#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:50:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179542 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/11/4501154.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_4501154
loop_
_publ_author_name
'Hogan, Greg A.'
'Rath, Nigam P.'
'Beatty, Alicia M.'
_publ_section_title
;
 A Stable Hydrogen-Bonded Coordination Network with Removable Guests
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3740
_journal_paper_doi               10.1021/cg200793f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C14 H18 N2, C14 H10 N2 O10 Zn, C6 H5 N O2'
_chemical_formula_sum            'C34 H33 N5 O12 Zn'
_chemical_formula_weight         769.02
_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                90.0910(10)
_cell_angle_beta                 94.6460(10)
_cell_angle_gamma                100.0870(10)
_cell_formula_units_Z            1
_cell_length_a                   5.2035(2)
_cell_length_b                   8.3292(3)
_cell_length_c                   19.7543(7)
_cell_measurement_reflns_used    3670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.48
_cell_volume                     840.06(5)
_computing_cell_refinement       'Bruker-Apex II (Bruker, 2006)'
_computing_data_collection       'Bruker-Apex II (Bruker, 2006)'
_computing_data_reduction        'Bruker-SAINT   (Bruker, 2006)'
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.8902
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0362
_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)+(0.0470P)²+0.7603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3599
_reflns_number_total             3842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200793f_si_002.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501154
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.0000 0.01356(10) Uani 1 2 d S . .
O1 O 0.3180(2) 0.15020(15) 0.05841(6) 0.0157(3) Uani 1 1 d . . .
H1A H 0.2877 0.1910 0.0968 0.019 Uiso 1 1 d R . .
H1B H 0.4517 0.0999 0.0684 0.019 Uiso 1 1 d R . .
O2 O -0.2469(2) 0.01175(16) 0.07689(7) 0.0161(3) Uani 1 1 d . . .
O3 O -0.3772(3) -0.11278(16) 0.17146(7) 0.0194(3) Uani 1 1 d . . .
O4 O -0.0433(4) -0.6146(2) 0.23986(8) 0.0340(4) Uani 1 1 d . . .
O5 O 0.2168(3) -0.71835(18) 0.17530(7) 0.0281(3) Uani 1 1 d . . .
N1 N 0.0590(3) -0.20847(18) 0.05544(8) 0.0134(3) Uani 1 1 d . . .
N2 N -0.4432(4) 0.1380(2) 0.25574(8) 0.0257(4) Uani 1 1 d . . .
H2A H -0.4321 0.0478 0.2309 0.039 Uiso 1 1 calc R . .
H2B H -0.2976 0.2148 0.2519 0.039 Uiso 1 1 calc R . .
H2C H -0.5878 0.1786 0.2401 0.039 Uiso 1 1 calc R . .
C1 C -0.2509(3) -0.1000(2) 0.12075(9) 0.0142(3) Uani 1 1 d . . .
C2 C -0.0851(3) -0.2292(2) 0.10925(9) 0.0134(3) Uani 1 1 d . . .
C3 C -0.0844(3) -0.3591(2) 0.15252(9) 0.0148(3) Uani 1 1 d . . .
H3A H -0.1909 -0.3706 0.1897 0.018 Uiso 1 1 calc R . .
C4 C 0.0748(3) -0.4731(2) 0.14094(9) 0.0144(3) Uani 1 1 d . . .
C5 C 0.2238(4) -0.4518(2) 0.08552(9) 0.0156(3) Uani 1 1 d . . .
H5A H 0.3337 -0.5275 0.0760 0.019 Uiso 1 1 calc R . .
C6 C 0.2108(3) -0.3185(2) 0.04398(9) 0.0148(3) Uani 1 1 d . . .
H6A H 0.3133 -0.3049 0.0061 0.018 Uiso 1 1 calc R . .
C7 C 0.0826(4) -0.6139(2) 0.18940(9) 0.0184(4) Uani 1 1 d . . .
C8 C -0.4625(5) 0.0943(3) 0.32718(10) 0.0244(4) Uani 1 1 d . . .
C9 C -0.6642(5) -0.0163(4) 0.34590(12) 0.0429(7) Uani 1 1 d . A .
C10 C -0.6752(5) -0.0517(4) 0.41462(12) 0.0447(7) Uani 1 1 d . . .
H10A H -0.8177 -0.1293 0.4280 0.054 Uiso 1 1 calc R A .
C11 C -0.4914(4) 0.0198(3) 0.46334(10) 0.0241(4) Uani 1 1 d . . .
C12 C -0.3402(16) 0.1581(8) 0.4430(3) 0.0410(16) Uani 0.50 1 d P A 1
H12A H -0.2394 0.2308 0.4761 0.049 Uiso 0.50 1 calc PR A 1
C13 C -0.3299(17) 0.1955(7) 0.3741(3) 0.0428(16) Uani 0.50 1 d P A 1
H13A H -0.2266 0.2945 0.3611 0.051 Uiso 0.50 1 calc PR A 1
C14 C -0.8974(11) -0.0575(8) 0.2956(3) 0.0335(11) Uani 0.50 1 d P A 1
H14A H -1.0008 0.0302 0.2953 0.050 Uiso 0.50 1 calc PR A 1
H14B H -1.0053 -0.1598 0.3082 0.050 Uiso 0.50 1 calc PR A 1
H14C H -0.8389 -0.0697 0.2502 0.050 Uiso 0.50 1 calc PR A 1
C12' C -0.2451(10) 0.1037(8) 0.4413(3) 0.0269(11) Uani 0.50 1 d P A 2
H12B H -0.0956 0.1306 0.4728 0.032 Uiso 0.50 1 calc PR A 2
C13' C -0.2311(10) 0.1438(7) 0.3739(3) 0.0246(11) Uani 0.50 1 d P A 2
H13B H -0.0741 0.2025 0.3583 0.030 Uiso 0.50 1 calc PR A 2
C14' C -0.8197(17) -0.1537(12) 0.2899(3) 0.078(3) Uani 0.50 1 d P A 2
H14D H -0.7240 -0.2448 0.2881 0.118 Uiso 0.50 1 calc PR A 2
H14E H -0.8308 -0.1041 0.2450 0.118 Uiso 0.50 1 calc PR A 2
H14F H -0.9966 -0.1938 0.3032 0.118 Uiso 0.50 1 calc PR A 2
C1S C -0.503(2) -0.4993(16) 0.4777(4) 0.124(6) Uani 0.50 1 d PGU B -1
C2S C -0.2611(17) -0.4451(18) 0.4527(5) 0.219(12) Uani 0.50 1 d PGU B -1
H2S H -0.1057 -0.4322 0.4824 0.263 Uiso 0.50 1 calc PR B -1
C3S C -0.2468(18) -0.4099(16) 0.3842(6) 0.214(9) Uani 0.50 1 d PGU B -1
H3S H -0.0816 -0.3729 0.3671 0.256 Uiso 0.50 1 calc PR B -1
C4S C -0.474(2) -0.4288(13) 0.3407(4) 0.144(6) Uani 0.50 1 d PGU B -1
H4S H -0.4644 -0.4048 0.2939 0.173 Uiso 0.50 1 calc PR B -1
C5S C -0.7159(19) -0.4830(16) 0.3657(5) 0.179(8) Uani 0.50 1 d PGU B -1
H5S H -0.8713 -0.4959 0.3360 0.215 Uiso 0.50 1 calc PR B -1
C6S C -0.7302(17) -0.5182(17) 0.4342(5) 0.147(8) Uani 0.50 1 d PGU B -1
H6S H -0.8954 -0.5552 0.4513 0.176 Uiso 0.50 1 calc PR B -1
O1S O -0.357(4) -0.5241(19) 0.5925(10) 0.251(10) Uani 0.50 1 d PU B -1
O2S O -0.719(3) -0.610(2) 0.5694(5) 0.171(6) Uani 0.50 1 d PU B -1
N1S N -0.554(3) -0.558(2) 0.5475(10) 0.149(6) Uani 0.50 1 d PU B -1
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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O2 180.0 2 .
O2 Zn1 N1 79.71(5) 2 2
O2 Zn1 N1 100.29(5) . 2
O2 Zn1 N1 100.29(5) 2 .
O2 Zn1 N1 79.71(5) . .
N1 Zn1 N1 180.00(8) 2 .
O2 Zn1 O1 91.09(5) 2 2
O2 Zn1 O1 88.91(5) . 2
N1 Zn1 O1 91.77(5) 2 2
N1 Zn1 O1 88.23(5) . 2
O2 Zn1 O1 88.91(5) 2 .
O2 Zn1 O1 91.09(5) . .
N1 Zn1 O1 88.23(5) 2 .
N1 Zn1 O1 91.77(5) . .
O1 Zn1 O1 180.0 2 .
Zn1 O1 H1A 118.4 . .
Zn1 O1 H1B 112.8 . .
H1A O1 H1B 104.7 . .
C1 O2 Zn1 115.48(11) . .
C6 N1 C2 118.19(15) . .
C6 N1 Zn1 129.86(12) . .
C2 N1 Zn1 111.94(11) . .
C8 N2 H2A 109.5 . .
C8 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
C8 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
O3 C1 O2 125.95(16) . .
O3 C1 C2 117.49(16) . .
O2 C1 C2 116.56(15) . .
N1 C2 C3 122.80(16) . .
N1 C2 C1 116.26(15) . .
C3 C2 C1 120.95(16) . .
C2 C3 C4 119.09(16) . .
C2 C3 H3A 120.5 . .
C4 C3 H3A 120.5 . .
C5 C4 C3 118.18(16) . .
C5 C4 C7 122.33(16) . .
C3 C4 C7 119.49(16) . .
C4 C5 C6 119.30(16) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
N1 C6 C5 122.44(16) . .
N1 C6 H6A 118.8 . .
C5 C6 H6A 118.8 . .
O4 C7 O5 125.58(18) . .
O4 C7 C4 116.87(17) . .
O5 C7 C4 117.55(17) . .
C13 C8 C9 118.0(3) . .
C13 C8 C13' 29.8(3) . .
C9 C8 C13' 120.3(3) . .
C13 C8 N2 118.4(3) . .
C9 C8 N2 120.6(2) . .
C13' C8 N2 117.5(3) . .
C8 C9 C10 118.3(2) . .
C8 C9 C14 117.0(3) . .
C10 C9 C14 122.4(3) . .
C8 C9 C14' 119.2(3) . .
C10 C9 C14' 118.3(3) . .
C14 C9 C14' 35.5(4) . .
C11 C10 C9 123.0(2) . .
C11 C10 H10A 118.5 . .
C9 C10 H10A 118.5 . .
C12 C11 C10 113.8(3) . .
C12 C11 C12' 29.9(3) . .
C10 C11 C12' 117.4(3) . .
C12 C11 C11 121.8(3) . 2_456
C10 C11 C11 121.9(2) . 2_456
C12' C11 C11 119.0(3) . 2_456
C11 C12 C13 121.3(5) . .
C11 C12 H12A 119.4 . .
C13 C12 H12A 119.4 . .
C8 C13 C12 120.4(5) . .
C8 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13' C12' C11 118.9(4) . .
C13' C12' H12B 120.6 . .
C11 C12' H12B 120.6 . .
C12' C13' C8 118.4(4) . .
C12' C13' H13B 120.8 . .
C8 C13' H13B 120.8 . .
C9 C14' H14D 109.5 . .
C9 C14' H14E 109.5 . .
H14D C14' H14E 109.5 . .
C9 C14' H14F 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
C2S C1S C6S 120.0 . .
C2S C1S N1S 127.5(10) . .
C6S C1S N1S 112.2(10) . .
C1S C2S C3S 120.0 . .
C1S C2S H2S 120.0 . .
C3S C2S H2S 120.0 . .
C2S C3S C4S 120.0 . .
C2S C3S H3S 120.0 . .
C4S C3S H3S 120.0 . .
C5S C4S C3S 120.0 . .
C5S C4S H4S 120.0 . .
C3S C4S H4S 120.0 . .
C6S C5S C4S 120.0 . .
C6S C5S H5S 120.0 . .
C4S C5S H5S 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6S 120.0 . .
C1S C6S H6S 120.0 . .
O2S N1S O1S 111(2) . .
O2S N1S C1S 133.7(19) . .
O1S N1S C1S 115.1(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.0801(13) 2
Zn1 O2 2.0801(13) .
Zn1 N1 2.1088(15) 2
Zn1 N1 2.1088(15) .
Zn1 O1 2.1438(13) 2
Zn1 O1 2.1438(13) .
O1 H1A 0.8679 .
O1 H1B 0.8825 .
O2 C1 1.271(2) .
O3 C1 1.237(2) .
O4 C7 1.236(2) .
O5 C7 1.251(2) .
N1 C6 1.341(2) .
N1 C2 1.344(2) .
N2 C8 1.465(2) .
N2 H2A 0.9100 .
N2 H2B 0.9100 .
N2 H2C 0.9100 .
C1 C2 1.520(2) .
C2 C3 1.380(2) .
C3 C4 1.396(2) .
C3 H3A 0.9500 .
C4 C5 1.386(3) .
C4 C7 1.519(2) .
C5 C6 1.389(3) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C8 C13 1.317(7) .
C8 C9 1.347(3) .
C8 C13' 1.455(6) .
C9 C10 1.393(3) .
C9 C14 1.495(5) .
C9 C14' 1.647(7) .
C10 C11 1.358(3) .
C10 H10A 0.9500 .
C11 C12 1.357(6) .
C11 C12' 1.448(6) .
C11 C11 1.492(4) 2_456
C12 C13 1.400(8) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C12' C13' 1.378(8) .
C12' H12B 0.9500 .
C13' H13B 0.9500 .
C14' H14D 0.9800 .
C14' H14E 0.9800 .
C14' H14F 0.9800 .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S N1S 1.491(18) .
C2S C3S 1.3900 .
C2S H2S 0.9500 .
C3S C4S 1.3900 .
C3S H3S 0.9500 .
C4S C5S 1.3900 .
C4S H4S 0.9500 .
C5S C6S 1.3900 .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
O1S N1S 1.29(2) .
O2S N1S 1.022(18) .
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
O2 Zn1 O2 C1 66(25) 2 .
N1 Zn1 O2 C1 -178.79(12) 2 .
N1 Zn1 O2 C1 1.21(12) . .
O1 Zn1 O2 C1 89.61(12) 2 .
O1 Zn1 O2 C1 -90.39(12) . .
O2 Zn1 N1 C6 -0.59(16) 2 .
O2 Zn1 N1 C6 179.41(16) . .
N1 Zn1 N1 C6 -40.7(11) 2 .
O1 Zn1 N1 C6 90.19(16) 2 .
O1 Zn1 N1 C6 -89.81(16) . .
O2 Zn1 N1 C2 -179.57(12) 2 .
O2 Zn1 N1 C2 0.43(12) . .
N1 Zn1 N1 C2 140.3(11) 2 .
O1 Zn1 N1 C2 -88.78(12) 2 .
O1 Zn1 N1 C2 91.22(12) . .
Zn1 O2 C1 O3 177.65(15) . .
Zn1 O2 C1 C2 -2.49(19) . .
C6 N1 C2 C3 -0.5(3) . .
Zn1 N1 C2 C3 178.59(14) . .
C6 N1 C2 C1 179.12(15) . .
Zn1 N1 C2 C1 -1.78(19) . .
O3 C1 C2 N1 -177.19(16) . .
O2 C1 C2 N1 2.9(2) . .
O3 C1 C2 C3 2.5(3) . .
O2 C1 C2 C3 -177.42(16) . .
N1 C2 C3 C4 0.9(3) . .
C1 C2 C3 C4 -178.67(16) . .
C2 C3 C4 C5 -0.8(3) . .
C2 C3 C4 C7 178.32(16) . .
C3 C4 C5 C6 0.3(3) . .
C7 C4 C5 C6 -178.80(17) . .
C2 N1 C6 C5 0.0(3) . .
Zn1 N1 C6 C5 -178.94(13) . .
C4 C5 C6 N1 0.1(3) . .
C5 C4 C7 O4 174.86(19) . .
C3 C4 C7 O4 -4.2(3) . .
C5 C4 C7 O5 -4.6(3) . .
C3 C4 C7 O5 176.27(18) . .
C13 C8 C9 C10 -18.9(6) . .
C13' C8 C9 C10 15.3(5) . .
N2 C8 C9 C10 -179.1(3) . .
C13 C8 C9 C14 144.3(5) . .
C13' C8 C9 C14 178.5(4) . .
N2 C8 C9 C14 -15.9(5) . .
C13 C8 C9 C14' -175.3(7) . .
C13' C8 C9 C14' -141.1(6) . .
N2 C8 C9 C14' 24.5(6) . .
C8 C9 C10 C11 -0.3(5) . .
C14 C9 C10 C11 -162.5(4) . .
C14' C9 C10 C11 156.4(5) . .
C9 C10 C11 C12 17.4(6) . .
C9 C10 C11 C12' -15.7(5) . .
C9 C10 C11 C11 179.7(3) . 2_456
C10 C11 C12 C13 -16.3(10) . .
C12' C11 C12 C13 87.7(10) . .
C11 C11 C12 C13 -178.7(6) 2_456 .
C9 C8 C13 C12 20.0(10) . .
C13' C8 C13 C12 -82.8(9) . .
N2 C8 C13 C12 -179.3(6) . .
C11 C12 C13 C8 -1.8(13) . .
C12 C11 C12' C13' -74.1(8) . .
C10 C11 C12' C13' 16.5(7) . .
C11 C11 C12' C13' -178.4(5) 2_456 .
C11 C12' C13' C8 -2.4(8) . .
C13 C8 C13' C12' 80.4(8) . .
C9 C8 C13' C12' -13.9(7) . .
N2 C8 C13' C12' -179.9(4) . .
C6S C1S C2S C3S 0.0 . .
N1S C1S C2S C3S 173.7(11) . .
C1S C2S C3S C4S 0.0 . .
C2S C3S C4S C5S 0.0 . .
C3S C4S C5S C6S 0.0 . .
C4S C5S C6S C1S 0.0 . .
C2S C1S C6S C5S 0.0 . .
N1S C1S C6S C5S -174.6(9) . .
C2S C1S N1S O2S -173(2) . .
C6S C1S N1S O2S 1(3) . .
C2S C1S N1S O1S 14.5(19) . .
C6S C1S N1S O1S -171.4(13) . .
