#------------------------------------------------------------------------------
#$Date: 2019-06-21 11:31:53 +0300 (Fri, 21 Jun 2019) $
#$Revision: 216461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551840.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_1551840
loop_
_publ_author_name
'Sung-Kyun Ko'
'Sung Kuk Kim'
'Andrew Share'
'Vincent M. Lynch'
'Jinhong Park'
'Wan Namkung'
'Wim Van Rossom'
'Nathalie Busschaert'
'Philip A. Gale'
'Jonathan L. Sessler'
'Injae Shin'
_publ_section_title
;
 Synthetic ion transporters can induce apoptosis by facilitating chloride
 anion transport into cells
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              885
_journal_page_last               892
_journal_paper_doi               10.1038/nchem.2021
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         'C41 H51 N7 O2, C8 H20 N 1+, Cl 1-'
_chemical_formula_sum            'C49 H71 Cl N8 O2'
_chemical_formula_weight         839.59
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.461(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4660(3)
_cell_length_b                   11.2980(4)
_cell_length_c                   20.0760(5)
_cell_measurement_reflns_used    4168
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     2298.67(12)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         7952
_refine_ls_number_restraints     457
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+3.7507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                4634
_reflns_number_total             7952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.2021-s6.cif
_cod_data_source_block           2-TEACl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1551840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Cl1 Cl 0.13537(17) 0.3911(2) 0.74316(9) 0.0464(5) Uani 1 1 d . . .
O1 O -0.0908(6) -0.0653(5) 0.6743(3) 0.0594(15) Uani 1 1 d . . .
N1 N 0.3165(6) 0.6382(6) 0.7700(3) 0.0471(16) Uani 1 1 d . . .
H1N H 0.2758 0.5696 0.7614 0.057 Uiso 1 1 calc R . .
N2 N 0.2587(5) 0.5123(5) 0.6172(3) 0.0377(15) Uani 1 1 d . . .
H2N H 0.2233 0.4814 0.6486 0.045 Uiso 1 1 calc R . .
N3 N 0.3832(5) 0.2587(5) 0.6913(3) 0.0397(15) Uani 1 1 d . . .
H3N H 0.3235 0.2995 0.7056 0.048 Uiso 1 1 calc R . .
N4 N 0.4461(6) 0.3874(6) 0.8415(3) 0.0422(15) Uani 1 1 d . . .
H4N H 0.3677 0.3908 0.8126 0.051 Uiso 1 1 calc R . .
N5 N -0.0220(6) 0.1247(6) 0.6827(3) 0.0437(16) Uani 1 1 d . . .
H5N H 0.0232 0.1793 0.7099 0.052 Uiso 1 1 calc R . .
C1 C 0.4006(8) 0.6688(8) 0.8323(4) 0.049(2) Uani 1 1 d . . .
C2 C 0.4480(8) 0.7805(8) 0.8242(4) 0.060(2) Uani 1 1 d . . .
H2A H 0.5097 0.8241 0.8581 0.072 Uiso 1 1 calc R . .
C3 C 0.3880(8) 0.8188(7) 0.7559(4) 0.055(2) Uani 1 1 d . . .
H3A H 0.4026 0.8926 0.7363 0.066 Uiso 1 1 calc R . .
C4 C 0.3047(7) 0.7298(7) 0.7230(4) 0.0433(19) Uani 1 1 d . . .
C5 C 0.2229(7) 0.7220(7) 0.6497(4) 0.0405(19) Uani 1 1 d . . .
C6 C 0.2752(7) 0.6323(7) 0.6086(3) 0.0375(18) Uani 1 1 d . . .
C7 C 0.3330(7) 0.6417(7) 0.5543(4) 0.0418(19) Uani 1 1 d . . .
H7 H 0.3565 0.7137 0.5359 0.050 Uiso 1 1 calc R . .
C8 C 0.3516(7) 0.5277(8) 0.5304(4) 0.044(2) Uani 1 1 d . . .
H8 H 0.3897 0.5096 0.4934 0.053 Uiso 1 1 calc R . .
C9 C 0.3052(7) 0.4470(7) 0.5698(3) 0.0346(18) Uani 1 1 d . . .
C10 C 0.2947(7) 0.3118(7) 0.5653(3) 0.0393(19) Uani 1 1 d . . .
C11 C 0.3925(7) 0.2548(6) 0.6239(3) 0.0399(19) Uani 1 1 d . . .
C12 C 0.5020(7) 0.1828(7) 0.6236(4) 0.0451(19) Uani 1 1 d . . .
H12 H 0.5343 0.1636 0.5847 0.054 Uiso 1 1 calc R . .
C13 C 0.5555(7) 0.1443(7) 0.6921(4) 0.0443(19) Uani 1 1 d . . .
H13 H 0.6308 0.0952 0.7073 0.053 Uiso 1 1 calc R . .
C14 C 0.4793(7) 0.1904(7) 0.7330(3) 0.0402(19) Uani 1 1 d . . .
C15 C 0.4927(7) 0.1756(7) 0.8099(3) 0.0413(19) Uani 1 1 d . . .
C16 C 0.5306(7) 0.2906(7) 0.8493(4) 0.0434(19) Uani 1 1 d . . .
C17 C 0.6428(8) 0.3233(9) 0.8978(4) 0.055(2) Uani 1 1 d . . .
H17 H 0.7199 0.2764 0.9133 0.066 Uiso 1 1 calc R . .
C18 C 0.6237(8) 0.4383(9) 0.9206(4) 0.054(2) Uani 1 1 d . . .
H18 H 0.6853 0.4813 0.9548 0.065 Uiso 1 1 calc R . .
C19 C 0.5033(8) 0.4777(8) 0.8858(4) 0.049(2) Uani 1 1 d . . .
C20 C 0.4297(7) 0.5911(8) 0.8947(4) 0.050(2) Uani 1 1 d . . .
C21 C 0.0785(7) 0.6892(8) 0.6502(4) 0.053(2) Uani 1 1 d . . .
H21A H 0.0270 0.6747 0.6030 0.080 Uiso 1 1 calc R . .
H21B H 0.0388 0.7545 0.6701 0.080 Uiso 1 1 calc R . .
H21C H 0.0789 0.6176 0.6778 0.080 Uiso 1 1 calc R . .
C22 C 0.2193(8) 0.8432(7) 0.6151(4) 0.053(2) Uani 1 1 d . . .
H22A H 0.3094 0.8681 0.6159 0.080 Uiso 1 1 calc R . .
H22B H 0.1790 0.9013 0.6398 0.080 Uiso 1 1 calc R . .
H22C H 0.1671 0.8378 0.5673 0.080 Uiso 1 1 calc R . .
C23 C 0.3224(7) 0.2750(7) 0.4974(3) 0.0443(19) Uani 1 1 d . . .
H23A H 0.2586 0.3131 0.4593 0.066 Uiso 1 1 calc R . .
H23B H 0.3146 0.1889 0.4924 0.066 Uiso 1 1 calc R . .
H23C H 0.4119 0.2994 0.4967 0.066 Uiso 1 1 calc R . .
C24 C 0.3614(8) 0.1328(7) 0.8220(4) 0.052(2) Uani 1 1 d . . .
H24A H 0.3671 0.1319 0.8714 0.079 Uiso 1 1 calc R . .
H24B H 0.3426 0.0527 0.8033 0.079 Uiso 1 1 calc R . .
H24C H 0.2905 0.1864 0.7989 0.079 Uiso 1 1 calc R . .
C25 C 0.6016(8) 0.0862(8) 0.8384(4) 0.057(2) Uani 1 1 d . . .
H25A H 0.6854 0.1157 0.8314 0.086 Uiso 1 1 calc R . .
H25B H 0.5798 0.0105 0.8144 0.086 Uiso 1 1 calc R . .
H25C H 0.6098 0.0750 0.8877 0.086 Uiso 1 1 calc R . .
C26 C 0.5156(8) 0.6597(8) 0.9560(4) 0.064(2) Uani 1 1 d . . .
H26A H 0.5980 0.6839 0.9452 0.096 Uiso 1 1 calc R . .
H26B H 0.5356 0.6089 0.9969 0.096 Uiso 1 1 calc R . .
H26C H 0.4678 0.7301 0.9650 0.096 Uiso 1 1 calc R . .
C27 C 0.1528(7) 0.2736(7) 0.5664(3) 0.0403(18) Uani 1 1 d . . .
H27A H 0.1299 0.3116 0.6064 0.048 Uiso 1 1 calc R . .
H27B H 0.0908 0.3041 0.5244 0.048 Uiso 1 1 calc R . .
C28 C 0.1317(7) 0.1399(6) 0.5706(4) 0.0426(19) Uani 1 1 d . . .
H28A H 0.1669 0.1001 0.5349 0.051 Uiso 1 1 calc R . .
H28B H 0.1826 0.1109 0.6160 0.051 Uiso 1 1 calc R . .
C29 C -0.0130(7) 0.1053(7) 0.5606(4) 0.049(2) Uani 1 1 d . . .
H29A H -0.0620 0.1308 0.5140 0.059 Uiso 1 1 calc R . .
H29B H -0.0184 0.0179 0.5620 0.059 Uiso 1 1 calc R . .
C30 C -0.0807(7) 0.1543(7) 0.6111(3) 0.0439(19) Uani 1 1 d . . .
H30A H -0.0831 0.2416 0.6065 0.053 Uiso 1 1 calc R . .
H30B H -0.1731 0.1259 0.5989 0.053 Uiso 1 1 calc R . .
C31 C -0.0341(8) 0.0195(8) 0.7082(4) 0.049(2) Uani 1 1 d . . .
O2 O 0.0298(12) 0.2120(11) 0.9908(6) 0.054(3) Uani 0.54 1 d PDU A 1
N6 N 0.0234(18) 0.1145(11) 0.8247(6) 0.044(2) Uani 0.54 1 d PDU A 1
N7 N 0.0683(17) 0.3177(10) 0.9026(7) 0.044(3) Uani 0.54 1 d PDU A 1
H7A H 0.0875 0.3140 0.8624 0.053 Uiso 0.54 1 calc PR A 1
C32 C 0.020(2) 0.0135(13) 0.7888(6) 0.041(3) Uani 0.54 1 d PDU A 1
C33 C 0.0497(19) -0.0960(14) 0.8204(7) 0.053(3) Uani 0.54 1 d PDU A 1
H33 H 0.0458 -0.1658 0.7936 0.063 Uiso 0.54 1 calc PR A 1
C34 C 0.0851(16) -0.1020(14) 0.8910(8) 0.055(3) Uani 0.54 1 d PDU A 1
H34 H 0.1071 -0.1755 0.9140 0.066 Uiso 0.54 1 calc PR A 1
C35 C 0.0878(14) 0.0020(12) 0.9276(7) 0.048(3) Uani 0.54 1 d PDU A 1
H35 H 0.1108 0.0002 0.9765 0.057 Uiso 0.54 1 calc PR A 1
C36 C 0.0573(15) 0.1076(11) 0.8938(6) 0.041(2) Uani 0.54 1 d PDU A 1
C37 C 0.0498(16) 0.2162(12) 0.9335(7) 0.046(3) Uani 0.54 1 d PDU A 1
C38 C 0.0581(18) 0.4349(12) 0.9327(9) 0.049(3) Uani 0.54 1 d PDU A 1
H38A H -0.0208 0.4365 0.9515 0.059 Uiso 0.54 1 calc PR A 1
H38B H 0.0458 0.4955 0.8960 0.059 Uiso 0.54 1 calc PR A 1
C39 C 0.179(2) 0.4664(15) 0.9894(9) 0.048(3) Uani 0.54 1 d PDU A 1
H39A H 0.1669 0.5471 1.0062 0.058 Uiso 0.54 1 calc PR A 1
H39B H 0.1846 0.4110 1.0282 0.058 Uiso 0.54 1 calc PR A 1
O2A O 0.0821(15) 0.1624(13) 0.9963(6) 0.057(4) Uani 0.46 1 d PDU A 2
N6A N 0.033(2) 0.0881(13) 0.8215(7) 0.041(3) Uani 0.46 1 d PDU A 2
N7A N 0.085(2) 0.2799(11) 0.9060(8) 0.046(3) Uani 0.46 1 d PDU A 2
H7AN H 0.0997 0.2823 0.8647 0.055 Uiso 0.46 1 calc PR A 2
C32A C 0.023(2) -0.0058(15) 0.7796(7) 0.043(3) Uani 0.46 1 d PDU A 2
C33A C 0.057(2) -0.1197(16) 0.8044(8) 0.050(3) Uani 0.46 1 d PDU A 2
H33A H 0.0489 -0.1847 0.7736 0.061 Uiso 0.46 1 calc PR A 2
C34A C 0.1011(18) -0.1365(14) 0.8741(8) 0.052(3) Uani 0.46 1 d PDU A 2
H34A H 0.1254 -0.2131 0.8925 0.062 Uiso 0.46 1 calc PR A 2
C35A C 0.1096(17) -0.0395(14) 0.9171(8) 0.048(3) Uani 0.46 1 d PDU A 2
H35A H 0.1391 -0.0493 0.9655 0.058 Uiso 0.46 1 calc PR A 2
C36A C 0.0756(17) 0.0709(12) 0.8898(7) 0.042(3) Uani 0.46 1 d PDU A 2
C37A C 0.081(2) 0.1737(13) 0.9356(7) 0.046(3) Uani 0.46 1 d PDU A 2
C38A C 0.067(2) 0.3922(14) 0.9394(10) 0.048(3) Uani 0.46 1 d PDU A 2
H38C H -0.0108 0.3848 0.9592 0.057 Uiso 0.46 1 calc PR A 2
H38D H 0.0472 0.4555 0.9042 0.057 Uiso 0.46 1 calc PR A 2
C39A C 0.186(2) 0.4275(17) 0.9958(11) 0.046(3) Uani 0.46 1 d PDU A 2
H39C H 0.2107 0.3609 1.0285 0.055 Uiso 0.46 1 calc PR A 2
H39D H 0.1624 0.4956 1.0213 0.055 Uiso 0.46 1 calc PR A 2
C40 C 0.3096(8) 0.4622(8) 0.9672(4) 0.060(2) Uani 1 1 d . . .
H40A H 0.3229 0.3831 0.9488 0.072 Uiso 1 1 calc R A 1
H40B H 0.3852 0.4798 1.0067 0.072 Uiso 1 1 calc R A 1
C41 C 0.2964(8) 0.5568(8) 0.9115(4) 0.052(2) Uani 1 1 d . A .
H41A H 0.2573 0.6288 0.9265 0.062 Uiso 1 1 calc R . .
H41B H 0.2346 0.5279 0.8689 0.062 Uiso 1 1 calc R . .
N1A N 0.7328(6) 0.5586(6) 0.7165(3) 0.0510(18) Uani 1 1 d . . .
C1A C 0.7927(8) 0.5364(9) 0.6553(4) 0.061(2) Uani 1 1 d . . .
H1A1 H 0.8770 0.4932 0.6717 0.073 Uiso 1 1 calc R . .
H1A2 H 0.8128 0.6136 0.6369 0.073 Uiso 1 1 calc R . .
C2A C 0.7024(8) 0.4654(8) 0.5971(4) 0.060(2) Uani 1 1 d . . .
H2A1 H 0.6847 0.3876 0.6144 0.090 Uiso 1 1 calc R . .
H2A2 H 0.7458 0.4553 0.5595 0.090 Uiso 1 1 calc R . .
H2A3 H 0.6191 0.5080 0.5801 0.090 Uiso 1 1 calc R . .
C3A C 0.6904(8) 0.4427(8) 0.7434(4) 0.058(2) Uani 1 1 d . . .
H3A1 H 0.6559 0.4603 0.7840 0.069 Uiso 1 1 calc R . .
H3A2 H 0.6171 0.4085 0.7075 0.069 Uiso 1 1 calc R . .
C4A C 0.7988(8) 0.3508(8) 0.7636(5) 0.066(3) Uani 1 1 d . . .
H4A1 H 0.8325 0.3313 0.7236 0.099 Uiso 1 1 calc R . .
H4A2 H 0.7633 0.2793 0.7800 0.099 Uiso 1 1 calc R . .
H4A3 H 0.8707 0.3825 0.8003 0.099 Uiso 1 1 calc R . .
C5A C 0.8410(8) 0.6192(8) 0.7696(4) 0.060(2) Uani 1 1 d . . .
H5A1 H 0.8664 0.6926 0.7492 0.072 Uiso 1 1 calc R . .
H5A2 H 0.9192 0.5668 0.7807 0.072 Uiso 1 1 calc R . .
C6A C 0.8041(9) 0.6506(9) 0.8356(4) 0.076(3) Uani 1 1 d . . .
H6A1 H 0.7242 0.6994 0.8251 0.113 Uiso 1 1 calc R . .
H6A2 H 0.8765 0.6948 0.8658 0.113 Uiso 1 1 calc R . .
H6A3 H 0.7878 0.5779 0.8588 0.113 Uiso 1 1 calc R . .
C7A C 0.6110(8) 0.6370(8) 0.6971(4) 0.055(2) Uani 1 1 d . . .
H7A1 H 0.5704 0.6409 0.7366 0.066 Uiso 1 1 calc R . .
H7A2 H 0.5461 0.5998 0.6583 0.066 Uiso 1 1 calc R . .
C8A C 0.6376(9) 0.7628(8) 0.6765(4) 0.067(3) Uani 1 1 d . . .
H8A1 H 0.6875 0.8059 0.7171 0.100 Uiso 1 1 calc R . .
H8A2 H 0.5536 0.8033 0.6575 0.100 Uiso 1 1 calc R . .
H8A3 H 0.6889 0.7602 0.6419 0.100 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 N1 C4 111.0(6) . .
C1 N1 H1N 124.5 . .
C4 N1 H1N 124.5 . .
C9 N2 C6 111.2(6) . .
C9 N2 H2N 124.4 . .
C6 N2 H2N 124.4 . .
C14 N3 C11 111.1(6) . .
C14 N3 H3N 124.5 . .
C11 N3 H3N 124.5 . .
C19 N4 C16 110.3(6) . .
C19 N4 H4N 124.9 . .
C16 N4 H4N 124.9 . .
C31 N5 C30 122.4(7) . .
C31 N5 H5N 118.8 . .
C30 N5 H5N 118.8 . .
C2 C1 N1 106.8(7) . .
C2 C1 C20 129.1(8) . .
N1 C1 C20 124.1(7) . .
C1 C2 C3 107.9(7) . .
C1 C2 H2A 126.1 . .
C3 C2 H2A 126.1 . .
C4 C3 C2 108.2(7) . .
C4 C3 H3A 125.9 . .
C2 C3 H3A 125.9 . .
N1 C4 C3 106.2(6) . .
N1 C4 C5 123.6(7) . .
C3 C4 C5 130.0(7) . .
C6 C5 C4 112.4(6) . .
C6 C5 C22 109.1(6) . .
C4 C5 C22 109.6(6) . .
C6 C5 C21 109.3(6) . .
C4 C5 C21 108.8(6) . .
C22 C5 C21 107.6(6) . .
C7 C6 N2 105.5(6) . .
C7 C6 C5 132.7(7) . .
N2 C6 C5 121.5(6) . .
C6 C7 C8 109.0(7) . .
C6 C7 H7 125.5 . .
C8 C7 H7 125.5 . .
C9 C8 C7 108.3(7) . .
C9 C8 H8 125.9 . .
C7 C8 H8 125.9 . .
C8 C9 N2 106.1(7) . .
C8 C9 C10 131.2(7) . .
N2 C9 C10 122.7(6) . .
C11 C10 C23 109.9(6) . .
C11 C10 C9 110.9(6) . .
C23 C10 C9 107.3(6) . .
C11 C10 C27 109.8(6) . .
C23 C10 C27 109.5(6) . .
C9 C10 C27 109.3(6) . .
N3 C11 C12 106.2(6) . .
N3 C11 C10 123.6(6) . .
C12 C11 C10 130.1(6) . .
C11 C12 C13 107.4(6) . .
C11 C12 H12 126.3 . .
C13 C12 H12 126.3 . .
C14 C13 C12 108.3(7) . .
C14 C13 H13 125.8 . .
C12 C13 H13 125.8 . .
N3 C14 C13 107.0(6) . .
N3 C14 C15 123.2(6) . .
C13 C14 C15 129.8(6) . .
C25 C15 C16 107.3(6) . .
C25 C15 C14 108.9(6) . .
C16 C15 C14 112.3(6) . .
C25 C15 C24 110.4(6) . .
C16 C15 C24 108.4(6) . .
C14 C15 C24 109.6(6) . .
C17 C16 N4 106.0(7) . .
C17 C16 C15 131.6(8) . .
N4 C16 C15 122.5(6) . .
C16 C17 C18 108.2(8) . .
C16 C17 H17 125.9 . .
C18 C17 H17 125.9 . .
C19 C18 C17 109.0(8) . .
C19 C18 H18 125.5 . .
C17 C18 H18 125.5 . .
C18 C19 N4 106.6(7) . .
C18 C19 C20 130.3(7) . .
N4 C19 C20 122.9(7) . .
C1 C20 C19 113.4(6) . .
C1 C20 C26 109.2(7) . .
C19 C20 C26 107.8(6) . .
C1 C20 C41 108.6(6) . .
C19 C20 C41 108.7(7) . .
C26 C20 C41 109.1(6) . .
C5 C21 H21A 109.5 . .
C5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C5 C22 H22A 109.5 . .
C5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C10 C23 H23A 109.5 . .
C10 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C10 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C15 C24 H24A 109.5 . .
C15 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C15 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C15 C25 H25A 109.5 . .
C15 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C15 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C20 C26 H26A 109.5 . .
C20 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C20 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C10 115.2(6) . .
C28 C27 H27A 108.5 . .
C10 C27 H27A 108.5 . .
C28 C27 H27B 108.5 . .
C10 C27 H27B 108.5 . .
H27A C27 H27B 107.5 . .
C29 C28 C27 113.3(6) . .
C29 C28 H28A 108.9 . .
C27 C28 H28A 108.9 . .
C29 C28 H28B 108.9 . .
C27 C28 H28B 108.9 . .
H28A C28 H28B 107.7 . .
C30 C29 C28 116.2(6) . .
C30 C29 H29A 108.2 . .
C28 C29 H29A 108.2 . .
C30 C29 H29B 108.2 . .
C28 C29 H29B 108.2 . .
H29A C29 H29B 107.4 . .
N5 C30 C29 115.8(6) . .
N5 C30 H30A 108.3 . .
C29 C30 H30A 108.3 . .
N5 C30 H30B 108.3 . .
C29 C30 H30B 108.3 . .
H30A C30 H30B 107.4 . .
O1 C31 N5 124.5(7) . .
O1 C31 C32A 114.7(10) . .
N5 C31 C32A 120.8(10) . .
O1 C31 C32 122.0(9) . .
N5 C31 C32 113.2(9) . .
C32 N6 C36 117.9(9) . .
C37 N7 C38 123.1(10) . .
C37 N7 H7A 118.4 . .
C38 N7 H7A 118.4 . .
N6 C32 C33 122.5(10) . .
N6 C32 C31 117.9(10) . .
C33 C32 C31 119.3(10) . .
C34 C33 C32 119.1(12) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C33 C34 C35 118.1(12) . .
C33 C34 H34 121.0 . .
C35 C34 H34 121.0 . .
C36 C35 C34 120.3(11) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
N6 C36 C35 122.0(11) . .
N6 C36 C37 118.2(10) . .
C35 C36 C37 119.6(10) . .
O2 C37 N7 123.2(13) . .
O2 C37 C36 121.4(12) . .
N7 C37 C36 115.3(9) . .
N7 C38 C39 112.8(10) . .
N7 C38 H38A 109.0 . .
C39 C38 H38A 109.0 . .
N7 C38 H38B 109.0 . .
C39 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
C40 C39 C38 114.2(13) . .
C40 C39 H39A 108.7 . .
C38 C39 H39A 108.7 . .
C40 C39 H39B 108.7 . .
C38 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
C32A N6A C36A 118.5(10) . .
C37A N7A C38A 123.1(12) . .
C37A N7A H7AN 118.4 . .
C38A N7A H7AN 118.4 . .
N6A C32A C33A 122.3(10) . .
N6A C32A C31 114.5(12) . .
C33A C32A C31 123.0(12) . .
C34A C33A C32A 118.8(13) . .
C34A C33A H33A 120.6 . .
C32A C33A H33A 120.6 . .
C33A C34A C35A 118.6(12) . .
C33A C34A H34A 120.7 . .
C35A C34A H34A 120.7 . .
C36A C35A C34A 120.1(11) . .
C36A C35A H35A 119.9 . .
C34A C35A H35A 119.9 . .
N6A C36A C35A 121.6(11) . .
N6A C36A C37A 118.2(11) . .
C35A C36A C37A 120.2(10) . .
O2A C37A N7A 122.7(14) . .
O2A C37A C36A 121.9(13) . .
N7A C37A C36A 115.4(10) . .
N7A C38A C39A 112.9(11) . .
N7A C38A H38C 109.0 . .
C39A C38A H38C 109.0 . .
N7A C38A H38D 109.0 . .
C39A C38A H38D 109.0 . .
H38C C38A H38D 107.8 . .
C38A C39A C40 112.9(15) . .
C38A C39A H39C 109.0 . .
C40 C39A H39C 109.0 . .
C38A C39A H39D 109.0 . .
C40 C39A H39D 109.0 . .
H39C C39A H39D 107.8 . .
C39 C40 C41 105.3(9) . .
C41 C40 C39A 120.2(10) . .
C39 C40 H40A 110.7 . .
C41 C40 H40A 110.7 . .
C39A C40 H40A 96.6 . .
C39 C40 H40B 110.7 . .
C41 C40 H40B 110.7 . .
C39A C40 H40B 108.7 . .
H40A C40 H40B 108.8 . .
C40 C41 C20 114.1(6) . .
C40 C41 H41A 108.7 . .
C20 C41 H41A 108.7 . .
C40 C41 H41B 108.7 . .
C20 C41 H41B 108.7 . .
H41A C41 H41B 107.6 . .
C5A N1A C7A 110.4(6) . .
C5A N1A C3A 111.9(6) . .
C7A N1A C3A 107.0(6) . .
C5A N1A C1A 104.7(6) . .
C7A N1A C1A 112.0(6) . .
C3A N1A C1A 111.0(6) . .
N1A C1A C2A 113.5(7) . .
N1A C1A H1A1 108.9 . .
C2A C1A H1A1 108.9 . .
N1A C1A H1A2 108.9 . .
C2A C1A H1A2 108.9 . .
H1A1 C1A H1A2 107.7 . .
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
C4A C3A N1A 114.7(6) . .
C4A C3A H3A1 108.6 . .
N1A C3A H3A1 108.6 . .
C4A C3A H3A2 108.6 . .
N1A C3A H3A2 108.6 . .
H3A1 C3A H3A2 107.6 . .
C3A C4A H4A1 109.5 . .
C3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
N1A C5A C6A 114.5(7) . .
N1A C5A H5A1 108.6 . .
C6A C5A H5A1 108.6 . .
N1A C5A H5A2 108.6 . .
C6A C5A H5A2 108.6 . .
H5A1 C5A H5A2 107.6 . .
C5A C6A H6A1 109.5 . .
C5A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
N1A C7A C8A 114.5(7) . .
N1A C7A H7A1 108.6 . .
C8A C7A H7A1 108.6 . .
N1A C7A H7A2 108.6 . .
C8A C7A H7A2 108.6 . .
H7A1 C7A H7A2 107.6 . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C31 1.237(9) .
N1 C1 1.382(9) .
N1 C4 1.386(9) .
N1 H1N 0.8800 .
N2 C9 1.384(9) .
N2 C6 1.383(9) .
N2 H2N 0.8800 .
N3 C14 1.374(8) .
N3 C11 1.381(8) .
N3 H3N 0.8800 .
N4 C19 1.388(10) .
N4 C16 1.391(10) .
N4 H4N 0.8800 .
N5 C31 1.313(9) .
N5 C30 1.454(8) .
N5 H5N 0.8800 .
C1 C2 1.380(11) .
C1 C20 1.498(11) .
C2 C3 1.425(11) .
C2 H2A 0.9500 .
C3 C4 1.386(10) .
C3 H3A 0.9500 .
C4 C5 1.509(10) .
C5 C6 1.494(10) .
C5 C22 1.531(10) .
C5 C21 1.559(10) .
C6 C7 1.377(9) .
C7 C8 1.405(10) .
C7 H7 0.9500 .
C8 C9 1.374(10) .
C8 H8 0.9500 .
C9 C10 1.533(10) .
C10 C11 1.497(10) .
C10 C23 1.522(9) .
C10 C27 1.552(9) .
C11 C12 1.407(10) .
C12 C13 1.418(10) .
C12 H12 0.9500 .
C13 C14 1.381(9) .
C13 H13 0.9500 .
C14 C15 1.524(9) .
C15 C25 1.524(10) .
C15 C16 1.521(11) .
C15 C24 1.532(10) .
C16 C17 1.376(10) .
C17 C18 1.409(11) .
C17 H17 0.9500 .
C18 C19 1.354(11) .
C18 H18 0.9500 .
C19 C20 1.528(11) .
C20 C26 1.540(10) .
C20 C41 1.563(10) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.533(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.528(9) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.482(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32A 1.439(16) .
C31 C32 1.577(15) .
O2 C37 1.221(11) .
N6 C32 1.344(11) .
N6 C36 1.346(10) .
N7 C37 1.341(13) .
N7 C38 1.471(13) .
N7 H7A 0.8800 .
C32 C33 1.390(13) .
C33 C34 1.374(13) .
C33 H33 0.9500 .
C34 C35 1.382(16) .
C34 H34 0.9500 .
C35 C36 1.371(14) .
C35 H35 0.9500 .
C36 C37 1.476(15) .
C38 C39 1.515(12) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.54(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
O2A C37A 1.223(11) .
N6A C32A 1.342(11) .
N6A C36A 1.347(11) .
N7A C37A 1.344(13) .
N7A C38A 1.470(13) .
N7A H7AN 0.8800 .
C32A C33A 1.392(13) .
C33A C34A 1.373(13) .
C33A H33A 0.9500 .
C34A C35A 1.383(16) .
C34A H34A 0.9500 .
C35A C36A 1.372(14) .
C35A H35A 0.9500 .
C36A C37A 1.474(15) .
C38A C39A 1.516(12) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C39A C40 1.59(3) .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C40 C41 1.528(11) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
N1A C5A 1.512(9) .
N1A C7A 1.521(10) .
N1A C3A 1.524(10) .
N1A C1A 1.532(9) .
C1A C2A 1.534(11) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C3A C4A 1.517(11) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5A C6A 1.513(11) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
C7A C8A 1.525(12) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
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
N1 H1N Cl1 0.88 2.47 3.341(7) 172 .
N2 H2N Cl1 0.88 2.52 3.401(6) 177 .
N3 H3N Cl1 0.88 2.50 3.376(6) 172 .
N4 H4N Cl1 0.88 2.48 3.357(6) 173 .
N5 H5N Cl1 0.88 2.68 3.500(7) 156 .
N7 H7A Cl1 0.88 2.71 3.542(13) 158 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C4 N1 C1 C2 -2.5(9) . . . .
C4 N1 C1 C20 177.3(7) . . . .
N1 C1 C2 C3 1.6(9) . . . .
C20 C1 C2 C3 -178.2(8) . . . .
C1 C2 C3 C4 -0.2(10) . . . .
C1 N1 C4 C3 2.4(9) . . . .
C1 N1 C4 C5 178.2(7) . . . .
C2 C3 C4 N1 -1.3(9) . . . .
C2 C3 C4 C5 -176.7(7) . . . .
N1 C4 C5 C6 -65.1(9) . . . .
C3 C4 C5 C6 109.6(9) . . . .
N1 C4 C5 C22 173.4(7) . . . .
C3 C4 C5 C22 -11.9(11) . . . .
N1 C4 C5 C21 56.1(9) . . . .
C3 C4 C5 C21 -129.2(9) . . . .
C9 N2 C6 C7 0.3(8) . . . .
C9 N2 C6 C5 174.9(6) . . . .
C4 C5 C6 C7 -112.1(9) . . . .
C22 C5 C6 C7 9.6(11) . . . .
C21 C5 C6 C7 127.0(8) . . . .
C4 C5 C6 N2 74.9(8) . . . .
C22 C5 C6 N2 -163.4(6) . . . .
C21 C5 C6 N2 -46.0(9) . . . .
N2 C6 C7 C8 -0.2(8) . . . .
C5 C6 C7 C8 -174.0(7) . . . .
C6 C7 C8 C9 0.1(9) . . . .
C7 C8 C9 N2 0.1(8) . . . .
C7 C8 C9 C10 177.1(7) . . . .
C6 N2 C9 C8 -0.2(8) . . . .
C6 N2 C9 C10 -177.5(6) . . . .
C8 C9 C10 C11 109.3(9) . . . .
N2 C9 C10 C11 -74.2(8) . . . .
C8 C9 C10 C23 -10.8(11) . . . .
N2 C9 C10 C23 165.7(6) . . . .
C8 C9 C10 C27 -129.6(8) . . . .
N2 C9 C10 C27 47.0(9) . . . .
C14 N3 C11 C12 -1.5(8) . . . .
C14 N3 C11 C10 174.7(7) . . . .
C23 C10 C11 N3 -171.4(6) . . . .
C9 C10 C11 N3 70.0(9) . . . .
C27 C10 C11 N3 -50.9(9) . . . .
C23 C10 C11 C12 3.7(11) . . . .
C9 C10 C11 C12 -114.8(8) . . . .
C27 C10 C11 C12 124.3(8) . . . .
N3 C11 C12 C13 0.4(8) . . . .
C10 C11 C12 C13 -175.4(7) . . . .
C11 C12 C13 C14 0.7(9) . . . .
C11 N3 C14 C13 2.0(8) . . . .
C11 N3 C14 C15 -178.9(6) . . . .
C12 C13 C14 N3 -1.6(8) . . . .
C12 C13 C14 C15 179.4(7) . . . .
N3 C14 C15 C25 175.2(7) . . . .
C13 C14 C15 C25 -6.0(11) . . . .
N3 C14 C15 C16 -66.2(9) . . . .
C13 C14 C15 C16 112.7(9) . . . .
N3 C14 C15 C24 54.4(9) . . . .
C13 C14 C15 C24 -126.8(8) . . . .
C19 N4 C16 C17 -1.7(8) . . . .
C19 N4 C16 C15 177.2(6) . . . .
C25 C15 C16 C17 5.6(10) . . . .
C14 C15 C16 C17 -114.0(8) . . . .
C24 C15 C16 C17 124.7(8) . . . .
C25 C15 C16 N4 -172.9(6) . . . .
C14 C15 C16 N4 67.5(8) . . . .
C24 C15 C16 N4 -53.8(8) . . . .
N4 C16 C17 C18 1.9(8) . . . .
C15 C16 C17 C18 -176.8(7) . . . .
C16 C17 C18 C19 -1.5(9) . . . .
C17 C18 C19 N4 0.4(9) . . . .
C17 C18 C19 C20 174.3(8) . . . .
C16 N4 C19 C18 0.8(8) . . . .
C16 N4 C19 C20 -173.7(6) . . . .
C2 C1 C20 C19 -114.5(9) . . . .
N1 C1 C20 C19 65.7(10) . . . .
C2 C1 C20 C26 5.7(11) . . . .
N1 C1 C20 C26 -174.1(7) . . . .
C2 C1 C20 C41 124.5(9) . . . .
N1 C1 C20 C41 -55.2(10) . . . .
C18 C19 C20 C1 118.7(9) . . . .
N4 C19 C20 C1 -68.3(9) . . . .
C18 C19 C20 C26 -2.3(11) . . . .
N4 C19 C20 C26 170.7(7) . . . .
C18 C19 C20 C41 -120.4(9) . . . .
N4 C19 C20 C41 52.6(9) . . . .
C11 C10 C27 C28 -51.4(8) . . . .
C23 C10 C27 C28 69.3(8) . . . .
C9 C10 C27 C28 -173.3(6) . . . .
C10 C27 C28 C29 -171.3(6) . . . .
C27 C28 C29 C30 -60.4(9) . . . .
C31 N5 C30 C29 -75.1(9) . . . .
C28 C29 C30 N5 -58.4(9) . . . .
C30 N5 C31 O1 2.9(12) . . . .
C30 N5 C31 C32A -178.9(12) . . . .
C30 N5 C31 C32 -171.7(9) . . . .
C36 N6 C32 C33 -0.2(3) . . . .
C36 N6 C32 C31 173.7(15) . . . .
O1 C31 C32 N6 -150.0(9) . . . .
N5 C31 C32 N6 24.8(13) . . . .
C32A C31 C32 N6 166(10) . . . .
O1 C31 C32 C33 24.1(15) . . . .
N5 C31 C32 C33 -161.1(8) . . . .
C32A C31 C32 C33 -20(9) . . . .
N6 C32 C33 C34 -0.3(3) . . . .
C31 C32 C33 C34 -174.1(16) . . . .
C32 C33 C34 C35 0.7(6) . . . .
C33 C34 C35 C36 -0.8(9) . . . .
C32 N6 C36 C35 0.2(7) . . . .
C32 N6 C36 C37 -174.5(13) . . . .
C34 C35 C36 N6 0.3(9) . . . .
C34 C35 C36 C37 174.9(14) . . . .
C38 N7 C37 O2 -4(2) . . . .
C38 N7 C37 C36 176.9(13) . . . .
N6 C36 C37 O2 152.2(14) . . . .
C35 C36 C37 O2 -23(2) . . . .
N6 C36 C37 N7 -28.8(18) . . . .
C35 C36 C37 N7 156.4(13) . . . .
C37 N7 C38 C39 77.3(19) . . . .
N7 C38 C39 C40 56.4(18) . . . .
C36A N6A C32A C33A -0.1(3) . . . .
C36A N6A C32A C31 174.8(19) . . . .
O1 C31 C32A N6A -152.5(9) . . . .
N5 C31 C32A N6A 29.2(16) . . . .
C32 C31 C32A N6A -13(9) . . . .
O1 C31 C32A C33A 22.5(17) . . . .
N5 C31 C32A C33A -155.9(10) . . . .
C32 C31 C32A C33A 162(11) . . . .
N6A C32A C33A C34A -0.2(3) . . . .
C31 C32A C33A C34A -175(2) . . . .
C32A C33A C34A C35A 0.6(6) . . . .
C33A C34A C35A C36A -0.7(9) . . . .
C32A N6A C36A C35A 0.1(7) . . . .
C32A N6A C36A C37A -177.9(15) . . . .
C34A C35A C36A N6A 0.4(9) . . . .
C34A C35A C36A C37A 178.3(16) . . . .
C38A N7A C37A O2A -12(3) . . . .
C38A N7A C37A C36A 168.4(15) . . . .
N6A C36A C37A O2A 158.9(17) . . . .
C35A C36A C37A O2A -19(2) . . . .
N6A C36A C37A N7A -21(2) . . . .
C35A C36A C37A N7A 160.9(15) . . . .
C37A N7A C38A C39A 75(2) . . . .
N7A C38A C39A C40 68.2(19) . . . .
C38 C39 C40 C41 63.0(13) . . . .
C38 C39 C40 C39A -91(4) . . . .
C38A C39A C40 C39 83(4) . . . .
C38A C39A C40 C41 54.2(17) . . . .
C39 C40 C41 C20 165.1(8) . . . .
C39A C40 C41 C20 173.5(9) . . . .
C1 C20 C41 C40 170.9(7) . . . .
C19 C20 C41 C40 47.2(8) . . . .
C26 C20 C41 C40 -70.1(9) . . . .
C5A N1A C1A C2A 175.2(7) . . . .
C7A N1A C1A C2A -65.2(10) . . . .
C3A N1A C1A C2A 54.3(9) . . . .
C5A N1A C3A C4A -60.7(9) . . . .
C7A N1A C3A C4A 178.3(7) . . . .
C1A N1A C3A C4A 55.9(9) . . . .
C7A N1A C5A C6A 59.2(9) . . . .
C3A N1A C5A C6A -59.8(10) . . . .
C1A N1A C5A C6A 179.9(8) . . . .
C5A N1A C7A C8A 51.4(9) . . . .
C3A N1A C7A C8A 173.3(7) . . . .
C1A N1A C7A C8A -64.9(9) . . . .
