#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:36:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179508 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/05/4340503.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_4340503
loop_
_publ_author_name
'Farràs, Pau'
'Escudero-Adán, Eduardo C'
'Viñas, Clara'
'Teixidor, Francesc'
_publ_section_title
;
 Controlling the pirouetting motion in rotaxanes by counterion exchange.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8654
_journal_page_last               8661
_journal_paper_doi               10.1021/ic501246e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C66 H96 N8 O6'
_chemical_formula_weight         1097.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.360(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7214(12)
_cell_length_b                   15.0961(16)
_cell_length_c                   19.566(2)
_cell_measurement_reflns_used    1249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.36
_cell_volume                     3104.7(6)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6602
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9633
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 TWINABS Version 2008/0 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6700
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0869
_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)+(0.1255P)²+1.5345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2513
_reflns_number_gt                4174
_reflns_number_total             6700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501246e_si_002.cif
_cod_data_source_block           mo_pf563_05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340503.cif.
;
_cod_original_cell_volume        3104.8(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N1A N 0.3440(5) 0.2132(4) 1.2811(2) 0.0428(12) Uani 1 1 d . . .
N2A N 0.2346(4) 0.1951(3) 1.03126(19) 0.0261(9) Uani 1 1 d . . .
H2A H 0.3170 0.1898 1.0333 0.031 Uiso 1 1 calc R . .
N3A N 0.3099(4) -0.1819(3) 0.8391(2) 0.0252(9) Uani 1 1 d . . .
H3na H 0.3693 -0.1749 0.8767 0.030 Uiso 1 1 calc R . .
O1A O 0.0813(3) 0.2180(3) 1.09441(18) 0.0369(9) Uani 1 1 d . . .
O2A O 0.2700(4) -0.2221(3) 0.72525(18) 0.0405(10) Uani 1 1 d . . .
C1A C 0.4667(5) 0.2136(4) 1.2780(3) 0.0342(12) Uani 1 1 d . . .
H1A H 0.5267 0.2143 1.3207 0.041 Uiso 1 1 calc R . .
C2A C 0.5133(5) 0.2129(3) 1.2167(2) 0.0219(10) Uani 1 1 d . . .
C3A C 0.4248(5) 0.2154(3) 1.1550(2) 0.0233(10) Uani 1 1 d . . .
H3A H 0.4525 0.2189 1.1118 0.028 Uiso 1 1 calc R . .
C4A C 0.2958(5) 0.2128(3) 1.1556(2) 0.0231(10) Uani 1 1 d . . .
C5A C 0.2604(5) 0.2113(3) 1.2209(2) 0.0317(12) Uani 1 1 d . . .
H5A H 0.1723 0.2088 1.2223 0.038 Uiso 1 1 calc R . .
C6A C 0.1935(5) 0.2096(3) 1.0912(2) 0.0242(10) Uani 1 1 d . . .
C7A C 0.1502(5) 0.1878(3) 0.9636(2) 0.0279(11) Uani 1 1 d . . .
H7A1 H 0.1745 0.2325 0.9316 0.033 Uiso 1 1 calc R . .
H7A2 H 0.0619 0.2004 0.9687 0.033 Uiso 1 1 calc R . .
C8A C 0.1559(4) 0.0962(3) 0.9324(2) 0.0219(10) Uani 1 1 d . . .
C9A C 0.1798(4) 0.0861(3) 0.8653(2) 0.0227(10) Uani 1 1 d . . .
H9A H 0.1925 0.1368 0.8387 0.027 Uiso 1 1 calc R . .
C10A C 0.1850(4) 0.0015(3) 0.8374(2) 0.0249(10) Uani 1 1 d . . .
H10A H 0.2009 -0.0046 0.7915 0.030 Uiso 1 1 calc R . .
C11A C 0.1679(4) -0.0735(3) 0.8746(2) 0.0235(10) Uani 1 1 d . . .
C12A C 0.1436(5) -0.0633(3) 0.9422(2) 0.0271(10) Uani 1 1 d . . .
H12A H 0.1307 -0.1137 0.9690 0.033 Uiso 1 1 calc R . .
C13A C 0.1385(5) 0.0215(3) 0.9695(2) 0.0246(10) Uani 1 1 d . . .
H13A H 0.1225 0.0279 1.0153 0.030 Uiso 1 1 calc R . .
C14A C 0.1784(5) -0.1658(3) 0.8450(3) 0.0297(11) Uani 1 1 d . . .
H14A H 0.1514 -0.2105 0.8761 0.036 Uiso 1 1 calc R . .
H14B H 0.1220 -0.1706 0.7986 0.036 Uiso 1 1 calc R . .
C15A C 0.3465(5) -0.2067(3) 0.7801(2) 0.0235(10) Uani 1 1 d . . .
N1B N 0.5012(4) 0.1612(2) 0.90668(19) 0.0285(9) Uani 1 1 d DU . .
O1B O 0.5100(4) 0.1612(2) 1.02261(15) 0.0305(8) Uani 1 1 d . . .
C1B C 0.5009(4) 0.0203(3) 0.9708(2) 0.0225(9) Uani 1 1 d . . .
H1B H 0.4996 -0.0135 0.9297 0.027 Uiso 1 1 calc R C .
C2B C 0.5048(5) 0.1188(3) 0.9671(2) 0.0242(10) Uani 1 1 d . C .
C3B C 0.4840(5) 0.1169(3) 0.8378(2) 0.0269(11) Uani 1 1 d . B .
H3B1 H 0.4212 0.1512 0.8042 0.032 Uiso 1 1 calc R . .
H3B2 H 0.4470 0.0575 0.8419 0.032 Uiso 1 1 calc R . .
C4B C 0.6043(6) 0.1058(4) 0.8076(2) 0.0363(11) Uani 1 1 d DU . .
H4BA H 0.6475 0.1614 0.8177 0.044 Uiso 0.75 1 d PR A 1
H4BB H 0.6433 0.1610 0.7991 0.044 Uiso 0.25 1 d PR A 2
C5B C 0.5716(8) 0.1041(5) 0.7270(2) 0.0411(13) Uani 0.75 1 d PDU B 1
H5B1 H 0.5207 0.1573 0.7103 0.049 Uiso 0.75 1 calc PR B 1
H5B2 H 0.6515 0.1071 0.7090 0.049 Uiso 0.75 1 calc PR B 1
C6B C 0.4974(9) 0.0216(5) 0.6975(3) 0.0495(14) Uani 0.75 1 d PDU B 1
H6B1 H 0.4225 0.0142 0.7195 0.059 Uiso 0.75 1 calc PR B 1
H6B2 H 0.5522 -0.0314 0.7087 0.059 Uiso 0.75 1 calc PR B 1
C5" C 0.560(2) 0.0493(11) 0.7415(7) 0.0423(18) Uani 0.25 1 d PDU B 2
H5"1 H 0.6362 0.0278 0.7253 0.051 Uiso 0.25 1 calc PR B 2
H5"2 H 0.5149 -0.0034 0.7548 0.051 Uiso 0.25 1 calc PR B 2
C6" C 0.472(2) 0.0944(11) 0.6795(7) 0.0506(18) Uani 0.25 1 d PDU B 2
H6"1 H 0.5111 0.1499 0.6670 0.061 Uiso 0.25 1 calc PR B 2
H6"2 H 0.3890 0.1089 0.6918 0.061 Uiso 0.25 1 calc PR B 2
C7B C 0.4530(8) 0.0288(5) 0.6178(3) 0.0670(16) Uani 1 1 d DU . .
H7BA H 0.5261 0.0381 0.5971 0.080 Uiso 0.75 1 d PR B 1
H7BB H 0.3979 0.0791 0.6067 0.080 Uiso 0.75 1 d PR B 1
H7BC H 0.4313 0.0695 0.5796 0.080 Uiso 0.25 1 d PR B 2
H7BD H 0.5397 0.0127 0.6178 0.080 Uiso 0.25 1 d PR B 2
C8B C 0.3834(10) -0.0542(6) 0.5858(4) 0.093(3) Uani 1 1 d U B .
H8B1 H 0.4453 -0.1011 0.5831 0.140 Uiso 1 1 d R . .
H8B2 H 0.3354 -0.0409 0.5389 0.140 Uiso 1 1 d R . .
H8B3 H 0.3247 -0.0738 0.6153 0.140 Uiso 1 1 d R . .
C9B C 0.6945(5) 0.0405(4) 0.8463(3) 0.0410(14) Uani 1 1 d . B .
H9B1 H 0.6543 -0.0188 0.8404 0.049 Uiso 1 1 calc R . .
H9B2 H 0.7093 0.0554 0.8965 0.049 Uiso 1 1 calc R . .
C10B C 0.8233(6) 0.0353(5) 0.8240(3) 0.0543(17) Uani 1 1 d . . .
H10B H 0.8108 0.0157 0.7754 0.081 Uiso 1 1 calc R B .
H10C H 0.8781 -0.0071 0.8539 0.081 Uiso 1 1 calc R . .
H10D H 0.8635 0.0939 0.8286 0.081 Uiso 1 1 calc R . .
C11B C 0.4894(6) 0.2595(3) 0.9053(3) 0.0308(13) Uani 0.90 1 d PD C 1
H11A H 0.4535 0.2785 0.9458 0.037 Uiso 0.90 1 calc PR C 1
H11B H 0.4281 0.2769 0.8626 0.037 Uiso 0.90 1 calc PR C 1
C12B C 0.6141(7) 0.3094(4) 0.9068(4) 0.0457(17) Uani 0.90 1 d P C 1
H12B H 0.6460 0.2931 0.8660 0.055 Uiso 0.68 1 d PR C 1
H12C H 0.6226 0.3001 0.8594 0.055 Uiso 0.23 1 d PR C 2
C13B C 0.5840(6) 0.4048(3) 0.9025(3) 0.0538(16) Uani 1 1 d DU . .
H13B H 0.5245 0.4158 0.9344 0.065 Uiso 0.90 1 d PR C 1
H13C H 0.6638 0.4361 0.9228 0.065 Uiso 0.90 1 d PR C 1
H13d H 0.5608 0.4315 0.9428 0.065 Uiso 0.10 1 d PR C 2
H13e H 0.6745 0.3970 0.9096 0.065 Uiso 0.10 1 d PR C 2
C14B C 0.5311(7) 0.4485(4) 0.8381(4) 0.0612(19) Uani 1 1 d D C .
H14C H 0.4523 0.4185 0.8208 0.073 Uiso 0.75 1 d PR D 1
H14D H 0.5863 0.4369 0.8060 0.073 Uiso 0.75 1 d PR D 1
H14E H 0.4407 0.4398 0.8261 0.073 Uiso 0.25 1 d PR D 2
H14F H 0.5706 0.4289 0.8008 0.073 Uiso 0.25 1 d PR D 2
C15B C 0.5041(9) 0.5480(4) 0.8362(4) 0.0426(18) Uani 0.75 1 d PDU C 1
H15A H 0.5815 0.5798 0.8596 0.051 Uiso 0.75 1 calc PR C 1
H15B H 0.4836 0.5680 0.7870 0.051 Uiso 0.75 1 calc PR C 1
C16B C 0.3995(10) 0.5703(6) 0.8700(5) 0.062(2) Uani 0.75 1 d PU C 1
H16A H 0.3215 0.5418 0.8452 0.093 Uiso 0.75 1 calc PR C 1
H16B H 0.3877 0.6347 0.8693 0.093 Uiso 0.75 1 calc PR C 1
H16C H 0.4186 0.5495 0.9184 0.093 Uiso 0.75 1 calc PR C 1
C15" C 0.582(3) 0.5429(8) 0.8574(13) 0.052(3) Uani 0.25 1 d PDU C 2
H15C H 0.5287 0.5837 0.8241 0.063 Uiso 0.25 1 d PR C 2
H15D H 0.6673 0.5442 0.8456 0.063 Uiso 0.25 1 d PR C 2
C16" C 0.583(4) 0.591(2) 0.9361(17) 0.087(7) Uani 0.25 1 d PU C 2
H16D H 0.5113 0.5692 0.9554 0.130 Uiso 0.25 1 calc PR C 2
H16E H 0.5755 0.6558 0.9301 0.130 Uiso 0.25 1 calc PR C 2
H16F H 0.6629 0.5773 0.9680 0.130 Uiso 0.25 1 calc PR C 2
C17B C 0.7169(8) 0.2854(5) 0.9707(5) 0.0363(16) Uani 0.70 1 d PU C 1
H17A H 0.6893 0.3066 1.0133 0.044 Uiso 0.70 1 calc PR C 1
H17B H 0.7244 0.2201 0.9739 0.044 Uiso 0.70 1 calc PR C 1
C17" C 0.728(3) 0.280(2) 0.9324(18) 0.042(4) Uani 0.20 1 d PU C 2
H17C H 0.7512 0.2356 0.8995 0.051 Uiso 0.20 1 d PR C 2
H17D H 0.7079 0.2444 0.9715 0.051 Uiso 0.20 1 d PR C 2
C18B C 0.8457(6) 0.3237(4) 0.9691(3) 0.0494(15) Uani 0.90 1 d PU . .
H18A H 0.9052 0.3070 1.0104 0.074 Uiso 0.68 1 d PR C 1
H18B H 0.8732 0.3004 0.9289 0.074 Uiso 0.68 1 d PR C 1
H18C H 0.8412 0.3871 0.9660 0.074 Uiso 0.68 1 d PR C 1
H18D H 0.9062 0.2775 0.9844 0.074 Uiso 0.23 1 d PR C 2
H18E H 0.8765 0.3609 0.9362 0.074 Uiso 0.23 1 d PR C 2
H18F H 0.8342 0.3585 1.0085 0.074 Uiso 0.23 1 d PR C 2
C11' C 0.5982(6) 0.2397(4) 0.9144(3) 0.035(2) Uani 0.10 1 d PRDU C 3
H11C H 0.6682 0.2281 0.8894 0.042 Uiso 0.10 1 calc PR C 3
H11D H 0.6341 0.2531 0.9639 0.042 Uiso 0.10 1 calc PR C 3
C12' C 0.5076(6) 0.3161(4) 0.8787(3) 0.043(2) Uani 0.10 1 d PRDU C 3
H12' H 0.4824 0.3098 0.8270 0.052 Uiso 0.10 1 calc PR C 3
C17' C 0.3929(6) 0.3255(4) 0.9154(3) 0.042(3) Uani 0.10 1 d PRDU C 3
H17E H 0.3241 0.3579 0.8841 0.051 Uiso 0.10 1 calc PR C 3
H17F H 0.3605 0.2657 0.9231 0.051 Uiso 0.10 1 calc PR C 3
C18' C 0.4223(6) 0.3711(4) 0.9812(3) 0.041(5) Uani 0.10 1 d PRDU C 3
H18G H 0.4378 0.3277 1.0192 0.061 Uiso 0.10 1 calc PR C 3
H18H H 0.3506 0.4091 0.9863 0.061 Uiso 0.10 1 calc PR C 3
H18I H 0.4985 0.4075 0.9829 0.061 Uiso 0.10 1 calc PR C 3
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
C1A N1A C5A 117.4(4) . .
C6A N2A C7A 123.6(4) . .
C15A N3A C14A 124.5(4) . .
N1A C1A C2A 124.6(5) . .
C3A C2A C1A 117.0(4) . .
C3A C2A C15A 123.4(4) . 3_657
C1A C2A C15A 119.6(4) . 3_657
C2A C3A C4A 120.4(4) . .
C3A C4A C5A 117.3(5) . .
C3A C4A C6A 124.0(4) . .
C5A C4A C6A 118.7(4) . .
N1A C5A C4A 123.2(5) . .
O1A C6A N2A 123.6(4) . .
O1A C6A C4A 121.2(4) . .
N2A C6A C4A 115.2(4) . .
N2A C7A C8A 111.7(4) . .
C13A C8A C9A 118.6(4) . .
C13A C8A C7A 121.0(4) . .
C9A C8A C7A 120.5(4) . .
C8A C9A C10A 119.8(4) . .
C11A C10A C9A 121.7(4) . .
C10A C11A C12A 118.4(4) . .
C10A C11A C14A 121.6(4) . .
C12A C11A C14A 120.0(4) . .
C13A C12A C11A 119.4(4) . .
C8A C13A C12A 122.1(4) . .
N3A C14A C11A 109.2(4) . .
O2A C15A N3A 122.7(5) . .
O2A C15A C2A 121.0(4) . 3_657
N3A C15A C2A 116.3(4) . 3_657
C2B N1B C3B 124.3(4) . .
C2B N1B C11B 118.7(4) . .
C3B N1B C11B 116.0(4) . .
C2B N1B C11' 111.9(4) . .
C3B N1B C11' 113.0(4) . .
C11B N1B C11' 45.5(4) . .
C1B C1B C2B 121.2(5) 3_657 .
O1B C2B N1B 120.7(4) . .
O1B C2B C1B 117.7(4) . .
N1B C2B C1B 121.6(4) . .
N1B C3B C4B 115.9(4) . .
C9B C4B C3B 113.0(4) . .
C9B C4B C5" 97.1(8) . .
C3B C4B C5" 103.8(10) . .
C9B C4B C5B 120.3(5) . .
C3B C4B C5B 110.8(5) . .
C5" C4B C5B 33.6(7) . .
C6B C5B C4B 113.4(5) . .
C5B C6B C7B 111.0(5) . .
C6" C5" C4B 117.1(9) . .
C5" C6" C7B 107.3(7) . .
C8B C7B C6B 112.6(6) . .
C8B C7B C6" 145.5(12) . .
C6B C7B C6" 44.6(7) . .
C4B C9B C10B 115.1(5) . .
N1B C11B C12B 114.8(5) . .
C13B C12B C11B 107.4(5) . .
C13B C12B C17B 113.0(6) . .
C11B C12B C17B 112.5(6) . .
C14B C13B C12B 122.9(6) . .
C14B C13B C12' 92.2(5) . .
C12B C13B C12' 44.7(4) . .
C13B C14B C15B 120.9(6) . .
C13B C14B C15" 98.6(10) . .
C15B C14B C15" 32.4(10) . .
C16B C15B C14B 112.1(7) . .
C14B C15" C16" 124(2) . .
C18B C17B C12B 114.0(6) . .
C17" C18B C17B 30.6(13) . .
N1B C11' C12' 99.9(3) . .
C17' C12' C11' 109.7 . .
C17' C12' C13B 101.4(4) . .
C11' C12' C13B 104.4(3) . .
C18' C17' C12' 113.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C1A 1.329(7) .
N1A C5A 1.332(7) .
N2A C6A 1.350(6) .
N2A C7A 1.453(5) .
N3A C15A 1.344(6) .
N3A C14A 1.457(6) .
O1A C6A 1.223(6) .
O2A C15A 1.238(6) .
C1A C2A 1.387(7) .
C2A C3A 1.381(6) .
C2A C15A 1.495(7) 3_657
C3A C4A 1.386(7) .
C4A C5A 1.404(6) .
C4A C6A 1.499(7) .
C7A C8A 1.518(6) .
C8A C13A 1.373(6) .
C8A C9A 1.395(6) .
C9A C10A 1.395(6) .
C10A C11A 1.378(7) .
C11A C12A 1.406(6) .
C11A C14A 1.521(6) .
C12A C13A 1.392(7) .
C15A C2A 1.495(7) 3_657
N1B C2B 1.338(6) .
N1B C3B 1.484(6) .
N1B C11B 1.490(6) .
N1B C11' 1.565(6) .
O1B C2B 1.253(5) .
C1B C1B 1.299(9) 3_657
C1B C2B 1.490(7) .
C3B C4B 1.531(8) .
C4B C9B 1.481(7) .
C4B C5" 1.545(5) .
C4B C5B 1.545(5) .
C5B C6B 1.529(5) .
C6B C7B 1.542(5) .
C5" C6" 1.541(5) .
C6" C7B 1.544(5) .
C7B C8B 1.528(10) .
C9B C10B 1.529(8) .
C11B C12B 1.530(9) .
C12B C13B 1.474(8) .
C12B C17B 1.539(10) .
C13B C14B 1.438(8) .
C13B C12' 1.590(5) .
C14B C15B 1.528(5) .
C14B C15" 1.545(5) .
C15B C16B 1.450(12) .
C15" C16" 1.70(4) .
C17B C18B 1.503(10) .
C17" C18B 1.48(3) .
C11' C12' 1.5794 .
C12' C17' 1.5479 .
C17' C18' 1.4379 .
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
C5A N1A C1A C2A 0.6(9) . .
N1A C1A C2A C3A 2.5(8) . .
N1A C1A C2A C15A -175.5(5) . 3_657
C1A C2A C3A C4A -4.1(7) . .
C15A C2A C3A C4A 173.9(4) 3_657 .
C2A C3A C4A C5A 2.5(7) . .
C2A C3A C4A C6A -176.1(4) . .
C1A N1A C5A C4A -2.3(8) . .
C3A C4A C5A N1A 0.8(8) . .
C6A C4A C5A N1A 179.5(5) . .
C7A N2A C6A O1A 0.0(8) . .
C7A N2A C6A C4A 178.6(4) . .
C3A C4A C6A O1A -171.2(5) . .
C5A C4A C6A O1A 10.1(7) . .
C3A C4A C6A N2A 10.1(7) . .
C5A C4A C6A N2A -168.5(4) . .
C6A N2A C7A C8A -116.0(5) . .
N2A C7A C8A C13A 52.6(6) . .
N2A C7A C8A C9A -127.0(5) . .
C13A C8A C9A C10A 0.3(7) . .
C7A C8A C9A C10A 179.8(4) . .
C8A C9A C10A C11A -0.4(7) . .
C9A C10A C11A C12A 0.5(7) . .
C9A C10A C11A C14A -177.7(5) . .
C10A C11A C12A C13A -0.5(7) . .
C14A C11A C12A C13A 177.8(4) . .
C9A C8A C13A C12A -0.2(7) . .
C7A C8A C13A C12A -179.8(5) . .
C11A C12A C13A C8A 0.3(7) . .
C15A N3A C14A C11A -125.5(5) . .
C10A C11A C14A N3A 67.4(6) . .
C12A C11A C14A N3A -110.8(5) . .
C14A N3A C15A O2A -3.4(7) . .
C14A N3A C15A C2A 175.3(4) . 3_657
C3B N1B C2B O1B -174.5(5) . .
C11B N1B C2B O1B -6.4(7) . .
C11' N1B C2B O1B 43.7(7) . .
C3B N1B C2B C1B 4.5(7) . .
C11B N1B C2B C1B 172.5(4) . .
C11' N1B C2B C1B -137.3(5) . .
C1B C1B C2B O1B 1.9(9) 3_657 .
C1B C1B C2B N1B -177.1(6) 3_657 .
C2B N1B C3B C4B -102.7(6) . .
C11B N1B C3B C4B 89.0(5) . .
C11' N1B C3B C4B 38.8(6) . .
N1B C3B C4B C9B 69.8(6) . .
N1B C3B C4B C5" 173.7(8) . .
N1B C3B C4B C5B -151.8(4) . .
C9B C4B C5B C6B 66.9(9) . .
C3B C4B C5B C6B -68.0(8) . .
C5" C4B C5B C6B 15.5(16) . .
C4B C5B C6B C7B 172.9(7) . .
C9B C4B C5" C6" -173.3(19) . .
C3B C4B C5" C6" 71(2) . .
C5B C4B C5" C6" -36.2(16) . .
C4B C5" C6" C7B 173.8(16) . .
C5B C6B C7B C8B 177.6(7) . .
C5B C6B C7B C6" -34.3(16) . .
C5" C6" C7B C8B 78(3) . .
C5" C6" C7B C6B 18.7(12) . .
C3B C4B C9B C10B -172.7(5) . .
C5" C4B C9B C10B 79.0(11) . .
C5B C4B C9B C10B 53.2(8) . .
C2B N1B C11B C12B 100.4(6) . .
C3B N1B C11B C12B -90.6(6) . .
C11' N1B C11B C12B 7.0(5) . .
N1B C11B C12B C13B 178.0(5) . .
N1B C11B C12B C17B -57.1(7) . .
C11B C12B C13B C14B -79.6(9) . .
C17B C12B C13B C14B 155.8(7) . .
C11B C12B C13B C12' -25.6(5) . .
C17B C12B C13B C12' -150.3(9) . .
C12B C13B C14B C15B -178.7(7) . .
C12' C13B C14B C15B 146.6(7) . .
C12B C13B C14B C15" -153.4(13) . .
C12' C13B C14B C15" 171.9(13) . .
C13B C14B C15B C16B -69.4(11) . .
C15" C14B C15B C16B -121(2) . .
C13B C14B C15" C16" -42(3) . .
C15B C14B C15" C16" 95(3) . .
C13B C12B C17B C18B -65.9(9) . .
C11B C12B C17B C18B 172.3(6) . .
C12B C17B C18B C17" -42(2) . .
C2B N1B C11' C12' -129.8(3) . .
C3B N1B C11' C12' 84.0(3) . .
C11B N1B C11' C12' -20.5(4) . .
N1B C11' C12' C17' 56.1(3) . .
N1B C11' C12' C13B 164.1(6) . .
C14B C13B C12' C17' -98.5(4) . .
C12B C13B C12' C17' 124.3(5) . .
C14B C13B C12' C11' 147.5(4) . .
C12B C13B C12' C11' 10.3(5) . .
C11' C12' C17' C18' 77.2 . .
C13B C12' C17' C18' -32.7(3) . .
