#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/45/4124549.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_4124549
loop_
_publ_author_name
'Yang, Yu-Dong'
'Fan, Chuan-Cai'
'Rambo, Brett M.'
'Gong, Han-Yuan'
'Xu, Li-Jin'
'Xiang, Jun-Feng'
'Sessler, Jonathan L.'
_publ_section_title
;
 Multicomponent Self-Assembled Metal-Organic [3]Rotaxanes.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12966
_journal_page_last               12976
_journal_paper_doi               10.1021/jacs.5b07308
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C74 H46 N10 O36'
_chemical_formula_weight         1651.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.313(3)
_cell_angle_beta                 93.975(4)
_cell_angle_gamma                102.060(4)
_cell_formula_units_Z            1
_cell_length_a                   6.9811(8)
_cell_length_b                   16.0997(15)
_cell_length_c                   17.3430(16)
_cell_measurement_reflns_used    6299
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.07
_cell_volume                     1822.5(3)
_computing_cell_refinement       'APEX II'
_computing_data_collection       'APEX II'
_computing_data_reduction        'APEX II'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
;
D8 Venture X Ray Single Crystal Diffractometer
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16205
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                4727
_reflns_number_total             6299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b07308_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4124549--4124553.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4124549
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 1.0313(5) 0.12557(19) 0.24958(18) 0.0211(7) Uani 1 1 d .
N2 N 0.9779(5) 0.2535(2) 0.25333(18) 0.0230(7) Uani 1 1 d .
N3 N 0.9040(4) 0.30646(18) 0.14630(17) 0.0192(7) Uani 1 1 d .
N4 N 0.8336(4) 0.34608(18) 0.03125(17) 0.0185(6) Uani 1 1 d .
N5 N 0.7869(5) 0.26305(19) -0.09119(18) 0.0206(7) Uani 1 1 d .
O1 O 0.4100(5) 0.54421(18) 0.22515(17) 0.0387(8) Uani 1 1 d .
H1C H 0.4162 0.5827 0.2677 0.058 Uiso 1 1 calc R
O1W O 0.9127(4) 0.09368(17) 0.00043(17) 0.0317(7) Uani 1 1 d .
O2 O 0.4399(6) 0.4621(2) 0.30751(17) 0.0522(10) Uani 1 1 d .
O2W O 0.8189(6) 0.7063(3) 0.25896(19) 0.0640(11) Uani 1 1 d .
O3 O 0.5159(4) 0.14727(18) 0.16799(16) 0.0318(7) Uani 1 1 d .
O3W O 0.2129(6) 0.2442(2) 0.5551(3) 0.0777(14) Uani 1 1 d .
O4 O 0.2715(4) 0.08357(16) 0.06655(16) 0.0290(6) Uani 1 1 d .
O4W O 0.2258(9) 0.5312(4) 0.4456(3) 0.113(2) Uani 1 1 d .
O5 O 0.2601(4) 0.27381(16) -0.11809(15) 0.0286(6) Uani 1 1 d .
H5A H 0.2354 0.2848 -0.1607 0.043 Uiso 1 1 calc R
O5W O 0.0704(8) 0.3791(3) 0.5184(3) 0.0904(15) Uani 1 1 d .
O6 O 0.2676(5) 0.41614(18) -0.06638(16) 0.0363(7) Uani 1 1 d .
O6W O 0.4965(18) 0.3950(4) 0.4298(3) 0.236(6) Uani 1 1 d .
O7 O 0.5597(4) 0.09654(18) 0.29371(15) 0.0323(7) Uani 1 1 d .
H7B H 0.5459 0.1104 0.2518 0.048 Uiso 1 1 calc R
O8 O 0.5394(6) 0.2345(2) 0.34978(18) 0.0500(10) Uani 1 1 d .
O9 O 0.5708(6) 0.3316(2) 0.64765(18) 0.0503(9) Uani 1 1 d .
O10 O 0.8064(6) 0.2985(2) 0.71557(17) 0.0497(9) Uani 1 1 d .
H10B H 0.9161 0.2928 0.7045 0.075 Uiso 1 1 calc R
O11 O 0.8242(5) -0.02934(19) 0.59023(17) 0.0362(7) Uani 1 1 d .
O12 O 0.7703(5) -0.07881(18) 0.45607(16) 0.0337(7) Uani 1 1 d .
C1 C 1.0406(6) 0.0313(2) 0.2193(2) 0.0244(8) Uani 1 1 d .
H1A H 1.1212 0.0163 0.2590 0.029 Uiso 1 1 calc R
H1B H 1.1017 0.0226 0.1701 0.029 Uiso 1 1 calc R
C2 C 0.9797(5) 0.1739(2) 0.2046(2) 0.0213(8) Uani 1 1 d .
H2A H 0.9498 0.1559 0.1487 0.026 Uiso 1 1 calc R
C3 C 1.0608(6) 0.1743(3) 0.3292(2) 0.0284(9) Uani 1 1 d .
H3A H 1.0969 0.1555 0.3732 0.034 Uiso 1 1 calc R
C4 C 1.0281(7) 0.2541(3) 0.3318(2) 0.0306(9) Uani 1 1 d .
H4A H 1.0375 0.3010 0.3779 0.037 Uiso 1 1 calc R
C5 C 0.9381(6) 0.3250(2) 0.2255(2) 0.0229(8) Uani 1 1 d .
C6 C 0.9416(7) 0.4059(3) 0.2789(2) 0.0313(10) Uani 1 1 d .
H6A H 0.9623 0.4153 0.3344 0.038 Uiso 1 1 calc R
C7 C 0.9128(7) 0.4726(3) 0.2460(2) 0.0336(10) Uani 1 1 d .
H7A H 0.9165 0.5286 0.2797 0.040 Uiso 1 1 calc R
C8 C 0.8787(6) 0.4566(2) 0.1635(2) 0.0266(9) Uani 1 1 d .
H8A H 0.8600 0.5005 0.1401 0.032 Uiso 1 1 calc R
C9 C 0.8738(5) 0.3718(2) 0.1177(2) 0.0196(8) Uani 1 1 d .
C10 C 0.8310(5) 0.2649(2) -0.0157(2) 0.0210(8) Uani 1 1 d .
H10A H 0.8560 0.2180 0.0021 0.025 Uiso 1 1 calc R
C11 C 0.7874(6) 0.3965(2) -0.0178(2) 0.0233(8) Uani 1 1 d .
H11A H 0.7777 0.4552 -0.0011 0.028 Uiso 1 1 calc R
C12 C 0.7593(6) 0.3445(2) -0.0941(2) 0.0235(8) Uani 1 1 d .
H12A H 0.7273 0.3604 -0.1403 0.028 Uiso 1 1 calc R
C13 C 0.7602(6) 0.1827(2) -0.1603(2) 0.0263(9) Uani 1 1 d .
H13A H 0.8487 0.1470 -0.1490 0.032 Uiso 1 1 calc R
H13B H 0.7938 0.2000 -0.2081 0.032 Uiso 1 1 calc R
C14 C 0.5504(6) 0.1287(2) -0.1758(2) 0.0225(8) Uani 1 1 d .
C15 C 0.4219(6) 0.1262(2) -0.2415(2) 0.0239(8) Uani 1 1 d .
H15A H 0.4656 0.1583 -0.2770 0.029 Uiso 1 1 calc R
C16 C 0.2302(6) 0.0766(2) -0.2548(2) 0.0237(8) Uani 1 1 d .
H16A H 0.1453 0.0755 -0.2990 0.028 Uiso 1 1 calc R
C17 C 0.1631(6) 0.0282(2) -0.2028(2) 0.0210(8) Uani 1 1 d .
C18 C 0.2918(6) 0.0321(2) -0.1362(2) 0.0243(8) Uani 1 1 d .
H18A H 0.2476 0.0010 -0.1002 0.029 Uiso 1 1 calc R
C19 C 0.4820(6) 0.0811(2) -0.1233(2) 0.0245(9) Uani 1 1 d .
H19A H 0.5666 0.0825 -0.0789 0.029 Uiso 1 1 calc R
C20 C 0.3971(6) 0.3938(2) 0.1663(2) 0.0213(8) Uani 1 1 d .
C21 C 0.4129(5) 0.3116(2) 0.1739(2) 0.0206(8) Uani 1 1 d .
H21A H 0.4446 0.3051 0.2247 0.025 Uiso 1 1 calc R
C22 C 0.3813(5) 0.2391(2) 0.1059(2) 0.0194(8) Uani 1 1 d .
C23 C 0.3344(5) 0.2494(2) 0.0303(2) 0.0197(8) Uani 1 1 d .
H23A H 0.3082 0.2006 -0.0151 0.024 Uiso 1 1 calc R
C24 C 0.3264(5) 0.3325(2) 0.0224(2) 0.0184(8) Uani 1 1 d .
C25 C 0.3571(5) 0.4043(2) 0.0905(2) 0.0202(8) Uani 1 1 d .
H25A H 0.3508 0.4598 0.0854 0.024 Uiso 1 1 calc R
C26 C 0.4187(6) 0.4702(3) 0.2402(2) 0.0296(9) Uani 1 1 d .
C27 C 0.3911(6) 0.1486(2) 0.1143(2) 0.0211(8) Uani 1 1 d .
C28 C 0.2823(5) 0.3454(2) -0.0583(2) 0.0203(8) Uani 1 1 d .
C29 C 0.6347(6) 0.1528(2) 0.4350(2) 0.0240(8) Uani 1 1 d .
C30 C 0.6420(6) 0.2206(3) 0.5042(2) 0.0275(9) Uani 1 1 d .
H30A H 0.6080 0.2723 0.5001 0.033 Uiso 1 1 calc R
C31 C 0.6990(6) 0.2129(3) 0.5796(2) 0.0289(9) Uani 1 1 d .
C32 C 0.7516(6) 0.1359(3) 0.5851(2) 0.0281(9) Uani 1 1 d .
H32A H 0.7953 0.1311 0.6352 0.034 Uiso 1 1 calc R
C33 C 0.7397(6) 0.0660(3) 0.5164(2) 0.0252(8) Uani 1 1 d .
C34 C 0.6823(6) 0.0748(3) 0.4411(2) 0.0255(9) Uani 1 1 d .
H34A H 0.6758 0.0286 0.3948 0.031 Uiso 1 1 calc R
C35 C 0.5736(6) 0.1656(3) 0.3553(2) 0.0281(9) Uani 1 1 d .
C36 C 0.6966(7) 0.2865(3) 0.6534(2) 0.0345(10) Uani 1 1 d .
C37 C 0.7834(6) -0.0181(3) 0.5256(2) 0.0271(9) Uani 1 1 d .
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'
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
C2 N1 C3 109.0(3) . .
C2 N1 C1 125.3(3) . .
C3 N1 C1 125.5(3) . .
C2 N2 C4 108.5(3) . .
C2 N2 C5 123.9(3) . .
C4 N2 C5 127.5(3) . .
C5 N3 C9 116.2(3) . .
C10 N4 C11 108.4(3) . .
C10 N4 C9 123.5(3) . .
C11 N4 C9 128.1(3) . .
C10 N5 C12 109.5(3) . .
C10 N5 C13 123.7(3) . .
C12 N5 C13 126.7(3) . .
C26 O1 H1C 109.5 . .
C28 O5 H5A 109.5 . .
C35 O7 H7B 109.5 . .
C36 O10 H10B 109.5 . .
N1 C1 C17 110.4(3) . 2_655
N1 C1 H1A 109.6 . .
C17 C1 H1A 109.6 2_655 .
N1 C1 H1B 109.6 . .
C17 C1 H1B 109.6 2_655 .
H1A C1 H1B 108.1 . .
N1 C2 N2 108.1(3) . .
N1 C2 H2A 125.9 . .
N2 C2 H2A 125.9 . .
C4 C3 N1 107.4(3) . .
C4 C3 H3A 126.3 . .
N1 C3 H3A 126.3 . .
C3 C4 N2 107.0(3) . .
C3 C4 H4A 126.5 . .
N2 C4 H4A 126.5 . .
N3 C5 C6 124.8(3) . .
N3 C5 N2 114.1(3) . .
C6 C5 N2 121.1(3) . .
C5 C6 C7 116.8(4) . .
C5 C6 H6A 121.6 . .
C7 C6 H6A 121.6 . .
C8 C7 C6 120.5(4) . .
C8 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C9 C8 C7 116.3(3) . .
C9 C8 H8A 121.9 . .
C7 C8 H8A 121.9 . .
N3 C9 C8 125.4(3) . .
N3 C9 N4 113.0(3) . .
C8 C9 N4 121.6(3) . .
N5 C10 N4 108.1(3) . .
N5 C10 H10A 125.9 . .
N4 C10 H10A 125.9 . .
C12 C11 N4 106.9(3) . .
C12 C11 H11A 126.6 . .
N4 C11 H11A 126.6 . .
C11 C12 N5 107.1(3) . .
C11 C12 H12A 126.4 . .
N5 C12 H12A 126.4 . .
N5 C13 C14 111.0(3) . .
N5 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
N5 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C19 C14 C15 118.9(4) . .
C19 C14 C13 119.9(3) . .
C15 C14 C13 121.2(3) . .
C16 C15 C14 120.5(3) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C15 C16 C17 120.5(3) . .
C15 C16 H16A 119.8 . .
C17 C16 H16A 119.8 . .
C16 C17 C18 118.8(4) . .
C16 C17 C1 121.3(3) . 2_655
C18 C17 C1 119.8(3) . 2_655
C19 C18 C17 120.7(3) . .
C19 C18 H18A 119.6 . .
C17 C18 H18A 119.6 . .
C18 C19 C14 120.6(3) . .
C18 C19 H19A 119.7 . .
C14 C19 H19A 119.7 . .
C25 C20 C21 119.9(3) . .
C25 C20 C26 120.2(3) . .
C21 C20 C26 119.8(3) . .
C20 C21 C22 120.1(3) . .
C20 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
C23 C22 C21 119.7(3) . .
C23 C22 C27 120.1(3) . .
C21 C22 C27 120.2(3) . .
C22 C23 C24 120.2(3) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C25 C24 C23 119.8(3) . .
C25 C24 C28 119.2(3) . .
C23 C24 C28 121.1(3) . .
C24 C25 C20 120.2(3) . .
C24 C25 H25A 119.9 . .
C20 C25 H25A 119.9 . .
O2 C26 O1 123.9(4) . .
O2 C26 C20 122.1(4) . .
O1 C26 C20 114.0(3) . .
O3 C27 O4 127.1(3) . .
O3 C27 C22 116.5(3) . .
O4 C27 C22 116.4(3) . .
O6 C28 O5 124.0(3) . .
O6 C28 C24 122.2(3) . .
O5 C28 C24 113.8(3) . .
C30 C29 C34 119.6(3) . .
C30 C29 C35 118.4(3) . .
C34 C29 C35 122.0(3) . .
C29 C30 C31 121.1(4) . .
C29 C30 H30A 119.5 . .
C31 C30 H30A 119.5 . .
C30 C31 C32 119.0(4) . .
C30 C31 C36 119.4(3) . .
C32 C31 C36 121.5(3) . .
C31 C32 C33 120.7(4) . .
C31 C32 H32A 119.7 . .
C33 C32 H32A 119.7 . .
C32 C33 C34 119.5(3) . .
C32 C33 C37 118.9(3) . .
C34 C33 C37 121.5(3) . .
C29 C34 C33 120.0(3) . .
C29 C34 H34A 120.0 . .
C33 C34 H34A 120.0 . .
O8 C35 O7 123.7(4) . .
O8 C35 C29 122.0(3) . .
O7 C35 C29 114.3(3) . .
O10 C36 O9 123.4(4) . .
O10 C36 C31 120.7(4) . .
O9 C36 C31 115.9(4) . .
O11 C37 O12 123.7(4) . .
O11 C37 C33 123.1(4) . .
O12 C37 C33 113.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.321(5) .
N1 C3 1.373(5) .
N1 C1 1.486(5) .
N2 C2 1.338(5) .
N2 C4 1.379(5) .
N2 C5 1.431(5) .
N3 C5 1.319(5) .
N3 C9 1.323(4) .
N4 C10 1.341(4) .
N4 C11 1.387(4) .
N4 C9 1.436(5) .
N5 C10 1.316(5) .
N5 C12 1.378(5) .
N5 C13 1.481(4) .
O1 C26 1.298(5) .
O1 H1C 0.8200 .
O2 C26 1.211(5) .
O3 C27 1.237(4) .
O4 C27 1.249(4) .
O5 C28 1.304(4) .
O5 H5A 0.8200 .
O6 C28 1.207(4) .
O7 C35 1.304(5) .
O7 H7B 0.8200 .
O8 C35 1.208(5) .
O9 C36 1.265(5) .
O10 C36 1.225(5) .
O10 H10B 0.8200 .
O11 C37 1.206(5) .
O12 C37 1.320(5) .
C1 C17 1.501(5) 2_655
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9300 .
C3 C4 1.340(5) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.379(5) .
C6 C7 1.384(6) .
C6 H6A 0.9300 .
C7 C8 1.379(6) .
C7 H7A 0.9300 .
C8 C9 1.378(5) .
C8 H8A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.342(5) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.504(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C19 1.386(5) .
C14 C15 1.388(5) .
C15 C16 1.377(6) .
C15 H15A 0.9300 .
C16 C17 1.383(5) .
C16 H16A 0.9300 .
C17 C18 1.393(5) .
C17 C1 1.501(5) 2_655
C18 C19 1.365(6) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C25 1.386(5) .
C20 C21 1.390(5) .
C20 C26 1.496(5) .
C21 C22 1.390(5) .
C21 H21A 0.9300 .
C22 C23 1.389(5) .
C22 C27 1.518(5) .
C23 C24 1.393(5) .
C23 H23A 0.9300 .
C24 C25 1.385(5) .
C24 C28 1.491(5) .
C25 H25A 0.9300 .
C29 C30 1.383(5) .
C29 C34 1.391(5) .
C29 C35 1.497(5) .
C30 C31 1.384(5) .
C30 H30A 0.9300 .
C31 C32 1.389(5) .
C31 C36 1.501(5) .
C32 C33 1.390(5) .
C32 H32A 0.9300 .
C33 C34 1.392(5) .
C33 C37 1.494(5) .
C34 H34A 0.9300 .
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_4
C2 N1 C1 C17 -77.7(4) . 2_655
C3 N1 C1 C17 97.2(4) . 2_655
C3 N1 C2 N2 0.9(4) . .
C1 N1 C2 N2 176.5(3) . .
C4 N2 C2 N1 -0.7(4) . .
C5 N2 C2 N1 176.8(3) . .
C2 N1 C3 C4 -0.7(5) . .
C1 N1 C3 C4 -176.3(4) . .
N1 C3 C4 N2 0.2(5) . .
C2 N2 C4 C3 0.3(5) . .
C5 N2 C4 C3 -177.1(4) . .
C9 N3 C5 C6 0.9(6) . .
C9 N3 C5 N2 -177.5(3) . .
C2 N2 C5 N3 -0.5(5) . .
C4 N2 C5 N3 176.6(4) . .
C2 N2 C5 C6 -179.0(4) . .
C4 N2 C5 C6 -1.9(6) . .
N3 C5 C6 C7 -2.1(6) . .
N2 C5 C6 C7 176.3(4) . .
C5 C6 C7 C8 1.3(7) . .
C6 C7 C8 C9 0.5(6) . .
C5 N3 C9 C8 1.2(6) . .
C5 N3 C9 N4 -178.8(3) . .
C7 C8 C9 N3 -1.8(6) . .
C7 C8 C9 N4 178.1(4) . .
C10 N4 C9 N3 -1.3(5) . .
C11 N4 C9 N3 177.0(3) . .
C10 N4 C9 C8 178.7(4) . .
C11 N4 C9 C8 -2.9(6) . .
C12 N5 C10 N4 -0.2(4) . .
C13 N5 C10 N4 -176.7(3) . .
C11 N4 C10 N5 0.5(4) . .
C9 N4 C10 N5 179.1(3) . .
C10 N4 C11 C12 -0.6(4) . .
C9 N4 C11 C12 -179.1(3) . .
N4 C11 C12 N5 0.4(4) . .
C10 N5 C12 C11 -0.2(4) . .
C13 N5 C12 C11 176.2(3) . .
C10 N5 C13 C14 87.3(4) . .
C12 N5 C13 C14 -88.6(4) . .
N5 C13 C14 C19 -72.7(4) . .
N5 C13 C14 C15 106.6(4) . .
C19 C14 C15 C16 -0.6(5) . .
C13 C14 C15 C16 -179.9(3) . .
C14 C15 C16 C17 -0.2(5) . .
C15 C16 C17 C18 1.2(5) . .
C15 C16 C17 C1 -175.7(3) . 2_655
C16 C17 C18 C19 -1.4(5) . .
C1 C17 C18 C19 175.5(3) 2_655 .
C17 C18 C19 C14 0.7(5) . .
C15 C14 C19 C18 0.3(5) . .
C13 C14 C19 C18 179.7(3) . .
C25 C20 C21 C22 -2.4(6) . .
C26 C20 C21 C22 176.2(3) . .
C20 C21 C22 C23 0.2(5) . .
C20 C21 C22 C27 -177.8(4) . .
C21 C22 C23 C24 2.4(6) . .
C27 C22 C23 C24 -179.6(3) . .
C22 C23 C24 C25 -2.8(6) . .
C22 C23 C24 C28 178.2(3) . .
C23 C24 C25 C20 0.5(5) . .
C28 C24 C25 C20 179.6(3) . .
C21 C20 C25 C24 2.1(6) . .
C26 C20 C25 C24 -176.5(4) . .
C25 C20 C26 O2 174.7(4) . .
C21 C20 C26 O2 -3.9(6) . .
C25 C20 C26 O1 -4.4(6) . .
C21 C20 C26 O1 177.0(4) . .
C23 C22 C27 O3 146.0(4) . .
C21 C22 C27 O3 -36.1(5) . .
C23 C22 C27 O4 -34.4(5) . .
C21 C22 C27 O4 143.5(4) . .
C25 C24 C28 O6 -1.8(6) . .
C23 C24 C28 O6 177.3(4) . .
C25 C24 C28 O5 178.7(3) . .
C23 C24 C28 O5 -2.2(5) . .
C34 C29 C30 C31 1.1(6) . .
C35 C29 C30 C31 -179.5(4) . .
C29 C30 C31 C32 0.7(6) . .
C29 C30 C31 C36 -177.4(4) . .
C30 C31 C32 C33 -2.6(6) . .
C36 C31 C32 C33 175.5(4) . .
C31 C32 C33 C34 2.7(6) . .
C31 C32 C33 C37 -175.5(4) . .
C30 C29 C34 C33 -1.0(6) . .
C35 C29 C34 C33 179.6(4) . .
C32 C33 C34 C29 -0.9(6) . .
C37 C33 C34 C29 177.3(4) . .
C30 C29 C35 O8 3.4(6) . .
C34 C29 C35 O8 -177.2(4) . .
C30 C29 C35 O7 -176.2(4) . .
C34 C29 C35 O7 3.2(6) . .
C30 C31 C36 O10 -153.7(4) . .
C32 C31 C36 O10 28.3(7) . .
C30 C31 C36 O9 28.9(6) . .
C32 C31 C36 O9 -149.1(4) . .
C32 C33 C37 O11 1.9(6) . .
C34 C33 C37 O11 -176.3(4) . .
C32 C33 C37 O12 -178.9(4) . .
C34 C33 C37 O12 2.9(6) . .
