#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/56/1515621.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_1515621
loop_
_publ_author_name
'Wang, Qi-Qiang'
'Day, Victor W.'
'Bowman-James, Kristin'
_publ_section_title
;
 Tunable, shape-shifting capsule for dicarboxylates
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              1735
_journal_paper_doi               10.1039/c1sc00292a
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C75 H86 N22 O23'
_chemical_formula_weight         1663.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.519(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.486(3)
_cell_length_b                   11.3400(9)
_cell_length_c                   24.7183(19)
_cell_measurement_reflns_used    7388
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.26
_cell_volume                     8572.9(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34276
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Flat plate'
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0784
_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)+(0.1400P)²+3.8996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2368
_reflns_number_gt                4946
_reflns_number_total             7548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00292a.txt
_cod_data_source_block           k55g_(cmpd_1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_cell_volume        8573.0(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1515621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O1 O 0.01093(8) 0.2603(2) 0.02291(13) 0.0620(8) Uani 1 1 d .
O2 O 0.10769(10) 0.6481(2) 0.27097(14) 0.0649(8) Uani 1 1 d .
O3 O 0.18382(8) 0.3974(2) 0.30544(14) 0.0585(7) Uani 1 1 d .
O4 O 0.12384(9) 0.1272(2) 0.02174(13) 0.0626(8) Uani 1 1 d .
O5 O 0.08783(9) 0.8303(2) -0.11484(14) 0.0660(8) Uani 1 1 d .
O6 O 0.27578(8) 1.0293(2) -0.12864(13) 0.0575(7) Uani 1 1 d .
N1 N 0.10852(9) 0.4630(2) -0.03925(13) 0.0445(7) Uani 1 1 d .
C2 C 0.06070(11) 0.4743(3) -0.06831(18) 0.0501(9) Uani 1 1 d .
H2A H 0.0488 0.4601 -0.1127 0.060 Uiso 1 1 calc R
H2B H 0.0530 0.5559 -0.0627 0.060 Uiso 1 1 calc R
C3 C 0.03975(11) 0.3899(3) -0.04288(18) 0.0523(10) Uani 1 1 d .
H3A H 0.0076 0.3937 -0.0681 0.063 Uiso 1 1 calc R
H3B H 0.0492 0.3087 -0.0458 0.063 Uiso 1 1 calc R
N4 N 0.05061(9) 0.4143(2) 0.02035(14) 0.0478(8) Uani 1 1 d .
H4N H 0.0680 0.4734 0.0400 0.057 Uiso 1 1 calc R
C5 C 0.03397(10) 0.3463(3) 0.04777(19) 0.0496(10) Uani 1 1 d .
C6 C 0.04357(11) 0.3782(3) 0.11175(19) 0.0482(9) Uani 1 1 d .
N7 N 0.06561(8) 0.4776(2) 0.13547(15) 0.0462(7) Uani 1 1 d .
C8 C 0.02732(13) 0.3072(3) 0.1427(2) 0.0604(11) Uani 1 1 d .
H8 H 0.0113 0.2376 0.1243 0.072 Uiso 1 1 calc R
C9 C 0.03476(15) 0.3392(4) 0.2003(2) 0.0665(12) Uani 1 1 d .
H9 H 0.0245 0.2918 0.2227 0.080 Uiso 1 1 calc R
C10 C 0.05742(13) 0.4413(4) 0.2247(2) 0.0615(11) Uani 1 1 d .
H10 H 0.0627 0.4661 0.2643 0.074 Uiso 1 1 calc R
C11 C 0.07258(11) 0.5081(3) 0.19159(19) 0.0500(9) Uani 1 1 d .
C12 C 0.09657(12) 0.6213(3) 0.2176(2) 0.0522(10) Uani 1 1 d .
N13 N 0.10192(9) 0.6885(3) 0.17786(15) 0.0504(8) Uani 1 1 d .
H13N H 0.0919 0.6633 0.1401 0.061 Uiso 1 1 calc R
C14 C 0.12374(12) 0.8027(3) 0.1941(2) 0.0548(10) Uani 1 1 d .
H14A H 0.1131 0.8469 0.2192 0.066 Uiso 1 1 calc R
H14B H 0.1161 0.8486 0.1565 0.066 Uiso 1 1 calc R
C15 C 0.17320(12) 0.7905(3) 0.22951(19) 0.0519(9) Uani 1 1 d .
H15A H 0.1866 0.8700 0.2368 0.062 Uiso 1 1 calc R
H15B H 0.1810 0.7545 0.2697 0.062 Uiso 1 1 calc R
N16 N 0.19115(9) 0.7187(2) 0.19749(14) 0.0454(7) Uani 1 1 d .
C17 C 0.23354(11) 0.6688(3) 0.24021(18) 0.0510(9) Uani 1 1 d .
H17A H 0.2516 0.7312 0.2688 0.061 Uiso 1 1 calc R
H17B H 0.2489 0.6415 0.2172 0.061 Uiso 1 1 calc R
C18 C 0.22896(12) 0.5662(3) 0.27646(18) 0.0538(10) Uani 1 1 d .
H18A H 0.2584 0.5376 0.3056 0.065 Uiso 1 1 calc R
H18B H 0.2143 0.5940 0.3003 0.065 Uiso 1 1 calc R
N19 N 0.20416(9) 0.4697(2) 0.23757(15) 0.0499(8) Uani 1 1 d .
H19N H 0.2029 0.4618 0.2014 0.060 Uiso 1 1 calc R
C20 C 0.18328(10) 0.3931(3) 0.2553(2) 0.0460(9) Uani 1 1 d .
C21 C 0.15880(10) 0.2964(3) 0.21095(18) 0.0428(9) Uani 1 1 d .
N22 N 0.16067(8) 0.2943(2) 0.15854(15) 0.0432(7) Uani 1 1 d .
C23 C 0.13598(11) 0.2131(3) 0.22625(18) 0.0464(9) Uani 1 1 d .
H23 H 0.1355 0.2172 0.2643 0.056 Uiso 1 1 calc R
C24 C 0.11416(12) 0.1250(3) 0.1857(2) 0.0524(10) Uani 1 1 d .
H24 H 0.0980 0.0676 0.1949 0.063 Uiso 1 1 calc R
C25 C 0.11601(11) 0.1211(3) 0.1318(2) 0.0518(10) Uani 1 1 d .
H25 H 0.1014 0.0603 0.1032 0.062 Uiso 1 1 calc R
C26 C 0.13939(10) 0.2067(3) 0.11917(17) 0.0445(9) Uani 1 1 d .
C27 C 0.14156(11) 0.2056(3) 0.05995(18) 0.0470(9) Uani 1 1 d .
N28 N 0.16371(9) 0.2938(2) 0.05217(14) 0.0472(8) Uani 1 1 d .
H28N H 0.1774 0.3435 0.0824 0.057 Uiso 1 1 calc R
C29 C 0.16634(12) 0.3116(3) -0.00383(18) 0.0513(9) Uani 1 1 d .
H29A H 0.1746 0.2363 -0.0161 0.062 Uiso 1 1 calc R
H29B H 0.1897 0.3697 0.0034 0.062 Uiso 1 1 calc R
C30 C 0.12374(12) 0.3552(3) -0.05559(18) 0.0520(9) Uani 1 1 d .
H30A H 0.1280 0.3703 -0.0919 0.062 Uiso 1 1 calc R
H30B H 0.1012 0.2932 -0.0663 0.062 Uiso 1 1 calc R
C31 C 0.12931(11) 0.5689(3) -0.04729(17) 0.0490(9) Uani 1 1 d .
H31A H 0.1614 0.5580 -0.0250 0.059 Uiso 1 1 calc R
H31B H 0.1219 0.6360 -0.0282 0.059 Uiso 1 1 calc R
C32 C 0.11686(13) 0.6018(3) -0.11330(19) 0.0555(10) Uani 1 1 d .
H32A H 0.1251 0.5367 -0.1326 0.067 Uiso 1 1 calc R
H32B H 0.0848 0.6126 -0.1363 0.067 Uiso 1 1 calc R
N33 N 0.13841(10) 0.7092(3) -0.11664(16) 0.0557(8) Uani 1 1 d .
H33N H 0.1634 0.7038 -0.1181 0.067 Uiso 1 1 calc R
C34 C 0.12208(12) 0.8145(3) -0.11756(18) 0.0513(9) Uani 1 1 d .
C35 C 0.14811(12) 0.9168(3) -0.12220(17) 0.0498(9) Uani 1 1 d .
N36 N 0.18712(9) 0.8922(2) -0.11839(13) 0.0459(7) Uani 1 1 d .
C37 C 0.13168(14) 1.0306(3) -0.13030(19) 0.0609(11) Uani 1 1 d .
H37 H 0.1037 1.0454 -0.1329 0.073 Uiso 1 1 calc R
C38 C 0.15652(15) 1.1223(3) -0.1345(2) 0.0628(11) Uani 1 1 d .
H38 H 0.1458 1.2009 -0.1407 0.075 Uiso 1 1 calc R
C39 C 0.19675(14) 1.0974(3) -0.12955(18) 0.0541(10) Uani 1 1 d .
H39 H 0.2148 1.1590 -0.1313 0.065 Uiso 1 1 calc R
C40 C 0.21100(12) 0.9813(3) -0.12200(17) 0.0471(9) Uani 1 1 d .
C41 C 0.25416(12) 0.9524(3) -0.11899(17) 0.0496(9) Uani 1 1 d .
N42 N 0.26699(10) 0.8404(2) -0.10563(15) 0.0519(8) Uani 1 1 d .
H42N H 0.2487 0.7908 -0.1021 0.062 Uiso 1 1 calc R
C43 C 0.30874(11) 0.7944(3) -0.09645(18) 0.0499(9) Uani 1 1 d .
H43A H 0.3218 0.7485 -0.0581 0.060 Uiso 1 1 calc R
H43B H 0.3285 0.8616 -0.0914 0.060 Uiso 1 1 calc R
C44 C 0.19344(11) 0.7837(3) 0.14784(18) 0.0479(9) Uani 1 1 d .
H44A H 0.2211 0.8291 0.1648 0.058 Uiso 1 1 calc R
H44B H 0.1690 0.8409 0.1308 0.058 Uiso 1 1 calc R
O1W O -0.07752(9) 0.3058(2) -0.04796(13) 0.0548(7) Uani 1 1 d .
H1W1 H -0.0471(16) 0.292(4) -0.0272(19) 0.066 Uiso 1 1 d .
H1W2 H -0.0898(14) 0.254(4) -0.0367(19) 0.066 Uiso 1 1 d .
O2W O 0.11109(10) -0.1150(2) 0.00889(16) 0.0638(8) Uani 1 1 d .
H2W1 H 0.1101(15) -0.043(5) 0.011(2) 0.077 Uiso 1 1 d .
H2W2 H 0.1165(15) -0.124(4) -0.028(2) 0.077 Uiso 1 1 d .
O3W O 0.0126(2) 0.8861(5) -0.2183(3) 0.086(2) Uani 0.50 1 d P
O1S O 0.04491(15) 0.7844(4) 0.2813(3) 0.1389(18) Uani 1 1 d .
C1S C 0.0105(4) 0.7241(10) 0.2816(6) 0.100(4) Uani 0.50 1 d P
O2S O 0.03434(13) 0.9712(4) 0.1932(2) 0.1284(16) Uani 1 1 d .
C2S C -0.0122(3) 0.9842(12) 0.1340(5) 0.136(5) Uani 0.65 1 d P
C2S' C 0.0092(5) 0.8917(15) 0.1305(7) 0.084(4) Uiso 0.35 1 d P
C3S C 0.0003(3) 0.9608(7) 0.0812(4) 0.149(3) Uani 1 1 d .
O3S O 0.23239(18) 0.3726(4) 0.4169(2) 0.0644(19) Uani 0.538(7) 1 d P
O3S' O 0.20114(18) 0.5727(5) 0.4047(3) 0.065(2) Uani 0.462(7) 1 d P
C4S C 0.2705(9) 0.4741(10) 0.4558(6) 0.084(6) Uani 0.70(5) 1 d P
C4S' C 0.2519(11) 0.4625(17) 0.4639(8) 0.050(7) Uani 0.30(5) 1 d P
C5S C 0.24452(15) 0.5879(4) 0.4383(2) 0.0759(14) 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
C31 N1 C30 112.9(3) . .
C31 N1 C2 111.9(3) . .
C30 N1 C2 113.8(3) . .
N1 C2 C3 112.9(3) . .
N1 C2 H2A 109.0 . .
C3 C2 H2A 109.0 . .
N1 C2 H2B 109.0 . .
C3 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
N4 C3 C2 113.2(3) . .
N4 C3 H3A 108.9 . .
C2 C3 H3A 108.9 . .
N4 C3 H3B 108.9 . .
C2 C3 H3B 108.9 . .
H3A C3 H3B 107.8 . .
C5 N4 C3 118.9(3) . .
C5 N4 H4N 120.6 . .
C3 N4 H4N 120.6 . .
O1 C5 N4 122.8(4) . .
O1 C5 C6 119.7(3) . .
N4 C5 C6 117.6(3) . .
N7 C6 C8 122.6(4) . .
N7 C6 C5 118.0(3) . .
C8 C6 C5 119.3(3) . .
C6 N7 C11 117.8(3) . .
C9 C8 C6 119.1(4) . .
C9 C8 H8 120.5 . .
C6 C8 H8 120.5 . .
C10 C9 C8 118.4(4) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
C9 C10 C11 119.8(4) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
N7 C11 C10 122.4(4) . .
N7 C11 C12 117.6(3) . .
C10 C11 C12 119.9(4) . .
O2 C12 N13 125.0(4) . .
O2 C12 C11 120.5(4) . .
N13 C12 C11 114.4(4) . .
C12 N13 C14 122.6(4) . .
C12 N13 H13N 118.7 . .
C14 N13 H13N 118.7 . .
N13 C14 C15 112.1(3) . .
N13 C14 H14A 109.2 . .
C15 C14 H14A 109.2 . .
N13 C14 H14B 109.2 . .
C15 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
N16 C15 C14 112.5(3) . .
N16 C15 H15A 109.1 . .
C14 C15 H15A 109.1 . .
N16 C15 H15B 109.1 . .
C14 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
C15 N16 C17 110.9(3) . .
C15 N16 C44 112.0(3) . .
C17 N16 C44 112.1(3) . .
N16 C17 C18 112.3(3) . .
N16 C17 H17A 109.1 . .
C18 C17 H17A 109.1 . .
N16 C17 H17B 109.1 . .
C18 C17 H17B 109.1 . .
H17A C17 H17B 107.9 . .
N19 C18 C17 112.2(3) . .
N19 C18 H18A 109.2 . .
C17 C18 H18A 109.2 . .
N19 C18 H18B 109.2 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C20 N19 C18 121.4(4) . .
C20 N19 H19N 119.3 . .
C18 N19 H19N 119.3 . .
O3 C20 N19 123.3(4) . .
O3 C20 C21 120.3(3) . .
N19 C20 C21 116.4(4) . .
N22 C21 C23 122.9(3) . .
N22 C21 C20 117.5(3) . .
C23 C21 C20 119.7(4) . .
C21 N22 C26 117.6(3) . .
C24 C23 C21 119.0(4) . .
C24 C23 H23 120.5 . .
C21 C23 H23 120.5 . .
C25 C24 C23 118.8(3) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 119.5(4) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
N22 C26 C25 122.2(4) . .
N22 C26 C27 117.1(3) . .
C25 C26 C27 120.7(3) . .
O4 C27 N28 123.2(4) . .
O4 C27 C26 121.5(3) . .
N28 C27 C26 115.3(3) . .
C27 N28 C29 122.8(3) . .
C27 N28 H28N 118.6 . .
C29 N28 H28N 118.6 . .
N28 C29 C30 112.9(3) . .
N28 C29 H29A 109.0 . .
C30 C29 H29A 109.0 . .
N28 C29 H29B 109.0 . .
C30 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
N1 C30 C29 111.8(3) . .
N1 C30 H30A 109.3 . .
C29 C30 H30A 109.3 . .
N1 C30 H30B 109.3 . .
C29 C30 H30B 109.3 . .
H30A C30 H30B 107.9 . .
N1 C31 C32 115.7(3) . .
N1 C31 H31A 108.4 . .
C32 C31 H31A 108.4 . .
N1 C31 H31B 108.4 . .
C32 C31 H31B 108.4 . .
H31A C31 H31B 107.4 . .
N33 C32 C31 111.6(3) . .
N33 C32 H32A 109.3 . .
C31 C32 H32A 109.3 . .
N33 C32 H32B 109.3 . .
C31 C32 H32B 109.3 . .
H32A C32 H32B 108.0 . .
C34 N33 C32 122.5(3) . .
C34 N33 H33N 118.8 . .
C32 N33 H33N 118.8 . .
O5 C34 N33 123.1(4) . .
O5 C34 C35 121.1(3) . .
N33 C34 C35 115.8(3) . .
N36 C35 C37 122.4(4) . .
N36 C35 C34 116.9(3) . .
C37 C35 C34 120.7(3) . .
C40 N36 C35 118.1(3) . .
C38 C37 C35 119.0(4) . .
C38 C37 H37 120.5 . .
C35 C37 H37 120.5 . .
C39 C38 C37 118.5(3) . .
C39 C38 H38 120.7 . .
C37 C38 H38 120.7 . .
C38 C39 C40 119.4(4) . .
C38 C39 H39 120.3 . .
C40 C39 H39 120.3 . .
N36 C40 C39 122.5(3) . .
N36 C40 C41 117.6(3) . .
C39 C40 C41 119.9(3) . .
O6 C41 N42 123.8(3) . .
O6 C41 C40 120.7(3) . .
N42 C41 C40 115.5(3) . .
C41 N42 C43 125.0(3) . .
C41 N42 H42N 117.5 . .
C43 N42 H42N 117.5 . .
N42 C43 C44 114.7(3) . 7_565
N42 C43 H43A 108.6 . .
C44 C43 H43A 108.6 7_565 .
N42 C43 H43B 108.6 . .
C44 C43 H43B 108.6 7_565 .
H43A C43 H43B 107.6 . .
N16 C44 C43 113.9(3) . 7_565
N16 C44 H44A 108.8 . .
C43 C44 H44A 108.8 7_565 .
N16 C44 H44B 108.8 . .
C43 C44 H44B 108.8 7_565 .
H44A C44 H44B 107.7 . .
H1W1 O1W H1W2 108(4) . .
H2W1 O2W H2W2 101(4) . .
O1S C1S C1S 90.0(9) . 2
C2S O2S C2S' 47.4(7) . .
C2S' C2S C3S 55.4(9) . .
C2S' C2S O2S 68.2(9) . .
C3S C2S O2S 101.5(8) . .
C2S C2S' C3S 72.3(11) . .
C2S C2S' O2S 64.4(9) . .
C3S C2S' O2S 109.3(11) . .
C2S' C3S C2S 52.3(8) . .
C4S' O3S C4S 27.1(7) . .
C4S' C4S C5S 76(2) . .
C4S' C4S O3S 60.2(18) . .
C5S C4S O3S 102.6(13) . .
C4S C4S' O3S 93(2) . .
C4S C4S' C5S 74(2) . .
O3S C4S' C5S 113.2(12) . .
O3S' C5S C4S 114.1(10) . .
O3S' C5S C4S' 93.5(12) . .
C4S C5S C4S' 29.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.229(4) .
O2 C12 1.231(5) .
O3 C20 1.232(5) .
O4 C27 1.234(4) .
O5 C34 1.227(4) .
O6 C41 1.240(4) .
N1 C31 1.458(4) .
N1 C30 1.459(4) .
N1 C2 1.469(4) .
C2 C3 1.501(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N4 1.456(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
N4 C5 1.320(5) .
N4 H4N 0.8800 .
C5 C6 1.503(6) .
C6 N7 1.334(4) .
C6 C8 1.395(5) .
N7 C11 1.339(5) .
C8 C9 1.375(6) .
C8 H8 0.9500 .
C9 C10 1.370(6) .
C9 H9 0.9500 .
C10 C11 1.384(5) .
C10 H10 0.9500 .
C11 C12 1.501(6) .
C12 N13 1.321(5) .
N13 C14 1.458(5) .
N13 H13N 0.8800 .
C14 C15 1.522(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N16 1.458(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
N16 C17 1.464(4) .
N16 C44 1.465(5) .
C17 C18 1.520(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 N19 1.447(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
N19 C20 1.326(4) .
N19 H19N 0.8800 .
C20 C21 1.504(5) .
C21 N22 1.327(5) .
C21 C23 1.389(5) .
N22 C26 1.346(4) .
C23 C24 1.369(5) .
C23 H23 0.9500 .
C24 C25 1.362(6) .
C24 H24 0.9500 .
C25 C26 1.387(5) .
C25 H25 0.9500 .
C26 C27 1.500(6) .
C27 N28 1.325(4) .
N28 C29 1.443(5) .
N28 H28N 0.8800 .
C29 C30 1.518(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.530(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 N33 1.449(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
N33 C34 1.316(5) .
N33 H33N 0.8800 .
C34 C35 1.503(5) .
C35 N36 1.333(5) .
C35 C37 1.387(5) .
N36 C40 1.332(4) .
C37 C38 1.381(6) .
C37 H37 0.9500 .
C38 C39 1.365(6) .
C38 H38 0.9500 .
C39 C40 1.387(5) .
C39 H39 0.9500 .
C40 C41 1.492(5) .
C41 N42 1.335(5) .
N42 C43 1.447(5) .
N42 H42N 0.8800 .
C43 C44 1.522(5) 7_565
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C43 1.522(5) 7_565
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O1W H1W1 0.94(5) .
O1W H1W2 0.84(5) .
O2W H2W1 0.82(5) .
O2W H2W2 1.01(5) .
O3W O3W 1.399(14) 2_554
O1S C1S 1.371(11) .
C1S C1S 1.38(3) 2
O2S C2S 1.602(12) .
O2S C2S' 1.650(17) .
C2S C2S' 1.307(19) .
C2S C3S 1.575(14) .
C2S' C3S 1.360(17) .
O3S C4S' 1.456(16) .
O3S C4S 1.68(2) .
O3S' C5S 1.345(7) .
C4S C4S' 0.765(14) .
C4S C5S 1.516(13) .
C4S' C5S 1.53(2) .
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
N4 H4N O1W 0.88 2.52 3.289(4) 146.1 5_565
N13 H13N O1W 0.88 2.12 2.920(4) 150.1 5_565
N19 H19N O6 0.88 2.24 3.074(4) 158.8 7_565
N28 H28N O6 0.88 2.07 2.882(4) 152.9 7_565
N33 H33N O3S 0.88 2.29 3.093(6) 151.0 6_565
N33 H33N O3 0.88 2.57 3.226(4) 131.8 6_565
N42 H42N O3S 0.88 2.05 2.860(5) 152.2 6_565
O1W H1W1 O1 0.94(5) 1.84(5) 2.775(4) 172(4) .
O1W H1W2 O2W 0.84(5) 1.99(5) 2.826(4) 171(4) 5
O2W H2W1 O4 0.82(5) 1.97(5) 2.776(4) 165(5) .
O2W H2W2 O5 1.01(5) 1.98(5) 2.849(5) 143(4) 1_545
N4 H4N N7 0.88 2.40 2.742(5) 103.5 .
N13 H13N N7 0.88 2.27 2.678(4) 107.8 .
N19 H19N N22 0.88 2.33 2.705(4) 105.8 .
N28 H28N N22 0.88 2.28 2.679(5) 107.7 .
N33 H33N N36 0.88 2.29 2.683(4) 107.1 .
N42 H42N N36 0.88 2.28 2.689(4) 108.2 .
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_4
C31 N1 C2 C3 -159.2(3) .
C30 N1 C2 C3 71.3(4) .
N1 C2 C3 N4 66.7(4) .
C2 C3 N4 C5 179.7(3) .
C3 N4 C5 O1 2.8(5) .
C3 N4 C5 C6 -176.4(3) .
O1 C5 C6 N7 -174.5(3) .
N4 C5 C6 N7 4.7(4) .
O1 C5 C6 C8 2.1(5) .
N4 C5 C6 C8 -178.7(3) .
C8 C6 N7 C11 0.9(5) .
C5 C6 N7 C11 177.4(3) .
N7 C6 C8 C9 -1.0(5) .
C5 C6 C8 C9 -177.5(3) .
C6 C8 C9 C10 1.0(6) .
C8 C9 C10 C11 -0.8(6) .
C6 N7 C11 C10 -0.7(5) .
C6 N7 C11 C12 -178.7(3) .
C9 C10 C11 N7 0.7(5) .
C9 C10 C11 C12 178.7(3) .
N7 C11 C12 O2 -172.8(3) .
C10 C11 C12 O2 9.1(5) .
N7 C11 C12 N13 10.7(4) .
C10 C11 C12 N13 -167.4(3) .
O2 C12 N13 C14 2.6(5) .
C11 C12 N13 C14 178.9(3) .
C12 N13 C14 C15 76.8(4) .
N13 C14 C15 N16 54.6(4) .
C14 C15 N16 C17 -156.8(3) .
C14 C15 N16 C44 77.1(4) .
C15 N16 C17 C18 75.7(4) .
C44 N16 C17 C18 -158.3(3) .
N16 C17 C18 N19 60.8(4) .
C17 C18 N19 C20 -155.6(3) .
C18 N19 C20 O3 -0.8(5) .
C18 N19 C20 C21 -179.7(3) .
O3 C20 C21 N22 -177.8(3) .
N19 C20 C21 N22 1.2(4) .
O3 C20 C21 C23 1.3(5) .
N19 C20 C21 C23 -179.7(3) .
C23 C21 N22 C26 -0.2(4) .
C20 C21 N22 C26 178.9(3) .
N22 C21 C23 C24 -0.4(5) .
C20 C21 C23 C24 -179.4(3) .
C21 C23 C24 C25 0.8(5) .
C23 C24 C25 C26 -0.7(5) .
C21 N22 C26 C25 0.3(4) .
C21 N22 C26 C27 179.7(3) .
C24 C25 C26 N22 0.2(5) .
C24 C25 C26 C27 -179.2(3) .
N22 C26 C27 O4 178.4(3) .
C25 C26 C27 O4 -2.2(5) .
N22 C26 C27 N28 -1.5(4) .
C25 C26 C27 N28 178.0(3) .
O4 C27 N28 C29 5.0(5) .
C26 C27 N28 C29 -175.2(3) .
C27 N28 C29 C30 71.9(4) .
C31 N1 C30 C29 82.8(4) .
C2 N1 C30 C29 -148.2(3) .
N28 C29 C30 N1 55.6(4) .
C30 N1 C31 C32 68.8(4) .
C2 N1 C31 C32 -61.2(4) .
N1 C31 C32 N33 178.8(3) .
C31 C32 N33 C34 -86.3(4) .
C32 N33 C34 O5 1.0(6) .
C32 N33 C34 C35 -179.0(3) .
O5 C34 C35 N36 173.1(4) .
N33 C34 C35 N36 -6.9(5) .
O5 C34 C35 C37 -7.2(6) .
N33 C34 C35 C37 172.8(4) .
C37 C35 N36 C40 0.6(6) .
C34 C35 N36 C40 -179.6(3) .
N36 C35 C37 C38 -0.1(6) .
C34 C35 C37 C38 -179.8(4) .
C35 C37 C38 C39 -1.0(6) .
C37 C38 C39 C40 1.6(6) .
C35 N36 C40 C39 0.0(5) .
C35 N36 C40 C41 -178.7(3) .
C38 C39 C40 N36 -1.1(6) .
C38 C39 C40 C41 177.6(4) .
N36 C40 C41 O6 172.2(3) .
C39 C40 C41 O6 -6.5(6) .
N36 C40 C41 N42 -7.7(5) .
C39 C40 C41 N42 173.6(4) .
O6 C41 N42 C43 4.4(6) .
C40 C41 N42 C43 -175.8(3) .
C41 N42 C43 C44 -107.6(4) 7_565
C15 N16 C44 C43 -153.3(3) 7_565
C17 N16 C44 C43 81.3(4) 7_565
C2S' O2S C2S C3S -45.1(9) .
O2S C2S C2S' C3S -122.4(8) .
C3S C2S C2S' O2S 122.4(8) .
C2S O2S C2S' C3S 58.4(11) .
O2S C2S' C3S C2S -53.7(9) .
O2S C2S C3S C2S' 53.1(10) .
C4S' O3S C4S C5S -66(2) .
C5S C4S C4S' O3S 113.4(10) .
O3S C4S C4S' C5S -113.4(10) .
C4S O3S C4S' C5S 74(3) .
C4S' C4S C5S O3S' -48.2(17) .
O3S C4S C5S O3S' 6.5(18) .
O3S C4S C5S C4S' 54.7(18) .
C4S C4S' C5S O3S' 137.1(15) .
O3S C4S' C5S O3S' 51(2) .
O3S C4S' C5S C4S -86(3) .
