#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/56/1515622.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_1515622
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            'C114 H178 N28 O22'
_chemical_formula_weight         2292.84
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                98.171(5)
_cell_angle_beta                 109.671(4)
_cell_angle_gamma                102.737(5)
_cell_formula_units_Z            1
_cell_length_a                   13.477(4)
_cell_length_b                   15.019(4)
_cell_length_c                   17.319(5)
_cell_measurement_reflns_used    5864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.32
_cell_volume                     3129.2(15)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28008
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         14109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0665
_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)+(0.0653P)²+1.6518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                12208
_reflns_number_total             14109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00292a.txt
_cod_data_source_block           k03i_(cmpd_1_tere)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               1515622
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
O1 O -0.11781(12) 0.04485(10) 0.05792(9) 0.0322(3) Uani 1 1 d
O2 O -0.15965(12) 0.15552(10) -0.32982(9) 0.0285(3) Uani 1 1 d
O3 O 0.48760(12) 0.64503(10) -0.01993(9) 0.0278(3) Uani 1 1 d
O4 O 0.37110(13) 0.64890(11) 0.34638(9) 0.0338(3) Uani 1 1 d
O5 O -0.00473(13) 0.18060(10) 0.46355(10) 0.0333(3) Uani 1 1 d
O6 O -0.30457(12) 0.50844(10) 0.45589(9) 0.0307(3) Uani 1 1 d
N1 N 0.08870(13) 0.33258(11) 0.25726(10) 0.0211(3) Uani 1 1 d
C2 C 0.02247(16) 0.28419(14) 0.16846(12) 0.0219(4) Uani 1 1 d
H2A H 0.0198(17) 0.3311(15) 0.1338(14) 0.022(5) Uiso 1 1 d
H2B H -0.0559(19) 0.2546(15) 0.1624(14) 0.024(5) Uiso 1 1 d
C3 C 0.06393(17) 0.20710(14) 0.13230(12) 0.0247(4) Uani 1 1 d
H3A H 0.1386(18) 0.2317(14) 0.1399(13) 0.019(5) Uiso 1 1 d
H3B H 0.0567(19) 0.1544(17) 0.1597(15) 0.031(6) Uiso 1 1 d
N4 N 0.00085(14) 0.16797(12) 0.04287(10) 0.0239(3) Uani 1 1 d
H4N H 0.0204(19) 0.1953(16) 0.0102(15) 0.026(6) Uiso 1 1 d
C5 C -0.08219(16) 0.08921(13) 0.01324(12) 0.0240(4) Uani 1 1 d
C6 C -0.13099(15) 0.05684(13) -0.08152(12) 0.0219(4) Uani 1 1 d
N7 N -0.10731(13) 0.12111(11) -0.12353(10) 0.0209(3) Uani 1 1 d
C8 C -0.19523(17) -0.03485(14) -0.12108(13) 0.0255(4) Uani 1 1 d
H8 H -0.2099(19) -0.0782(16) -0.0897(15) 0.029(6) Uiso 1 1 d
C9 C -0.23605(17) -0.06036(14) -0.20842(13) 0.0261(4) Uani 1 1 d
H9 H -0.2805(18) -0.1233(16) -0.2367(14) 0.025(6) Uiso 1 1 d
C10 C -0.21256(16) 0.00578(14) -0.25276(13) 0.0242(4) Uani 1 1 d
H10 H -0.2392(18) -0.0059(15) -0.3101(15) 0.024(5) Uiso 1 1 d
C11 C -0.14812(15) 0.09586(13) -0.20755(12) 0.0211(4) Uani 1 1 d
C12 C -0.12087(15) 0.17151(13) -0.25251(12) 0.0221(4) Uani 1 1 d
N13 N -0.05269(14) 0.25291(11) -0.20082(11) 0.0230(3) Uani 1 1 d
H13N H -0.0209(19) 0.2568(16) -0.1497(16) 0.028(6) Uiso 1 1 d
C14 C -0.01008(17) 0.33421(14) -0.22930(13) 0.0237(4) Uani 1 1 d
H14A H -0.0038(17) 0.3892(15) -0.1898(14) 0.022(5) Uiso 1 1 d
H14B H -0.0624(19) 0.3335(16) -0.2835(15) 0.029(6) Uiso 1 1 d
C15 C 0.10338(16) 0.33671(13) -0.23045(12) 0.0221(4) Uani 1 1 d
H15A H 0.1470(17) 0.3172(14) -0.1801(13) 0.017(5) Uiso 1 1 d
H15B H 0.0931(17) 0.2922(15) -0.2803(14) 0.023(5) Uiso 1 1 d
N16 N 0.16474(13) 0.43029(11) -0.23273(10) 0.0201(3) Uani 1 1 d
C17 C 0.22286(16) 0.49273(13) -0.14771(12) 0.0214(4) Uani 1 1 d
H17A H 0.2439(18) 0.5551(16) -0.1531(14) 0.023(5) Uiso 1 1 d
H17B H 0.1716(17) 0.4904(14) -0.1201(13) 0.018(5) Uiso 1 1 d
C18 C 0.32455(16) 0.47038(14) -0.09076(12) 0.0223(4) Uani 1 1 d
H18A H 0.3051(17) 0.4064(15) -0.0901(13) 0.018(5) Uiso 1 1 d
H18B H 0.3839(18) 0.4855(15) -0.1110(14) 0.023(5) Uiso 1 1 d
N19 N 0.36523(14) 0.52553(11) -0.00459(10) 0.0224(3) Uani 1 1 d
H19N H 0.3389(19) 0.5039(15) 0.0274(15) 0.023(6) Uiso 1 1 d
C20 C 0.44378(15) 0.60683(13) 0.02381(12) 0.0213(4) Uani 1 1 d
C21 C 0.47776(15) 0.65065(13) 0.11650(12) 0.0205(4) Uani 1 1 d
N22 N 0.41187(12) 0.61322(11) 0.15370(10) 0.0199(3) Uani 1 1 d
C23 C 0.57217(16) 0.72550(13) 0.15863(13) 0.0234(4) Uani 1 1 d
H23 H 0.6180(18) 0.7474(15) 0.1328(14) 0.023(5) Uiso 1 1 d
C24 C 0.59998(17) 0.76158(14) 0.24375(13) 0.0260(4) Uani 1 1 d
H24 H 0.6633(19) 0.8102(15) 0.2712(14) 0.022(5) Uiso 1 1 d
C25 C 0.53179(16) 0.72408(14) 0.28315(13) 0.0249(4) Uani 1 1 d
H25 H 0.5470(18) 0.7479(15) 0.3394(15) 0.025(6) Uiso 1 1 d
C26 C 0.43820(15) 0.65062(13) 0.23546(12) 0.0217(4) Uani 1 1 d
C27 C 0.35837(16) 0.61048(14) 0.27471(12) 0.0233(4) Uani 1 1 d
N28 N 0.27740(13) 0.53451(12) 0.22556(11) 0.0232(3) Uani 1 1 d
H28N H 0.278(2) 0.5096(17) 0.1781(16) 0.033(6) Uiso 1 1 d
C29 C 0.18665(16) 0.48923(14) 0.24728(13) 0.0240(4) Uani 1 1 d
H29A H 0.1149(18) 0.4796(15) 0.1979(14) 0.022(5) Uiso 1 1 d
H29B H 0.1854(18) 0.5301(15) 0.2956(14) 0.023(5) Uiso 1 1 d
C30 C 0.19620(16) 0.39507(14) 0.26739(13) 0.0233(4) Uani 1 1 d
H30A H 0.2286(18) 0.3645(15) 0.2315(14) 0.023(5) Uiso 1 1 d
H30B H 0.2470(16) 0.4052(13) 0.3252(13) 0.014(5) Uiso 1 1 d
C31 C 0.10321(17) 0.26186(14) 0.30880(12) 0.0233(4) Uani 1 1 d
H31C H 0.1654(18) 0.2367(15) 0.3074(14) 0.023(5) Uiso 1 1 d
H31D H 0.0304(19) 0.2089(16) 0.2881(14) 0.029(6) Uiso 1 1 d
C32 C 0.12604(17) 0.30043(15) 0.40049(13) 0.0260(4) Uani 1 1 d
H32A H 0.1550(18) 0.2535(15) 0.4327(14) 0.026(6) Uiso 1 1 d
H32B H 0.1850(17) 0.3618(15) 0.4207(13) 0.018(5) Uiso 1 1 d
N33 N 0.02830(15) 0.31209(13) 0.41441(11) 0.0273(4) Uani 1 1 d
H33N H 0.005(2) 0.3612(18) 0.4027(16) 0.035(7) Uiso 1 1 d
C34 C -0.02599(17) 0.25267(14) 0.44740(12) 0.0243(4) Uani 1 1 d
C35 C -0.11481(16) 0.28360(13) 0.46866(11) 0.0217(4) Uani 1 1 d
N36 N -0.13446(13) 0.36160(11) 0.44683(9) 0.0208(3) Uani 1 1 d
C37 C -0.16859(17) 0.23339(15) 0.51148(13) 0.0276(4) Uani 1 1 d
H37 H -0.1497(18) 0.1783(16) 0.5256(14) 0.026(6) Uiso 1 1 d
C38 C -0.24519(18) 0.26713(16) 0.53422(14) 0.0312(5) Uani 1 1 d
H38 H -0.279(2) 0.2389(18) 0.5649(17) 0.040(7) Uiso 1 1 d
C39 C -0.26622(17) 0.34726(16) 0.51220(13) 0.0278(4) Uani 1 1 d
H39 H -0.3151(19) 0.3709(16) 0.5261(14) 0.028(6) Uiso 1 1 d
C40 C -0.20986(16) 0.39200(13) 0.46807(11) 0.0223(4) Uani 1 1 d
C41 C -0.23249(16) 0.47927(13) 0.44173(11) 0.0231(4) Uani 1 1 d
N42 N -0.17002(15) 0.51919(12) 0.40324(10) 0.0243(3) Uani 1 1 d
H42N H -0.122(2) 0.4935(17) 0.3943(16) 0.035(6) Uiso 1 1 d
C43 C -0.18462(19) 0.60180(14) 0.37109(12) 0.0255(4) Uani 1 1 d
H43A H -0.1141(18) 0.6463(15) 0.3891(13) 0.019(5) Uiso 1 1 d
H43B H -0.230(2) 0.6291(17) 0.3956(15) 0.035(6) Uiso 1 1 d
C44 C 0.24170(17) 0.42103(14) -0.27532(12) 0.0228(4) Uani 1 1 d
H44A H 0.2767(17) 0.3718(14) -0.2593(13) 0.017(5) Uiso 1 1 d
H44B H 0.2981(18) 0.4792(15) -0.2588(13) 0.019(5) Uiso 1 1 d
O1A O 0.10564(11) 0.29784(9) -0.02950(8) 0.0232(3) Uani 1 1 d
O2A O 0.24098(11) 0.41321(9) 0.07000(8) 0.0229(3) Uani 1 1 d
C1A C 0.14452(15) 0.37991(12) 0.01729(11) 0.0180(3) Uani 1 1 d
C2A C 0.06925(15) 0.44212(12) 0.00802(11) 0.0181(3) Uani 1 1 d
C3A C -0.04468(15) 0.40324(13) -0.02689(11) 0.0199(4) Uani 1 1 d
H3 H -0.0745(16) 0.3395(14) -0.0445(12) 0.013(5) Uiso 1 1 d
C4A C -0.11315(15) 0.46068(13) -0.03474(11) 0.0195(4) Uani 1 1 d
H4 H -0.1884(17) 0.4347(13) -0.0567(12) 0.012(5) Uiso 1 1 d
N1C N 0.62894(13) 0.11679(11) 0.20165(10) 0.0218(3) Uani 1 1 d
C51 C 0.53920(17) 0.04271(14) 0.21106(13) 0.0252(4) Uani 1 1 d
H51A H 0.4711(19) 0.0510(15) 0.1738(14) 0.025(6) Uiso 1 1 d
H51B H 0.5437(17) -0.0154(15) 0.1845(13) 0.019(5) Uiso 1 1 d
C52 C 0.5446(2) 0.04435(17) 0.30000(15) 0.0345(5) Uani 1 1 d
H52A H 0.521(2) 0.0969(17) 0.3188(15) 0.034(6) Uiso 1 1 d
H52B H 0.619(2) 0.0511(18) 0.3367(17) 0.045(7) Uiso 1 1 d
C53 C 0.4712(2) -0.0476(2) 0.30150(19) 0.0440(6) Uani 1 1 d
H53A H 0.498(2) -0.0988(19) 0.2827(17) 0.045(7) Uiso 1 1 d
H53B H 0.399(2) -0.0599(17) 0.2595(16) 0.037(7) Uiso 1 1 d
C54 C 0.4674(3) -0.0496(3) 0.3877(3) 0.0686(10) Uani 1 1 d
H54A H 0.415(3) -0.113(3) 0.384(2) 0.077(11) Uiso 1 1 d
H54B H 0.439(3) -0.002(2) 0.402(2) 0.072(11) Uiso 1 1 d
H54C H 0.538(3) -0.041(2) 0.427(2) 0.069(10) Uiso 1 1 d
C55 C 0.63421(17) 0.21420(14) 0.24348(13) 0.0248(4) Uani 1 1 d
H55A H 0.7001(19) 0.2561(16) 0.2429(14) 0.026(6) Uiso 1 1 d
H55B H 0.6459(18) 0.2130(15) 0.3013(15) 0.024(5) Uiso 1 1 d
C56 C 0.53462(18) 0.24747(15) 0.20443(14) 0.0277(4) Uani 1 1 d
H56A H 0.467(2) 0.2005(18) 0.1962(16) 0.040(7) Uiso 1 1 d
H56B H 0.5304(19) 0.2583(16) 0.1505(16) 0.030(6) Uiso 1 1 d
C57 C 0.5458(2) 0.33835(16) 0.26207(15) 0.0325(5) Uani 1 1 d
H57A H 0.540(2) 0.325(2) 0.3153(19) 0.053(8) Uiso 1 1 d
H57B H 0.620(2) 0.3801(17) 0.2786(15) 0.031(6) Uiso 1 1 d
C58 C 0.4604(3) 0.3861(2) 0.2227(2) 0.0482(7) Uani 1 1 d
H58A H 0.467(2) 0.442(2) 0.263(2) 0.061(9) Uiso 1 1 d
H58B H 0.390(3) 0.344(2) 0.211(2) 0.066(10) Uiso 1 1 d
H58C H 0.466(3) 0.402(3) 0.167(3) 0.086(12) Uiso 1 1 d
C59 C 0.60036(15) 0.10543(13) 0.10747(12) 0.0207(4) Uani 1 1 d
H59A H 0.6002(16) 0.0430(14) 0.0861(12) 0.014(5) Uiso 1 1 d
H59B H 0.5287(17) 0.1122(13) 0.0848(12) 0.013(5) Uiso 1 1 d
C60 C 0.67826(17) 0.17304(14) 0.08193(13) 0.0258(4) Uani 1 1 d
H60A H 0.753(2) 0.1629(17) 0.1014(16) 0.036(6) Uiso 1 1 d
H60B H 0.6865(18) 0.2387(16) 0.1070(14) 0.027(6) Uiso 1 1 d
C61 C 0.63298(18) 0.15797(15) -0.01374(13) 0.0274(4) Uani 1 1 d
H61A H 0.6230(19) 0.0942(17) -0.0372(15) 0.030(6) Uiso 1 1 d
H61B H 0.562(2) 0.1670(16) -0.0326(15) 0.033(6) Uiso 1 1 d
C62 C 0.7079(2) 0.22302(18) -0.04365(17) 0.0354(5) Uani 1 1 d
H62A H 0.676(3) 0.212(2) -0.105(2) 0.063(9) Uiso 1 1 d
H62B H 0.781(2) 0.2108(18) -0.0278(17) 0.046(7) Uiso 1 1 d
H62C H 0.719(2) 0.2877(19) -0.0192(17) 0.041(7) Uiso 1 1 d
C63 C 0.74167(16) 0.10322(14) 0.24467(13) 0.0244(4) Uani 1 1 d
H63A H 0.7943(19) 0.1513(16) 0.2330(14) 0.025(6) Uiso 1 1 d
H63B H 0.7589(18) 0.1204(15) 0.3056(15) 0.026(6) Uiso 1 1 d
C64 C 0.75079(17) 0.00600(14) 0.21992(14) 0.0261(4) Uani 1 1 d
H64A H 0.7176(19) -0.0174(16) 0.1604(16) 0.031(6) Uiso 1 1 d
H64B H 0.7115(19) -0.0362(17) 0.2438(15) 0.031(6) Uiso 1 1 d
C65 C 0.87143(17) 0.00758(15) 0.25140(14) 0.0267(4) Uani 1 1 d
H65A H 0.908(2) 0.0470(17) 0.2211(16) 0.037(7) Uiso 1 1 d
H65B H 0.9043(19) 0.0372(16) 0.3106(16) 0.031(6) Uiso 1 1 d
C66 C 0.8848(2) -0.09007(17) 0.23845(17) 0.0364(5) Uani 1 1 d
H66A H 0.960(2) -0.0887(18) 0.2573(17) 0.044(7) Uiso 1 1 d
H66B H 0.848(2) -0.1239(19) 0.1812(18) 0.044(7) Uiso 1 1 d
H66C H 0.854(2) -0.126(2) 0.2721(19) 0.054(8) Uiso 1 1 d
O1W O -0.02826(18) 0.45657(16) 0.31802(13) 0.0532(6) Uani 1 1 d
H1W1 H -0.003(3) 0.423(2) 0.294(2) 0.064(10) Uiso 1 1 d
H1W2 H -0.055(2) 0.491(2) 0.2916(18) 0.046(8) Uiso 1 1 d
O2W O 0.29534(15) 0.24015(11) -0.02234(12) 0.0363(4) Uani 1 1 d
H2W1 H 0.246(3) 0.263(2) -0.017(2) 0.062(9) Uiso 1 1 d
H2W2 H 0.353(2) 0.286(2) 0.0057(18) 0.042(8) Uiso 1 1 d
O3W O -0.33670(13) -0.07172(12) 0.00260(10) 0.0318(3) Uani 1 1 d
H3W1 H -0.274(2) -0.0322(19) 0.0191(17) 0.039(7) Uiso 1 1 d
H3W2 H -0.325(2) -0.128(2) 0.0074(19) 0.056(9) Uiso 1 1 d
N1S N -0.3789(3) 0.7945(2) -0.3941(2) 0.1011(13) Uani 1 1 d
C1S C -0.4123(2) 0.7202(2) -0.43204(17) 0.0546(7) Uani 1 1 d
C2S C -0.4558(2) 0.6237(2) -0.48031(18) 0.0470(7) Uani 1 1 d
H2SA H -0.502(2) 0.6223(19) -0.5337(19) 0.046(8) Uiso 1 1 d
H2SB H -0.397(3) 0.599(2) -0.484(2) 0.069(10) Uiso 1 1 d
H2SC H -0.501(4) 0.578(3) -0.453(3) 0.113(15) Uiso 1 1 d
N2S N 0.7528(2) -0.05407(19) 0.40427(15) 0.0590(7) Uani 1 1 d
C3S C 0.8179(2) -0.03112(17) 0.46957(15) 0.0388(5) Uani 1 1 d
C4S C 0.9061(2) 0.0026(2) 0.55283(16) 0.0442(6) Uani 1 1 d
H4SA H 0.870(3) 0.022(2) 0.591(2) 0.074(10) Uiso 1 1 d
H4SB H 0.927(3) -0.052(3) 0.568(2) 0.080(11) Uiso 1 1 d
H4SC H 0.974(3) 0.059(2) 0.551(2) 0.075(10) Uiso 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 C30 111.62(14) . .
C2 N1 C31 109.35(15) . .
C30 N1 C31 111.26(15) . .
N1 C2 C3 114.89(16) . .
N1 C2 H2A 108.9(13) . .
C3 C2 H2A 108.7(12) . .
N1 C2 H2B 109.0(12) . .
C3 C2 H2B 108.1(12) . .
H2A C2 H2B 107.0(17) . .
N4 C3 C2 112.04(16) . .
N4 C3 H3A 107.8(13) . .
C2 C3 H3A 110.3(13) . .
N4 C3 H3B 106.2(14) . .
C2 C3 H3B 110.8(14) . .
H3A C3 H3B 109.5(19) . .
C5 N4 C3 122.65(17) . .
C5 N4 H4N 120.3(16) . .
C3 N4 H4N 117.0(16) . .
O1 C5 N4 124.35(19) . .
O1 C5 C6 121.55(18) . .
N4 C5 C6 114.10(17) . .
N7 C6 C8 123.18(18) . .
N7 C6 C5 115.92(16) . .
C8 C6 C5 120.90(17) . .
C11 N7 C6 118.27(16) . .
C9 C8 C6 117.90(18) . .
C9 C8 H8 121.2(14) . .
C6 C8 H8 120.9(14) . .
C10 C9 C8 119.50(19) . .
C10 C9 H9 121.5(14) . .
C8 C9 H9 119.0(14) . .
C9 C10 C11 118.33(19) . .
C9 C10 H10 123.7(14) . .
C11 C10 H10 117.9(14) . .
N7 C11 C10 122.82(17) . .
N7 C11 C12 116.41(16) . .
C10 C11 C12 120.77(17) . .
O2 C12 N13 125.38(18) . .
O2 C12 C11 120.63(17) . .
N13 C12 C11 113.99(17) . .
C12 N13 C14 124.04(17) . .
C12 N13 H13N 120.7(16) . .
C14 N13 H13N 114.1(16) . .
N13 C14 C15 110.58(16) . .
N13 C14 H14A 107.1(13) . .
C15 C14 H14A 109.2(13) . .
N13 C14 H14B 109.3(14) . .
C15 C14 H14B 112.6(14) . .
H14A C14 H14B 107.7(19) . .
N16 C15 C14 112.58(15) . .
N16 C15 H15A 109.8(11) . .
C14 C15 H15A 109.7(12) . .
N16 C15 H15B 108.4(13) . .
C14 C15 H15B 107.9(13) . .
H15A C15 H15B 108.4(17) . .
C17 N16 C15 111.72(14) . .
C17 N16 C44 111.16(15) . .
C15 N16 C44 110.36(14) . .
N16 C17 C18 115.88(15) . .
N16 C17 H17A 108.6(13) . .
C18 C17 H17A 108.8(13) . .
N16 C17 H17B 108.1(12) . .
C18 C17 H17B 108.4(12) . .
H17A C17 H17B 106.6(18) . .
N19 C18 C17 111.60(15) . .
N19 C18 H18A 108.1(13) . .
C17 C18 H18A 108.7(13) . .
N19 C18 H18B 107.1(13) . .
C17 C18 H18B 110.1(13) . .
H18A C18 H18B 111.3(18) . .
C20 N19 C18 122.82(17) . .
C20 N19 H19N 119.8(16) . .
C18 N19 H19N 117.3(16) . .
O3 C20 N19 124.27(18) . .
O3 C20 C21 121.38(17) . .
N19 C20 C21 114.35(16) . .
N22 C21 C23 123.22(17) . .
N22 C21 C20 116.13(16) . .
C23 C21 C20 120.65(17) . .
C21 N22 C26 118.09(16) . .
C24 C23 C21 117.97(18) . .
C24 C23 H23 120.3(14) . .
C21 C23 H23 121.6(14) . .
C23 C24 C25 119.51(19) . .
C23 C24 H24 117.2(14) . .
C25 C24 H24 123.3(14) . .
C26 C25 C24 118.30(18) . .
C26 C25 H25 120.2(14) . .
C24 C25 H25 121.5(14) . .
N22 C26 C25 122.87(18) . .
N22 C26 C27 116.93(16) . .
C25 C26 C27 120.17(17) . .
O4 C27 N28 125.27(18) . .
O4 C27 C26 119.94(17) . .
N28 C27 C26 114.79(16) . .
C27 N28 C29 124.16(17) . .
C27 N28 H28N 118.7(17) . .
C29 N28 H28N 117.1(17) . .
N28 C29 C30 111.40(16) . .
N28 C29 H29A 108.5(12) . .
C30 C29 H29A 110.0(12) . .
N28 C29 H29B 109.7(13) . .
C30 C29 H29B 109.6(13) . .
H29A C29 H29B 107.5(18) . .
N1 C30 C29 111.91(16) . .
N1 C30 H30A 110.9(12) . .
C29 C30 H30A 109.8(12) . .
N1 C30 H30B 108.4(12) . .
C29 C30 H30B 109.8(12) . .
H30A C30 H30B 105.9(17) . .
N1 C31 C32 113.05(16) . .
N1 C31 H31C 111.8(12) . .
C32 C31 H31C 106.9(13) . .
N1 C31 H31D 109.2(13) . .
C32 C31 H31D 104.2(13) . .
H31C C31 H31D 111.5(17) . .
N33 C32 C31 112.84(17) . .
N33 C32 H32A 109.4(13) . .
C31 C32 H32A 106.7(13) . .
N33 C32 H32B 110.6(12) . .
C31 C32 H32B 108.2(12) . .
H32A C32 H32B 109.0(17) . .
C34 N33 C32 122.25(17) . .
C34 N33 H33N 117.9(16) . .
C32 N33 H33N 119.8(16) . .
O5 C34 N33 124.72(18) . .
O5 C34 C35 120.64(18) . .
N33 C34 C35 114.56(17) . .
N36 C35 C37 123.40(18) . .
N36 C35 C34 116.62(16) . .
C37 C35 C34 119.94(17) . .
C35 N36 C40 117.41(16) . .
C35 C37 C38 118.23(19) . .
C35 C37 H37 118.9(13) . .
C38 C37 H37 122.9(13) . .
C39 C38 C37 119.00(19) . .
C39 C38 H38 119.5(16) . .
C37 C38 H38 121.4(17) . .
C38 C39 C40 118.80(19) . .
C38 C39 H39 121.2(15) . .
C40 C39 H39 120.0(15) . .
N36 C40 C39 123.15(18) . .
N36 C40 C41 116.79(16) . .
C39 C40 C41 120.06(17) . .
O6 C41 N42 124.85(18) . .
O6 C41 C40 120.02(17) . .
N42 C41 C40 115.12(17) . .
C41 N42 C43 121.81(17) . .
C41 N42 H42N 119.3(16) . .
C43 N42 H42N 118.8(16) . .
N42 C43 C44 112.71(16) . 2_565
N42 C43 H43A 108.2(13) . .
C44 C43 H43A 110.5(13) 2_565 .
N42 C43 H43B 108.4(14) . .
C44 C43 H43B 108.2(14) 2_565 .
H43A C43 H43B 108.7(19) . .
N16 C44 C43 112.07(16) . 2_565
N16 C44 H44A 110.9(12) . .
C43 C44 H44A 108.9(12) 2_565 .
N16 C44 H44B 109.2(13) . .
C43 C44 H44B 107.4(13) 2_565 .
H44A C44 H44B 108.3(17) . .
O2A C1A O1A 124.50(16) . .
O2A C1A C2A 117.91(16) . .
O1A C1A C2A 117.59(16) . .
C4A C2A C3A 119.21(17) 2_565 .
C4A C2A C1A 120.16(16) 2_565 .
C3A C2A C1A 120.63(16) . .
C4A C3A C2A 120.30(17) . .
C4A C3A H3 119.7(12) . .
C2A C3A H3 120.0(12) . .
C3A C4A C2A 120.49(17) . 2_565
C3A C4A H4 120.1(12) . .
C2A C4A H4 119.4(12) 2_565 .
C55 N1C C59 111.50(14) . .
C55 N1C C51 110.76(15) . .
C59 N1C C51 106.25(14) . .
C55 N1C C63 106.63(14) . .
C59 N1C C63 110.85(14) . .
C51 N1C C63 110.92(15) . .
C52 C51 N1C 116.44(18) . .
C52 C51 H51A 113.5(13) . .
N1C C51 H51A 104.0(13) . .
C52 C51 H51B 112.0(13) . .
N1C C51 H51B 104.5(12) . .
H51A C51 H51B 105.4(18) . .
C51 C52 C53 109.7(2) . .
C51 C52 H52A 108.7(15) . .
C53 C52 H52A 110.9(15) . .
C51 C52 H52B 109.6(16) . .
C53 C52 H52B 108.3(16) . .
H52A C52 H52B 110(2) . .
C54 C53 C52 113.0(3) . .
C54 C53 H53A 110.1(16) . .
C52 C53 H53A 108.5(16) . .
C54 C53 H53B 111.3(15) . .
C52 C53 H53B 109.6(15) . .
H53A C53 H53B 104(2) . .
C53 C54 H54A 109(2) . .
C53 C54 H54B 108(2) . .
H54A C54 H54B 108(3) . .
C53 C54 H54C 110(2) . .
H54A C54 H54C 111(3) . .
H54B C54 H54C 111(3) . .
N1C C55 C56 116.00(16) . .
N1C C55 H55A 105.8(13) . .
C56 C55 H55A 110.8(13) . .
N1C C55 H55B 105.5(13) . .
C56 C55 H55B 110.3(13) . .
H55A C55 H55B 107.9(18) . .
C55 C56 C57 108.73(18) . .
C55 C56 H56A 110.8(15) . .
C57 C56 H56A 110.1(15) . .
C55 C56 H56B 109.8(14) . .
C57 C56 H56B 109.4(14) . .
H56A C56 H56B 108(2) . .
C58 C57 C56 113.1(2) . .
C58 C57 H57A 109.4(17) . .
C56 C57 H57A 109.1(16) . .
C58 C57 H57B 110.9(14) . .
C56 C57 H57B 108.6(14) . .
H57A C57 H57B 105(2) . .
C57 C58 H58A 110.5(19) . .
C57 C58 H58B 107(2) . .
H58A C58 H58B 106(3) . .
C57 C58 H58C 110(2) . .
H58A C58 H58C 112(3) . .
H58B C58 H58C 111(3) . .
C60 C59 N1C 116.10(15) . .
C60 C59 H59A 108.0(12) . .
N1C C59 H59A 106.4(12) . .
C60 C59 H59B 109.8(12) . .
N1C C59 H59B 106.1(12) . .
H59A C59 H59B 110.4(17) . .
C59 C60 C61 109.50(16) . .
C59 C60 H60A 110.6(14) . .
C61 C60 H60A 109.3(14) . .
C59 C60 H60B 111.0(13) . .
C61 C60 H60B 108.4(13) . .
H60A C60 H60B 108.0(19) . .
C62 C61 C60 112.18(19) . .
C62 C61 H61A 111.1(14) . .
C60 C61 H61A 107.8(14) . .
C62 C61 H61B 110.0(14) . .
C60 C61 H61B 109.5(15) . .
H61A C61 H61B 106(2) . .
C61 C62 H62A 110.1(18) . .
C61 C62 H62B 110.5(15) . .
H62A C62 H62B 108(2) . .
C61 C62 H62C 111.2(16) . .
H62A C62 H62C 109(2) . .
H62B C62 H62C 108(2) . .
C64 C63 N1C 115.56(16) . .
C64 C63 H63A 112.0(13) . .
N1C C63 H63A 105.9(13) . .
C64 C63 H63B 110.1(13) . .
N1C C63 H63B 106.1(13) . .
H63A C63 H63B 106.6(18) . .
C63 C64 C65 109.89(17) . .
C63 C64 H64A 110.8(14) . .
C65 C64 H64A 109.8(14) . .
C63 C64 H64B 109.5(14) . .
C65 C64 H64B 110.0(14) . .
H64A C64 H64B 107(2) . .
C66 C65 C64 112.03(18) . .
C66 C65 H65A 111.0(14) . .
C64 C65 H65A 108.1(14) . .
C66 C65 H65B 109.2(14) . .
C64 C65 H65B 107.8(14) . .
H65A C65 H65B 109(2) . .
C65 C66 H66A 111.7(16) . .
C65 C66 H66B 111.9(16) . .
H66A C66 H66B 110(2) . .
C65 C66 H66C 110.3(17) . .
H66A C66 H66C 106(2) . .
H66B C66 H66C 107(2) . .
H1W1 O1W H1W2 116(3) . .
H2W1 O2W H2W2 101(3) . .
H3W1 O3W H3W2 107(3) . .
N1S C1S C2S 179.3(4) . .
C1S C2S H2SA 108.2(17) . .
C1S C2S H2SB 110.2(19) . .
H2SA C2S H2SB 109(3) . .
C1S C2S H2SC 113(2) . .
H2SA C2S H2SC 109(3) . .
H2SB C2S H2SC 107(3) . .
N2S C3S C4S 176.8(3) . .
C3S C4S H4SA 104(2) . .
C3S C4S H4SB 106(2) . .
H4SA C4S H4SB 106(3) . .
C3S C4S H4SC 109.7(18) . .
H4SA C4S H4SC 116(3) . .
H4SB C4S H4SC 115(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.237(2) .
O2 C12 1.227(2) .
O3 C20 1.236(2) .
O4 C27 1.230(2) .
O5 C34 1.225(2) .
O6 C41 1.230(2) .
N1 C2 1.470(2) .
N1 C30 1.481(2) .
N1 C31 1.485(2) .
C2 C3 1.536(3) .
C2 H2A 0.99(2) .
C2 H2B 1.01(2) .
C3 N4 1.450(3) .
C3 H3A 0.95(2) .
C3 H3B 0.98(2) .
N4 C5 1.331(3) .
N4 H4N 0.82(2) .
C5 C6 1.506(3) .
C6 N7 1.335(2) .
C6 C8 1.386(3) .
N7 C11 1.333(2) .
C8 C9 1.386(3) .
C8 H8 0.94(2) .
C9 C10 1.385(3) .
C9 H9 0.96(2) .
C10 C11 1.386(3) .
C10 H10 0.91(2) .
C11 C12 1.514(3) .
C12 N13 1.334(3) .
N13 C14 1.455(2) .
N13 H13N 0.83(2) .
C14 C15 1.528(3) .
C14 H14A 0.96(2) .
C14 H14B 0.96(2) .
C15 N16 1.478(2) .
C15 H15A 1.00(2) .
C15 H15B 0.96(2) .
N16 C17 1.472(2) .
N16 C44 1.480(2) .
C17 C18 1.533(3) .
C17 H17A 0.94(2) .
C17 H17B 0.96(2) .
C18 N19 1.453(2) .
C18 H18A 0.94(2) .
C18 H18B 0.97(2) .
N19 C20 1.327(3) .
N19 H19N 0.82(2) .
C20 C21 1.514(3) .
C21 N22 1.337(2) .
C21 C23 1.388(3) .
N22 C26 1.339(2) .
C23 C24 1.385(3) .
C23 H23 0.91(2) .
C24 C25 1.389(3) .
C24 H24 0.92(2) .
C25 C26 1.384(3) .
C25 H25 0.92(2) .
C26 C27 1.519(3) .
C27 N28 1.329(3) .
N28 C29 1.454(2) .
N28 H28N 0.86(3) .
C29 C30 1.526(3) .
C29 H29A 1.02(2) .
C29 H29B 0.97(2) .
C30 H30A 0.99(2) .
C30 H30B 0.97(2) .
C31 C32 1.511(3) .
C31 H31C 1.00(2) .
C31 H31D 1.03(2) .
C32 N33 1.459(3) .
C32 H32A 1.02(2) .
C32 H32B 1.00(2) .
N33 C34 1.340(3) .
N33 H33N 0.89(3) .
C34 C35 1.509(3) .
C35 N36 1.334(2) .
C35 C37 1.387(3) .
N36 C40 1.336(2) .
C37 C38 1.388(3) .
C37 H37 0.96(2) .
C38 C39 1.372(3) .
C38 H38 0.90(3) .
C39 C40 1.387(3) .
C39 H39 0.90(2) .
C40 C41 1.507(3) .
C41 N42 1.335(2) .
N42 C43 1.455(3) .
N42 H42N 0.86(3) .
C43 C44 1.524(3) 2_565
C43 H43A 0.95(2) .
C43 H43B 0.98(3) .
C44 C43 1.524(3) 2_565
C44 H44A 0.98(2) .
C44 H44B 0.96(2) .
O1A C1A 1.263(2) .
O2A C1A 1.248(2) .
C1A C2A 1.510(2) .
C2A C4A 1.392(3) 2_565
C2A C3A 1.394(3) .
C3A C4A 1.384(3) .
C3A H3 0.91(2) .
C4A C2A 1.392(3) 2_565
C4A H4 0.92(2) .
N1C C55 1.513(2) .
N1C C59 1.519(2) .
N1C C51 1.522(3) .
N1C C63 1.524(2) .
C51 C52 1.514(3) .
C51 H51A 0.97(2) .
C51 H51B 0.95(2) .
C52 C53 1.520(4) .
C52 H52A 0.97(3) .
C52 H52B 0.96(3) .
C53 C54 1.515(4) .
C53 H53A 0.98(3) .
C53 H53B 0.96(3) .
C54 H54A 1.03(4) .
C54 H54B 0.92(4) .
C54 H54C 0.93(4) .
C55 C56 1.513(3) .
C55 H55A 0.97(2) .
C55 H55B 0.96(2) .
C56 C57 1.518(3) .
C56 H56A 0.97(3) .
C56 H56B 0.96(2) .
C57 C58 1.510(3) .
C57 H57A 0.99(3) .
C57 H57B 0.98(2) .
C58 H58A 0.98(3) .
C58 H58B 0.95(3) .
C58 H58C 1.05(4) .
C59 C60 1.516(3) .
C59 H59A 0.96(2) .
C59 H59B 0.95(2) .
C60 C61 1.523(3) .
C60 H60A 1.00(3) .
C60 H60B 0.99(2) .
C61 C62 1.518(3) .
C61 H61A 0.95(2) .
C61 H61B 0.95(2) .
C62 H62A 0.98(3) .
C62 H62B 1.00(3) .
C62 H62C 0.96(3) .
C63 C64 1.506(3) .
C63 H63A 0.99(2) .
C63 H63B 0.98(2) .
C64 C65 1.524(3) .
C64 H64A 0.95(2) .
C64 H64B 0.96(2) .
C65 C66 1.511(3) .
C65 H65A 1.00(3) .
C65 H65B 0.96(2) .
C66 H66A 0.95(3) .
C66 H66B 0.95(3) .
C66 H66C 0.98(3) .
O1W H1W1 0.80(4) .
O1W H1W2 0.81(3) .
O2W H2W1 0.84(4) .
O2W H2W2 0.85(3) .
O3W H3W1 0.84(3) .
O3W H3W2 0.90(3) .
N1S C1S 1.117(4) .
C1S C2S 1.448(4) .
C2S H2SA 0.92(3) .
C2S H2SB 0.96(3) .
C2S H2SC 1.09(5) .
N2S C3S 1.120(3) .
C3S C4S 1.457(3) .
C4S H4SA 0.99(4) .
C4S H4SB 0.97(4) .
C4S H4SC 1.11(4) .
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 O1A 0.82(2) 2.05(2) 2.836(2) 159(2) .
N13 H13N O1A 0.83(2) 2.10(3) 2.889(2) 159(2) .
N19 H19N O2A 0.82(2) 2.07(2) 2.855(2) 160(2) .
N28 H28N O2A 0.86(3) 2.03(3) 2.853(2) 160(2) .
N33 H33N O1W 0.89(3) 2.20(3) 2.996(3) 149(2) .
N42 H42N O1W 0.86(3) 2.21(3) 3.001(2) 152(2) .
O1W H1W1 N1 0.80(4) 2.20(4) 2.986(2) 168(3) .
O1W H1W2 N16 0.81(3) 2.17(3) 2.952(2) 164(3) 2_565
O2W H2W1 O1A 0.84(4) 2.02(4) 2.845(2) 167(3) .
O2W H2W1 O2A 0.84(4) 2.55(3) 3.209(2) 135(3) .
O2W H2W2 O3 0.85(3) 2.09(3) 2.836(2) 147(3) 2_665
O3W H3W1 O1 0.84(3) 2.00(3) 2.833(2) 171(3) .
O3W H3W2 O2W 0.90(3) 1.85(3) 2.751(2) 177(3) 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_1
_geom_torsion_site_symmetry_4
C30 N1 C2 C3 71.6(2) . .
C31 N1 C2 C3 -51.9(2) . .
N1 C2 C3 N4 -174.99(16) . .
C2 C3 N4 C5 -96.6(2) . .
C3 N4 C5 O1 4.3(3) . .
C3 N4 C5 C6 -175.53(16) . .
O1 C5 C6 N7 162.73(18) . .
N4 C5 C6 N7 -17.4(2) . .
O1 C5 C6 C8 -18.0(3) . .
N4 C5 C6 C8 161.84(18) . .
C8 C6 N7 C11 0.5(3) . .
C5 C6 N7 C11 179.70(16) . .
N7 C6 C8 C9 0.3(3) . .
C5 C6 C8 C9 -178.95(17) . .
C6 C8 C9 C10 -0.6(3) . .
C8 C9 C10 C11 0.2(3) . .
C6 N7 C11 C10 -0.9(3) . .
C6 N7 C11 C12 178.90(16) . .
C9 C10 C11 N7 0.6(3) . .
C9 C10 C11 C12 -179.21(17) . .
N7 C11 C12 O2 -176.32(17) . .
C10 C11 C12 O2 3.5(3) . .
N7 C11 C12 N13 4.2(2) . .
C10 C11 C12 N13 -176.06(17) . .
O2 C12 N13 C14 -2.9(3) . .
C11 C12 N13 C14 176.57(16) . .
C12 N13 C14 C15 -95.7(2) . .
N13 C14 C15 N16 -162.14(15) . .
C14 C15 N16 C17 84.16(19) . .
C14 C15 N16 C44 -151.62(16) . .
C15 N16 C17 C18 72.7(2) . .
C44 N16 C17 C18 -51.0(2) . .
N16 C17 C18 N19 -170.62(16) . .
C17 C18 N19 C20 -93.7(2) . .
C18 N19 C20 O3 2.3(3) . .
C18 N19 C20 C21 -177.29(16) . .
O3 C20 C21 N22 167.86(17) . .
N19 C20 C21 N22 -12.6(2) . .
O3 C20 C21 C23 -12.0(3) . .
N19 C20 C21 C23 167.62(17) . .
C23 C21 N22 C26 0.6(3) . .
C20 C21 N22 C26 -179.22(15) . .
N22 C21 C23 C24 1.3(3) . .
C20 C21 C23 C24 -178.93(17) . .
C21 C23 C24 C25 -1.9(3) . .
C23 C24 C25 C26 0.7(3) . .
C21 N22 C26 C25 -1.9(3) . .
C21 N22 C26 C27 176.49(16) . .
C24 C25 C26 N22 1.3(3) . .
C24 C25 C26 C27 -177.06(17) . .
N22 C26 C27 O4 -171.46(18) . .
C25 C26 C27 O4 7.0(3) . .
N22 C26 C27 N28 7.8(2) . .
C25 C26 C27 N28 -173.75(18) . .
O4 C27 N28 C29 4.7(3) . .
C26 C27 N28 C29 -174.55(17) . .
C27 N28 C29 C30 -108.8(2) . .
C2 N1 C30 C29 81.35(19) . .
C31 N1 C30 C29 -156.20(16) . .
N28 C29 C30 N1 -157.99(16) . .
C2 N1 C31 C32 -155.78(16) . .
C30 N1 C31 C32 80.46(19) . .
N1 C31 C32 N33 74.9(2) . .
C31 C32 N33 C34 104.2(2) . .
C32 N33 C34 O5 -5.2(3) . .
C32 N33 C34 C35 171.63(17) . .
O5 C34 C35 N36 -178.28(18) . .
N33 C34 C35 N36 4.8(3) . .
O5 C34 C35 C37 3.9(3) . .
N33 C34 C35 C37 -173.01(18) . .
C37 C35 N36 C40 0.2(3) . .
C34 C35 N36 C40 -177.48(16) . .
N36 C35 C37 C38 -1.3(3) . .
C34 C35 C37 C38 176.29(19) . .
C35 C37 C38 C39 1.3(3) . .
C37 C38 C39 C40 -0.2(3) . .
C35 N36 C40 C39 1.0(3) . .
C35 N36 C40 C41 -179.02(16) . .
C38 C39 C40 N36 -1.0(3) . .
C38 C39 C40 C41 179.00(19) . .
N36 C40 C41 O6 176.63(17) . .
C39 C40 C41 O6 -3.4(3) . .
N36 C40 C41 N42 -3.1(2) . .
C39 C40 C41 N42 176.91(18) . .
O6 C41 N42 C43 -2.1(3) . .
C40 C41 N42 C43 177.61(17) . .
C41 N42 C43 C44 -104.9(2) . 2_565
C17 N16 C44 C43 -153.25(16) . 2_565
C15 N16 C44 C43 82.21(19) . 2_565
O2A C1A C2A C4A 20.9(2) . 2_565
O1A C1A C2A C4A -158.45(16) . 2_565
O2A C1A C2A C3A -158.76(16) . .
O1A C1A C2A C3A 21.9(2) . .
C4A C2A C3A C4A -0.1(3) 2_565 .
C1A C2A C3A C4A 179.62(16) . .
C2A C3A C4A C2A 0.1(3) . 2_565
C55 N1C C51 C52 -54.4(2) . .
C59 N1C C51 C52 -175.60(17) . .
C63 N1C C51 C52 63.8(2) . .
N1C C51 C52 C53 -164.43(18) . .
C51 C52 C53 C54 -177.0(2) . .
C59 N1C C55 C56 52.5(2) . .
C51 N1C C55 C56 -65.6(2) . .
C63 N1C C55 C56 173.59(18) . .
N1C C55 C56 C57 170.78(18) . .
C55 C56 C57 C58 170.6(2) . .
C55 N1C C59 C60 58.6(2) . .
C51 N1C C59 C60 179.42(16) . .
C63 N1C C59 C60 -60.0(2) . .
N1C C59 C60 C61 -175.18(16) . .
C59 C60 C61 C62 -179.41(17) . .
C55 N1C C63 C64 172.85(17) . .
C59 N1C C63 C64 -65.6(2) . .
C51 N1C C63 C64 52.2(2) . .
N1C C63 C64 C65 167.28(17) . .
C63 C64 C65 C66 172.44(19) . .
