.0132(4) 0.236(6) 2 i ? d Uani 0.072(2)
Cl3B Cl 0.7804(8) 0.4099(10) 0.0994(6) 0.236(6) 2 i ? d Uani 0.0739(17)
C37B C 0.6173(11) 0.3696(7) 0.0245(10) 0.236(6) 2 i ? d Uani 0.037(5)
H37B H 0.5755 0.3910 0.0684 0.236(6) 2 i ? calc Uiso 0.04400
Cl4A Cl -0.1060(2) 0.7727(2) 0.8837(1) 0.672(15) 2 i ? d Uani 0.0447(7)
Cl5A Cl 0.0418(4) 0.6799(4) 1.0123(3) 0.672(15) 2 i ? d Uani 0.0649(10)
Cl6A Cl 0.1796(5) 0.9278(4) 0.9891(3) 0.672(15) 2 i ? d Uani 0.0963(18)
C38A C 0.0530(5) 0.7799(5) 0.9337(5) 0.672(15) 2 i ? d Uani 0.0368(6)
H38A H 0.0769 0.7488 0.8818 0.672(15) 2 i ? calc Uiso 0.04400
Cl4B Cl -0.0850(13) 0.826(3) 0.8968(10) 0.328(15) 2 i ? d Uani 0.128(4)
Cl5B Cl 0.0202(10) 0.6720(6) 1.0004(6) 0.328(15) 2 i ? d Uani 0.070(2)
Cl6B Cl 0.1786(5) 0.9262(4) 0.9937(5) 0.328(15) 2 i ? d Uani 0.056(2)
C38B C 0.0441(10) 0.7839(8) 0.9317(10) 0.328(15) 2 i ? d Uani 0.0368(6)
H38B H 0.0604 0.7552 0.8747 0.328(15) 2 i ? calc Uiso 0.04400
N1 N 0.3890(2) 0.2561(2) 0.2506(1) 1.000 2 i ? d Uani 0.0219(3)
N2 N 0.1083(2) 0.9004(2) 0.6344(1) 1.000 2 i ? d Uani 0.0217(3)
O1 O 0.2639(2) 0.1075(1) 0.3154(1) 1.000 2 i ? d Uani 0.0258(3)
O2 O 0.0756(2) 0.7717(1) 0.7368(1) 1.000 2 i ? d Uani 0.0281(3)
O3 O 0.1592(2) 1.0366(1) 0.5391(1) 1.000 2 i ? d Uani 0.0259(3)
O4 O 0.5171(2) 0.4048(1) 0.1879(1) 1.000 2 i ? d Uani 0.0292(3)
O5 O 0.1650(1) 0.5768(1) 0.3169(1) 1.000 2 i ? d Uani 0.0218(3)
O6 O 0.4505(1) 0.7368(1) 0.4945(1) 1.000 2 i ? d Uani 0.0209(3)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
C ? 1.200
H ? 1.200
Cl ? 1.200
N ? 1.200
O ? 1.200
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 C1 N1 . . . 120.62(18) no
O1 C1 C2 . . . 122.42(18) no
N1 C1 C2 . . . 116.95(17) no
C3 C2 C21 . . . 119.76(18) no
C3 C2 C1 . . . 119.37(17) no
C21 C2 C1 . . . 120.65(18) no
C2 C3 C4 . . . 121.11(17) no
C2 C3 H3 . . . 119.40 no
C4 C3 H3 . . . 119.40 no
C19 C4 C3 . . . 120.05(18) no
C19 C4 C5 . . . 120.33(17) no
C3 C4 C5 . . . 119.62(17) no
C6 C5 C4 . . . 120.22(17) no
C6 C5 H5 . . . 119.90 no
C4 C5 H5 . . . 119.90 no
C5 C6 C7 . . . 119.90(18) no
C5 C6 H6 . . . 120.10 no
C7 C6 H6 . . . 120.10 no
C8 C7 C18 . . . 120.15(17) no
C8 C7 C6 . . . 119.10(18) no
C18 C7 C6 . . . 120.73(17) no
C9 C8 C7 . . . 121.31(18) no
C9 C8 H8 . . . 119.30 no
C7 C8 H8 . . . 119.30 no
C8 C9 C13 . . . 119.79(17) no
C8 C9 C10 . . . 119.22(18) no
C13 C9 C10 . . . 120.76(17) no
O2 C10 N2 . . . 120.46(18) no
O2 C10 C9 . . . 122.39(18) no
N2 C10 C9 . . . 117.15(17) no
O3 C11 N2 . . . 119.71(18) no
O3 C11 C12 . . . 122.65(19) no
N2 C11 C12 . . . 117.63(17) no
C17 C12 C13 . . . 120.22(18) no
C17 C12 C11 . . . 119.35(17) no
C13 C12 C11 . . . 120.37(18) no
C14 C13 C12 . . . 120.54(18) no
C14 C13 C9 . . . 120.14(17) no
C12 C13 C9 . . . 119.19(17) no
C13 C14 C15 . . . 116.38(17) no
C13 C14 C18 . . . 118.81(17) no
C15 C14 C18 . . . 124.59(17) no
O5 C15 C16 . . . 123.09(18) no
O5 C15 C14 . . . 115.62(16) no
C16 C15 C14 . . . 121.21(17) no
C15 C16 C17 . . . 120.14(18) no
C15 C16 H16 . . . 119.90 no
C17 C16 H16 . . . 119.90 no
C12 C17 C16 . . . 120.05(17) no
C12 C17 H17 . . . 120.00 no
C16 C17 H17 . . . 120.00 no
C7 C18 C19 . . . 117.26(17) no
C7 C18 C14 . . . 117.19(17) no
C19 C18 C14 . . . 125.51(17) no
C4 C19 C18 . . . 117.46(17) no
C4 C19 C20 . . . 116.41(17) no
C18 C19 C20 . . . 126.12(17) no
C21 C20 C25 . . . 116.48(17) no
C21 C20 C19 . . . 119.40(17) no
C25 C20 C19 . . . 123.98(17) no
C20 C21 C22 . . . 121.00(17) no
C20 C21 C2 . . . 119.71(18) no
C22 C21 C2 . . . 119.24(18) no
C23 C22 C21 . . . 119.91(18) no
C23 C22 C26 . . . 119.13(18) no
C21 C22 C26 . . . 120.94(18) no
C22 C23 C24 . . . 120.34(18) no
C22 C23 H23 . . . 119.80 no
C24 C23 H23 . . . 119.80 no
C25 C24 C23 . . . 119.90(18) no
C25 C24 H24 . . . 120.10 no
C23 C24 H24 . . . 120.10 no
O6 C25 C24 . . . 123.20(17) no
O6 C25 C20 . . . 115.39(17) no
C24 C25 C20 . . . 121.35(18) no
O4 C26 N1 . . . 119.73(18) no
O4 C26 C22 . . . 122.91(18) no
N1 C26 C22 . . . 117.36(17) no
O5 C27 H27A . . . 109.50 no
O5 C27 H27B . . . 109.50 no
H27A C27 H27B . . . 109.50 no
O5 C27 H27C . . . 109.50 no
H27A C27 H27C . . . 109.50 no
H27B C27 H27C . . . 109.50 no
O6 C28 H28A . . . 109.50 no
O6 C28 H28B . . . 109.50 no
H28A C28 H28B . . . 109.50 no
O6 C28 H28C . . . 109.50 no
H28A C28 H28C . . . 109.50 no
H28B C28 H28C . . . 109.50 no
N1 C29 C30 . . . 111.81(16) no
N1 C29 H29A . . . 109.30 no
C30 C29 H29A . . . 109.30 no
N1 C29 H29B . . . 109.30 no
C30 C29 H29B . . . 109.30 no
H29A C29 H29B . . . 107.90 no
C29 C30 C31 . . . 111.95(18) no
C29 C30 H30A . . . 109.20 no
C31 C30 H30A . . . 109.20 no
C29 C30 H30B . . . 109.20 no
C31 C30 H30B . . . 109.20 no
H30A C30 H30B . . . 107.90 no
C32 C31 C30 . . . 113.0(2) no
C32 C31 H31A . . . 109.00 no
C30 C31 H31A . . . 109.00 no
C32 C31 H31B . . . 109.00 no
C30 C31 H31B . . . 109.00 no
H31A C31 H31B . . . 107.80 no
C31 C32 H32A . . . 109.50 no
C31 C32 H32B . . . 109.50 no
H32A C32 H32B . . . 109.50 no
C31 C32 H32C . . . 109.50 no
H32A C32 H32C . . . 109.50 no
H32B C32 H32C . . . 109.50 no
N2 C33 C34 . . . 113.59(17) no
N2 C33 H33A . . . 108.80 no
C34 C33 H33A . . . 108.80 no
N2 C33 H33B . . . 108.80 no
C34 C33 H33B . . . 108.80 no
H33A C33 H33B . . . 107.70 no
C33 C34 C35 . . . 110.4(2) no
C33 C34 H34A . . . 109.60 no
C35 C34 H34A . . . 109.60 no
C33 C34 H34B . . . 109.60 no
C35 C34 H34B . . . 109.60 no
H34A C34 H34B . . . 108.10 no
C36 C35 C34 . . . 113.2(3) no
C36 C35 H35A . . . 108.90 no
C34 C35 H35A . . . 108.90 no
C36 C35 H35B . . . 108.90 no
C34 C35 H35B . . . 108.90 no
H35A C35 H35B . . . 107.70 no
C35 C36 H36A . . . 109.50 no
C35 C36 H36B . . . 109.50 no
H36A C36 H36B . . . 109.50 no
C35 C36 H36C . . . 109.50 no
H36A C36 H36C . . . 109.50 no
H36B C36 H36C . . . 109.50 no
Cl3A C37A Cl2A . . . 110.0(3) no
Cl3A C37A Cl1A . . . 110.8(3) no
Cl2A C37A Cl1A . . . 107.1(3) no
Cl3A C37A H37A . . . 109.70 no
Cl2A C37A H37A . . . 109.70 no
Cl1A C37A H37A . . . 109.70 no
Cl3B C37B Cl1B . . . 111.0(6) no
Cl3B C37B Cl2B . . . 111.2(6) no
Cl1B C37B Cl2B . . . 123.4(8) no
Cl3B C37B H37B . . . 102.80 no
Cl1B C37B H37B . . . 102.80 no
Cl2B C37B H37B . . . 102.80 no
Cl6A C38A Cl5A . . . 110.7(4) no
Cl6A C38A Cl4A . . . 113.8(4) no
Cl5A C38A Cl4A . . . 108.8(3) no
Cl6A C38A H38A . . . 107.80 no
Cl5A C38A H38A . . . 107.80 no
Cl4A C38A H38A . . . 107.80 no
Cl6B C38B Cl5B . . . 112.0(7) no
Cl6B C38B Cl4B . . . 100.5(9) no
Cl5B C38B Cl4B . . . 116.1(9) no
Cl6B C38B H38B . . . 109.30 no
Cl5B C38B H38B . . . 109.30 no
Cl4B C38B H38B . . . 109.30 no
C1 N1 C26 . . . 124.69(16) no
C1 N1 C29 . . . 117.58(16) no
C26 N1 C29 . . . 117.68(17) no
C10 N2 C11 . . . 124.14(16) no
C10 N2 C33 . . . 118.18(17) no
C11 N2 C33 . . . 117.68(16) no
C15 O5 C27 . . . 118.91(16) no
C25 O6 C28 . . . 118.13(15) no
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
C1 O1 . . 1.220(3) no
C1 N1 . . 1.399(3) no
C1 C2 . . 1.479(3) no
C2 C3 . . 1.365(3) no
C2 C21 . . 1.432(3) no
C3 C4 . . 1.423(3) no
C3 H3 . . 0.9500 no
C4 C19 . . 1.423(3) no
C4 C5 . . 1.424(3) no
C5 C6 . . 1.362(3) no
C5 H5 . . 0.9500 no
C6 C7 . . 1.428(3) no
C6 H6 . . 0.9500 no
C7 C8 . . 1.422(3) no
C7 C18 . . 1.424(3) no
C8 C9 . . 1.366(3) no
C8 H8 . . 0.9500 no
C9 C13 . . 1.430(3) no
C9 C10 . . 1.480(3) no
C10 O2 . . 1.222(3) no
C10 N2 . . 1.399(3) no
C11 O3 . . 1.228(2) no
C11 N2 . . 1.401(3) no
C11 C12 . . 1.474(3) no
C12 C17 . . 1.383(3) no
C12 C13 . . 1.420(3) no
C13 C14 . . 1.415(3) no
C14 C15 . . 1.431(3) no
C14 C18 . . 1.457(3) no
C15 O5 . . 1.351(2) no
C15 C16 . . 1.394(3) no
C16 C17 . . 1.394(3) no
C16 H16 . . 0.9500 no
C17 H17 . . 0.9500 no
C18 C19 . . 1.444(3) no
C19 C20 . . 1.455(3) no
C20 C21 . . 1.411(3) no
C20 C25 . . 1.429(3) no
C21 C22 . . 1.413(3) no
C22 C23 . . 1.383(3) no
C22 C26 . . 1.471(3) no
C23 C24 . . 1.394(3) no
C23 H23 . . 0.9500 no
C24 C25 . . 1.391(3) no
C24 H24 . . 0.9500 no
C25 O6 . . 1.352(2) no
C26 O4 . . 1.224(3) no
C26 N1 . . 1.401(3) no
C27 O5 . . 1.434(2) no
C27 H27A . . 0.9800 no
C27 H27B . . 0.9800 no
C27 H27C . . 0.9800 no
C28 O6 . . 1.433(2) no
C28 H28A . . 0.9800 no
C28 H28B . . 0.9800 no
C28 H28C . . 0.9800 no
C29 N1 . . 1.473(2) no
C29 C30 . . 1.524(3) no
C29 H29A . . 0.9900 no
C29 H29B . . 0.9900 no
C30 C31 . . 1.533(3) no
C30 H30A . . 0.9900 no
C30 H30B . . 0.9900 no
C31 C32 . . 1.514(4) no
C31 H31A . . 0.9900 no
C31 H31B . . 0.9900 no
C32 H32A . . 0.9800 no
C32 H32B . . 0.9800 no
C32 H32C . . 0.9800 no
C33 N2 . . 1.478(2) no
C33 C34 . . 1.517(3) no
C33 H33A . . 0.9900 no
C33 H33B . . 0.9900 no
C34 C35 . . 1.542(3) no
C34 H34A . . 0.9900 no
C34 H34B . . 0.9900 no
C35 C36 . . 1.508(5) no
C35 H35A . . 0.9900 no
C35 H35B . . 0.9900 no
C36 H36A . . 0.9800 no
C36 H36B . . 0.9800 no
C36 H36C . . 0.9800 no
Cl1A C37A . . 1.773(4) no
Cl2A C37A . . 1.769(4) no
Cl3A C37A . . 1.755(5) no
C37A H37A . . 1.0000 no
Cl1B C37B . . 1.765(7) no
Cl2B C37B . . 1.769(7) no
Cl3B C37B . . 1.760(7) no
C37B H37B . . 1.0000 no
Cl4A C38A . . 1.760(4) no
Cl5A C38A . . 1.755(4) no
Cl6A C38A . . 1.734(5) no
C38A H38A . . 1.0000 no
Cl4B C38B . . 1.752(7) no
Cl5B C38B . . 1.752(7) no
Cl6B C38B . . 1.739(7) no
C38B H38B . . 1.0000 no
