#------------------------------------------------------------------------------
#$Date: 2016-05-04 21:40:02 +0300 (Wed, 04 May 2016) $
#$Revision: 182543 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/04/2020443.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020443
loop_
_publ_author_name
'Cong, Hengjiang'
_publ_section_title
;
 Crystal structure and bonding analysis of the first dinuclear
 calcium(II)--proton-pump inhibitor (PPI) `butterfly molecule': a combined
 microcrystal synchrotron and DFT study
;
_journal_coeditor_code           LF3028
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              326
_journal_page_last               336
_journal_paper_doi               10.1107/S2053229616004216
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Ca2 (C20 H22 N3 S1 O4)4 (C1 H4 O1)4], 6C1 H4 O1'
_chemical_formula_moiety         'C84 H104 Ca2 N12 O20 S4, 6C1 H4 O1'
_chemical_formula_sum            'C90 H128 Ca2 N12 O26 S4'
_chemical_formula_weight         2002.44
_chemical_name_systematic
'Bis[μ-(R)-2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-6,7-dihydro-3H-benzofuro[5,6-d]imidazol-1-ido]bis{dimethanol[(R)-2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-6,7-dihydro-3H-benzofuro[5,6-d]imidazol-1-ido]calcium(II)} methanol hexasolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.100(6)
_cell_length_b                   10.560(2)
_cell_length_c                   15.800(3)
_cell_measurement_reflns_used    3062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.795
_cell_measurement_theta_min      2.895
_cell_volume                     5010.1(19)
_computing_cell_refinement
;
XDS (Kabsch, 2010)
;
_computing_data_collection
;
ADSC Quantum Q315r software
;
_computing_data_reduction
;
XDS (Kabsch, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'ADSC Q315r CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79987
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39409
_diffrn_reflns_theta_full        28.680
_diffrn_reflns_theta_max         32.795
_diffrn_reflns_theta_min         2.895
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.355
_refine_ls_abs_structure_details
;
Flack x determined using 5262 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.049(4)
_refine_ls_extinction_coef       0.0096(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         11723
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0536P)²+2.6948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                11544
_reflns_number_total             11723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lf3028sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020443.cif.'
_cod_original_cell_volume        5010(2)
_cod_database_code               2020443
_cod_database_fobs_code          2020443
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca Ca1 0.06822(2) 0.70157(4) 1.04395(3) 0.02369(12) Uani d 1 . .
S S1 -0.00161(2) 0.65606(6) 0.82227(4) 0.02588(14) Uani d 1 . .
S S2 0.13937(2) 0.78815(6) 0.93215(4) 0.02643(14) Uani d 1 . .
C C22 0.22024(8) 0.8284(2) 1.17579(17) 0.0296(5) Uani d 1 . .
C C24 0.25831(9) 0.8404(3) 1.33317(19) 0.0393(6) Uani d 1 . .
C C29 0.18329(8) 0.7725(2) 1.19040(16) 0.0282(5) Uani d 1 . .
O O6 0.22814(11) 0.7677(4) 1.44084(17) 0.0733(8) Uani d 1 . .
C C28 0.18349(9) 0.7484(3) 1.27802(17) 0.0356(5) Uani d 1 . .
C C27 0.22172(10) 0.7844(3) 1.34751(18) 0.0408(6) Uani d 1 . .
C C23 0.25906(9) 0.8629(3) 1.2482(2) 0.0355(6) Uani d 1 . .
N N4 0.21012(7) 0.8443(2) 1.08363(15) 0.0316(4) Uani d 1 . .
N N5 0.15014(7) 0.7512(2) 1.10723(14) 0.0284(4) Uani d 1 . .
C C21 0.16912(7) 0.7967(2) 1.05042(16) 0.0277(4) Uani d 1 . .
O O5 0.09118(5) 0.77251(17) 0.92345(11) 0.0280(3) Uani d 1 . .
N N6 0.09664(8) 0.5174(2) 0.81720(17) 0.0357(5) Uani d 1 . .
C C35 0.14860(8) 0.6063(2) 0.75366(17) 0.0289(5) Uani d 1 . .
C C31 0.13428(8) 0.5815(2) 0.82573(17) 0.0295(5) Uani d 1 . .
C C30 0.15926(9) 0.6294(3) 0.91889(18) 0.0319(5) Uani d 1 . .
C C34 0.12140(8) 0.5627(2) 0.66782(17) 0.0293(5) Uani d 1 . .
C C32 0.07210(10) 0.4776(3) 0.7350(2) 0.0399(6) Uani d 1 . .
C C33 0.08258(9) 0.4967(3) 0.65823(19) 0.0341(5) Uani d 1 . .
C C36 0.19027(9) 0.6806(3) 0.76534(18) 0.0383(6) Uani d 1 . .
H H36A 0.1868 0.7672 0.7841 0.057 Uiso calc 1 . .
H H36B 0.1955 0.6827 0.7079 0.057 Uiso calc 1 . .
H H36C 0.2157 0.6402 0.8117 0.057 Uiso calc 1 . .
O O7 0.13589(6) 0.5910(2) 0.59946(12) 0.0351(4) Uani d 1 . .
C C39 0.12775(10) 0.7728(3) 0.46104(19) 0.0393(6) Uani d 1 . .
C C38 0.12635(10) 0.6310(3) 0.44593(19) 0.0384(6) Uani d 1 . .
C C37 0.10781(10) 0.5600(3) 0.50824(18) 0.0370(6) Uani d 1 . .
O O8 0.08504(7) 0.8137(2) 0.45738(14) 0.0396(4) Uani d 1 . .
C C40 0.08297(15) 0.9461(4) 0.4633(3) 0.0652(10) Uani d 1 . .
H H40A 0.1057 0.9751 0.5196 0.098 Uiso calc 1 . .
H H40B 0.0534 0.9709 0.4627 0.098 Uiso calc 1 . .
H H40C 0.0883 0.9848 0.4116 0.098 Uiso calc 1 . .
C C15 0.03251(11) 0.9171(3) 0.72652(17) 0.0375(6) Uani d 1 . .
C C18 0.13815(12) 1.1694(3) 0.6628(2) 0.0449(7) Uani d 1 . .
C C11 0.00030(11) 0.8997(3) 0.76606(18) 0.0401(6) Uani d 1 . .
C C19 0.17490(12) 1.0734(4) 0.6860(3) 0.0603(11) Uani d 1 . .
H H19A 0.1985 1.0965 0.7439 0.072 Uiso calc 1 . .
H H19B 0.1632 0.9890 0.6934 0.072 Uiso calc 1 . .
O O9 0.07459(6) 0.50652(18) 0.97169(13) 0.0332(4) Uani d 1 . .
C C41 0.05948(10) 0.3819(3) 0.9802(2) 0.0379(6) Uani d 1 . .
H H41A 0.0530 0.3759 1.0363 0.057 Uiso calc 1 . .
H H41B 0.0826 0.3205 0.9819 0.057 Uiso calc 1 . .
H H41C 0.0324 0.3637 0.9284 0.057 Uiso calc 1 . .
C C10 -0.02921(9) 0.7841(3) 0.74592(16) 0.0333(5) Uani d 1 . .
C C16 0.04041(10) 0.8240(3) 0.6626(2) 0.0384(6) Uani d 1 . .
H H16A 0.0547 0.7480 0.6960 0.058 Uiso calc 1 . .
H H16B 0.0599 0.8620 0.6337 0.058 Uiso calc 1 . .
H H16C 0.0119 0.8009 0.6162 0.058 Uiso calc 1 . .
O O11 0.15687(10) 0.2604(3) 0.9435(2) 0.0703(8) Uani d 1 . .
C C43 0.17391(18) 0.1652(5) 1.0055(5) 0.0883(16) Uani d 1 . .
H H43A 0.2057 0.1550 1.0164 0.132 Uiso calc 1 . .
H H43B 0.1583 0.0858 0.9819 0.132 Uiso calc 1 . .
H H43C 0.1698 0.1869 1.0624 0.132 Uiso calc 1 . .
O O1 -0.00056(5) 0.70304(19) 0.91445(10) 0.0282(3) Uani d 1 . .
N N1 -0.04585(7) 0.4451(2) 0.74046(17) 0.0344(5) Uani d 1 . .
C C1 -0.04603(8) 0.5458(2) 0.79054(16) 0.0264(4) Uani d 1 . .
N N2 -0.07982(7) 0.5626(2) 0.82100(14) 0.0291(4) Uani d 1 . .
C C9 -0.10572(8) 0.4569(2) 0.78553(17) 0.0304(5) Uani d 1 . .
C C2 -0.08507(9) 0.3854(2) 0.7362(2) 0.0369(6) Uani d 1 . .
C C8 -0.14608(9) 0.4188(3) 0.7945(2) 0.0389(6) Uani d 1 . .
H H8 -0.1605 0.4673 0.8267 0.047 Uiso calc 1 . .
C C3 -0.10333(12) 0.2705(3) 0.6944(3) 0.0605(10) Uani d 1 . .
H H3 -0.0897 0.2221 0.6606 0.073 Uiso calc 1 . .
O O2 -0.20248(9) 0.2528(3) 0.7528(2) 0.0676(8) Uani d 1 . .
O O13 0.22822(7) 0.4258(3) -0.01411(16) 0.0505(6) Uani d 1 . .
C C45 0.24726(13) 0.4639(4) 0.0777(2) 0.0591(10) Uani d 1 . .
H H45A 0.2798 0.4650 0.0960 0.089 Uiso calc 1 . .
H H45B 0.2385 0.4042 0.1159 0.089 Uiso calc 1 . .
H H45C 0.2366 0.5489 0.0847 0.089 Uiso calc 1 . .
C C17 0.1194(4) 1.1544(10) 0.7346(9) 0.041(2) Uani d 0.52(2) A 1
H H17A 0.1436 1.1506 0.7946 0.049 Uiso calc 0.52(2) A 1
H H17B 0.0997 1.2266 0.7343 0.049 Uiso calc 0.52(2) A 1
O O3 0.0944(3) 1.0372(10) 0.7161(8) 0.0305(16) Uani d 0.52(2) A 1
C C14 0.0644(4) 1.0180(10) 0.7578(7) 0.0286(17) Uani d 0.52(2) A 1
C C13 0.0610(4) 1.0960(9) 0.8256(7) 0.038(2) Uani d 0.52(2) A 1
H H13 0.0799 1.1674 0.8463 0.046 Uiso calc 0.52(2) A 1
C C12 0.0290(4) 1.0657(9) 0.8619(7) 0.040(2) Uani d 0.52(2) A 1
H H12 0.0271 1.1173 0.9097 0.048 Uiso calc 0.52(2) A 1
N N3 0.0004(3) 0.9694(9) 0.8349(7) 0.0328(16) Uani d 0.52(2) A 1
O O3' 0.0810(4) 1.0556(11) 0.7031(9) 0.0333(17) Uani d 0.48(2) A 2
C C17' 0.1026(5) 1.1789(12) 0.7143(8) 0.043(2) Uani d 0.48(2) A 2
H H17C 0.1180 1.1982 0.7792 0.052 Uiso calc 0.48(2) A 2
H H17D 0.0805 1.2463 0.6871 0.052 Uiso calc 0.48(2) A 2
C C14' 0.0504(4) 1.0412(11) 0.7407(8) 0.034(2) Uani d 0.48(2) A 2
C C13' 0.0405(5) 1.1295(8) 0.7968(7) 0.042(2) Uani d 0.48(2) A 2
H H13' 0.0558 1.2081 0.8102 0.050 Uiso calc 0.48(2) A 2
C C12' 0.0084(5) 1.1008(9) 0.8322(7) 0.042(2) Uani d 0.48(2) A 2
H H12' 0.0025 1.1608 0.8714 0.050 Uiso calc 0.48(2) A 2
N N3' -0.0154(4) 0.9926(9) 0.8147(7) 0.0370(19) Uani d 0.48(2) A 2
C C42 0.0897(2) 1.0227(7) 1.0804(12) 0.057(3) Uani d 0.73(3) B 1
H H42A 0.0825 1.0957 1.1111 0.086 Uiso calc 0.73(3) B 1
H H42B 0.0825 1.0425 1.0162 0.086 Uiso calc 0.73(3) B 1
H H42C 0.1215 1.0033 1.1081 0.086 Uiso calc 0.73(3) B 1
C C42' 0.0909(5) 1.0093(14) 1.1213(15) 0.033(4) Uani d 0.27(3) B 2
H H42D 0.0979 1.0162 1.1867 0.050 Uiso calc 0.27(3) B 2
H H42E 0.0767 1.0876 1.0918 0.050 Uiso calc 0.27(3) B 2
H H42F 0.1185 0.9953 1.1091 0.050 Uiso calc 0.27(3) B 2
O O10 0.06343(7) 0.9126(2) 1.08924(14) 0.0382(4) Uani d 1 . .
H H10O 0.0445 0.9325 1.1143 0.046 Uiso d 1 B .
C C20 0.2312(3) 0.9892(9) 0.6666(12) 0.059(3) Uani d 0.52(3) C 1
H H20A 0.2503 1.0343 0.7205 0.089 Uiso calc 0.52(3) C 1
H H20B 0.2481 0.9703 0.6272 0.089 Uiso calc 0.52(3) C 1
H H20C 0.2208 0.9100 0.6847 0.089 Uiso calc 0.52(3) C 1
C C20' 0.2288(3) 0.9920(7) 0.6159(14) 0.053(4) Uani d 0.48(3) C 2
H H20D 0.2561 1.0188 0.6643 0.079 Uiso calc 0.48(3) C 2
H H20E 0.2325 1.0011 0.5573 0.079 Uiso calc 0.48(3) C 2
H H20F 0.2226 0.9032 0.6252 0.079 Uiso calc 0.48(3) C 2
C C25 0.29295(11) 0.8709(4) 1.4185(3) 0.0615(9) Uani d 0.575(10) D 1
H H25A 0.2927 0.9620 1.4332 0.074 Uiso calc 0.575(10) D 1
H H25B 0.3228 0.8472 1.4184 0.074 Uiso calc 0.575(10) D 1
C C26 0.2786(2) 0.7849(8) 1.4866(4) 0.0736(16) Uani d 0.575(10) D 1
H H26A 0.2940 0.7021 1.4959 0.088 Uiso calc 0.575(10) D 1
H H26B 0.2858 0.8274 1.5459 0.088 Uiso calc 0.575(10) D 1
C C25' 0.29295(11) 0.8709(4) 1.4185(3) 0.0615(9) Uani d 0.425(10) D 2
H H25C 0.3063 0.9551 1.4175 0.074 Uiso calc 0.425(10) D 2
H H25D 0.3166 0.8056 1.4372 0.074 Uiso calc 0.425(10) D 2
C C26' 0.2624(3) 0.8692(11) 1.4801(6) 0.0715(18) Uani d 0.425(10) D 2
H H26C 0.2806 0.8495 1.5438 0.086 Uiso calc 0.425(10) D 2
H H26D 0.2479 0.9524 1.4781 0.086 Uiso calc 0.425(10) D 2
C C7 -0.16295(10) 0.3054(3) 0.7528(3) 0.0487(7) Uani d 1 . .
C C4 -0.14233(12) 0.2323(3) 0.7053(3) 0.0593(9) Uani d 1 . .
C C6 -0.20737(16) 0.1320(4) 0.7060(5) 0.0794(12) Uani d 1 . .
H H6A -0.2378 0.1246 0.6607 0.095 Uiso calc 0.575(10) D 1
H H6B -0.2028 0.0618 0.7499 0.095 Uiso calc 0.575(10) D 1
H H6C -0.2320 0.1364 0.6467 0.095 Uiso calc 0.425(10) D 2
H H6D -0.2142 0.0641 0.7423 0.095 Uiso calc 0.425(10) D 2
C C5 -0.1726(3) 0.1227(8) 0.6580(8) 0.0683(17) Uani d 0.575(10) D 1
H H5A -0.1567 0.0407 0.6699 0.082 Uiso calc 0.575(10) D 1
H H5B -0.1864 0.1365 0.5920 0.082 Uiso calc 0.575(10) D 1
C C5' -0.1649(4) 0.1052(10) 0.6931(11) 0.067(2) Uani d 0.425(10) D 2
H H5'1 -0.1701 0.0710 0.6318 0.081 Uiso calc 0.425(10) D 2
H H5'2 -0.1468 0.0438 0.7386 0.081 Uiso calc 0.425(10) D 2
C C44 0.0398(5) 0.2588(12) 0.4399(7) 0.075(4) Uani d 0.48(2) E 1
H H44A 0.0722 0.2670 0.4676 0.112 Uiso calc 0.48(2) E 1
H H44B 0.0324 0.2002 0.3886 0.112 Uiso calc 0.48(2) E 1
H H44C 0.0279 0.2262 0.4847 0.112 Uiso calc 0.48(2) E 1
C C44' 0.0101(4) 0.2440(10) 0.3988(11) 0.087(5) Uani d 0.52(2) E 2
H H44D 0.0353 0.1954 0.3943 0.130 Uiso calc 0.52(2) E 2
H H44E -0.0159 0.2326 0.3434 0.130 Uiso calc 0.52(2) E 2
H H44F 0.0031 0.2140 0.4509 0.130 Uiso calc 0.52(2) E 2
O O12 0.02164(11) 0.3745(4) 0.4103(2) 0.0729(8) Uani d 1 . .
H H12O 0.029(2) 0.407(6) 0.360(3) 0.087 Uiso d 1 . .
O O4 0.19259(8) 1.0688(2) 0.6174(2) 0.0621(7) Uani d 1 . .
H H33 0.0637(14) 0.462(5) 0.605(2) 0.075 Uiso d 1 . .
H H10A -0.0351(17) 0.755(5) 0.686(2) 0.075 Uiso d 1 . .
H H10B -0.0571(11) 0.803(5) 0.754(3) 0.075 Uiso d 1 . .
H H30A 0.1535(18) 0.575(6) 0.964(4) 0.075 Uiso d 1 . .
H H30B 0.1883(18) 0.634(5) 0.927(4) 0.075 Uiso d 1 . .
H H28 0.1564(17) 0.708(6) 1.287(3) 0.075 Uiso d 1 . .
H H37A 0.0756(10) 0.585(5) 0.497(3) 0.075 Uiso d 1 . .
H H37B 0.1045(17) 0.468(6) 0.500(4) 0.075 Uiso d 1 . .
H H39A 0.1349(17) 0.815(6) 0.412(4) 0.075 Uiso d 1 . .
H H39B 0.1499(17) 0.809(5) 0.524(3) 0.075 Uiso d 1 . .
H H38A 0.1081(18) 0.612(5) 0.386(4) 0.075 Uiso d 1 . .
H H38B 0.1571(18) 0.593(6) 0.459(4) 0.075 Uiso d 1 . .
H H23 0.2841(18) 0.901(5) 1.239(3) 0.075 Uiso d 1 . .
H H32 0.0444(18) 0.430(5) 0.731(4) 0.075 Uiso d 1 . .
H H18A 0.1193(15) 1.160(6) 0.599(2) 0.075 Uiso d 1 . .
H H18B 0.1505(9) 1.260(2) 0.6666(19) 0.075 Uiso d 1 . .
H H9O 0.0820 0.5110 0.9233 0.075 Uiso d 1 . .
H H13O 0.2505 0.3935 -0.0317 0.075 Uiso d 1 . .
H H11O 0.1779 0.3194 0.9382 0.075 Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 '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 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1523 0.1592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2651 0.3902 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O10 Ca1 O5 . . 90.98(7)
O10 Ca1 O9 . . 168.52(7)
O5 Ca1 O9 . . 77.75(6)
O10 Ca1 O1 . . 96.45(7)
O5 Ca1 O1 . . 76.76(6)
O9 Ca1 O1 . . 78.99(7)
O10 Ca1 O1 . 2_557 75.94(7)
O5 Ca1 O1 . 2_557 138.91(6)
O9 Ca1 O1 . 2_557 111.19(7)
O1 Ca1 O1 . 2_557 66.55(6)
O10 Ca1 N2 . 2_557 107.48(8)
O5 Ca1 N2 . 2_557 150.00(6)
O9 Ca1 N2 . 2_557 83.71(7)
O1 Ca1 N2 . 2_557 122.66(7)
O1 Ca1 N2 2_557 2_557 70.05(6)
O10 Ca1 N5 . . 81.59(7)
O5 Ca1 N5 . . 71.23(7)
O9 Ca1 N5 . . 96.61(7)
O1 Ca1 N5 . . 147.87(7)
O1 Ca1 N5 2_557 . 141.54(6)
N2 Ca1 N5 2_557 . 87.92(7)
O1 S1 C1 . . 103.16(11)
O1 S1 C10 . . 103.43(12)
C1 S1 C10 . . 98.41(12)
O5 S2 C21 . . 104.69(11)
O5 S2 C30 . . 106.03(12)
C21 S2 C30 . . 95.02(12)
N4 C22 C23 . . 129.3(3)
N4 C22 C29 . . 108.8(2)
C23 C22 C29 . . 121.8(3)
C23 C24 C27 . . 122.4(2)
C23 C24 C25' . . 126.8(3)
C27 C24 C25' . . 110.7(3)
C23 C24 C25 . . 126.8(3)
C27 C24 C25 . . 110.7(3)
N5 C29 C28 . . 129.7(2)
N5 C29 C22 . . 108.7(2)
C28 C29 C22 . . 121.6(2)
C27 O6 C26' . . 99.0(5)
C27 O6 C26 . . 102.4(4)
C27 C28 C29 . . 115.3(3)
C27 C28 H28 . . 124(3)
C29 C28 H28 . . 120(3)
C28 C27 C24 . . 123.2(3)
C28 C27 O6 . . 123.5(3)
C24 C27 O6 . . 113.3(3)
C24 C23 C22 . . 115.7(3)
C24 C23 H23 . . 122(3)
C22 C23 H23 . . 123(3)
C21 N4 C22 . . 101.6(2)
C21 N5 C29 . . 101.5(2)
C21 N5 Ca1 . . 117.86(15)
C29 N5 Ca1 . . 139.01(16)
N4 C21 N5 . . 119.5(2)
N4 C21 S2 . . 121.55(19)
N5 C21 S2 . . 118.98(17)
S2 O5 Ca1 . . 123.69(10)
C32 N6 C31 . . 117.2(2)
C31 C35 C34 . . 117.0(2)
C31 C35 C36 . . 122.2(2)
C34 C35 C36 . . 120.7(2)
N6 C31 C35 . . 123.6(2)
N6 C31 C30 . . 114.7(2)
C35 C31 C30 . . 121.6(2)
C31 C30 S2 . . 109.58(17)
C31 C30 H30A . . 110(3)
S2 C30 H30A . . 107(3)
C31 C30 H30B . . 109(3)
S2 C30 H30B . . 109(4)
H30A C30 H30B . . 113(5)
O7 C34 C33 . . 124.9(2)
O7 C34 C35 . . 115.2(2)
C33 C34 C35 . . 119.8(2)
N6 C32 C33 . . 124.6(3)
N6 C32 H32 . . 115(3)
C33 C32 H32 . . 120(3)
C32 C33 C34 . . 117.7(3)
C32 C33 H33 . . 117(3)
C34 C33 H33 . . 125(3)
C35 C36 H36A . . 109.5
C35 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
C35 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
C34 O7 C37 . . 118.6(2)
O8 C39 C38 . . 108.7(3)
O8 C39 H39A . . 109(3)
C38 C39 H39A . . 109(3)
O8 C39 H39B . . 104(3)
C38 C39 H39B . . 118(3)
H39A C39 H39B . . 108(4)
C39 C38 C37 . . 112.5(2)
C39 C38 H38A . . 110(3)
C37 C38 H38A . . 107(3)
C39 C38 H38B . . 113(3)
C37 C38 H38B . . 105(3)
H38A C38 H38B . . 109(4)
O7 C37 C38 . . 106.7(2)
O7 C37 H37A . . 110(3)
C38 C37 H37A . . 112(3)
O7 C37 H37B . . 111(3)
C38 C37 H37B . . 116(3)
H37A C37 H37B . . 100(4)
C40 O8 C39 . . 111.6(3)
O8 C40 H40A . . 109.5
O8 C40 H40B . . 109.5
H40A C40 H40B . . 109.5
O8 C40 H40C . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
C11 C15 C14' . . 111.9(6)
C11 C15 C14 . . 119.6(5)
C11 C15 C16 . . 123.0(2)
C14' C15 C16 . . 124.1(6)
C14 C15 C16 . . 116.7(5)
C17 C18 C19 . . 103.8(6)
C19 C18 C17' . . 123.5(6)
C17 C18 H18A . . 121(3)
C19 C18 H18A . . 109(3)
C17' C18 H18A . . 104(3)
C17 C18 H18B . . 108.1(16)
C19 C18 H18B . . 111.0(15)
C17' C18 H18B . . 103.9(16)
H18A C18 H18B . . 104(4)
N3 C11 C15 . . 120.8(4)
C15 C11 N3' . . 127.0(4)
N3 C11 C10 . . 116.5(4)
C15 C11 C10 . . 121.4(3)
N3' C11 C10 . . 110.6(5)
O4 C19 C18 . . 109.6(3)
O4 C19 H19A . . 109.8
C18 C19 H19A . . 109.8
O4 C19 H19B . . 109.8
C18 C19 H19B . . 109.8
H19A C19 H19B . . 108.2
C41 O9 Ca1 . . 131.18(16)
C41 O9 H9O . . 109.8
Ca1 O9 H9O . . 117.6
O9 C41 H41A . . 109.5
O9 C41 H41B . . 109.5
H41A C41 H41B . . 109.5
O9 C41 H41C . . 109.5
H41A C41 H41C . . 109.5
H41B C41 H41C . . 109.5
C11 C10 S1 . . 109.81(19)
C11 C10 H10A . . 111(3)
S1 C10 H10A . . 107(3)
C11 C10 H10B . . 110(3)
S1 C10 H10B . . 109(3)
H10A C10 H10B . . 109(4)
C15 C16 H16A . . 109.5
C15 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C15 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
C43 O11 H11O . . 115.4
O11 C43 H43A . . 109.5
O11 C43 H43B . . 109.5
H43A C43 H43B . . 109.5
O11 C43 H43C . . 109.5
H43A C43 H43C . . 109.5
H43B C43 H43C . . 109.5
S1 O1 Ca1 . . 120.64(9)
S1 O1 Ca1 . 2_557 121.60(9)
Ca1 O1 Ca1 . 2_557 113.45(6)
C1 N1 C2 . . 101.4(2)
N1 C1 N2 . . 119.6(2)
N1 C1 S1 . . 121.54(19)
N2 C1 S1 . . 118.86(18)
C1 N2 C9 . . 101.2(2)
C1 N2 Ca1 . 2_557 119.07(15)
C9 N2 Ca1 . 2_557 134.66(17)
N2 C9 C2 . . 108.9(2)
N2 C9 C8 . . 129.0(3)
C2 C9 C8 . . 122.1(2)
N1 C2 C3 . . 129.4(3)
N1 C2 C9 . . 109.0(2)
C3 C2 C9 . . 121.6(3)
C7 C8 C9 . . 114.7(3)
C7 C8 H8 . . 122.6
C9 C8 H8 . . 122.6
C4 C3 C2 . . 116.0(3)
C4 C3 H3 . . 122.0
C2 C3 H3 . . 122.0
C7 O2 C6 . . 106.6(3)
C45 O13 H13O . . 108.3
O13 C45 H45A . . 109.5
O13 C45 H45B . . 109.5
H45A C45 H45B . . 109.5
O13 C45 H45C . . 109.5
H45A C45 H45C . . 109.5
H45B C45 H45C . . 109.5
O3 C17 C18 . . 106.5(8)
O3 C17 H17A . . 110.4
C18 C17 H17A . . 110.4
O3 C17 H17B . . 110.4
C18 C17 H17B . . 110.4
H17A C17 H17B . . 108.6
C14 O3 C17 . . 117.8(10)
O3 C14 C13 . . 123.2(9)
O3 C14 C15 . . 119.0(9)
C13 C14 C15 . . 117.7(7)
C12 C13 C14 . . 117.2(6)
C12 C13 H13 . . 121.4
C14 C13 H13 . . 121.4
N3 C12 C13 . . 125.0(6)
N3 C12 H12 . . 117.5
C13 C12 H12 . . 117.5
C11 N3 C12 . . 119.5(6)
C14' O3' C17' . . 116.4(11)
O3' C17' C18 . . 105.9(8)
O3' C17' H17C . . 110.6
C18 C17' H17C . . 110.6
O3' C17' H17D . . 110.6
C18 C17' H17D . . 110.6
H17C C17' H17D . . 108.7
O3' C14' C13' . . 125.4(10)
O3' C14' C15 . . 111.0(10)
C13' C14' C15 . . 123.2(9)
C12' C13' C14' . . 119.0(7)
C12' C13' H13' . . 120.5
C14' C13' H13' . . 120.5
N3' C12' C13' . . 123.8(7)
N3' C12' H12' . . 118.1
C13' C12' H12' . . 118.1
C12' N3' C11 . . 114.0(8)
O10 C42 H42A . . 109.5
O10 C42 H42B . . 109.5
H42A C42 H42B . . 109.5
O10 C42 H42C . . 109.5
H42A C42 H42C . . 109.5
H42B C42 H42C . . 109.5
O10 C42' H42D . . 109.5
O10 C42' H42E . . 109.5
H42D C42' H42E . . 109.5
O10 C42' H42F . . 109.5
H42D C42' H42F . . 109.5
H42E C42' H42F . . 109.5
C42' O10 Ca1 . . 137.4(7)
C42 O10 Ca1 . . 128.0(4)
C42' O10 H10O . . 96.8
C42 O10 H10O . . 111.8
Ca1 O10 H10O . . 120.2
O4 C20 H20A . . 109.5
O4 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
O4 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
O4 C20' H20D . . 109.5
O4 C20' H20E . . 109.5
H20D C20' H20E . . 109.5
O4 C20' H20F . . 109.5
H20D C20' H20F . . 109.5
H20E C20' H20F . . 109.5
C24 C25 C26 . . 101.1(4)
C24 C25 H25A . . 111.6
C26 C25 H25A . . 111.6
C24 C25 H25B . . 111.6
C26 C25 H25B . . 111.6
H25A C25 H25B . . 109.4
O6 C26 C25 . . 105.0(4)
O6 C26 H26A . . 110.8
C25 C26 H26A . . 110.8
O6 C26 H26B . . 110.8
C25 C26 H26B . . 110.8
H26A C26 H26B . . 108.8
C24 C25' C26' . . 97.4(4)
C24 C25' H25C . . 112.3
C26' C25' H25C . . 112.3
C24 C25' H25D . . 112.3
C26' C25' H25D . . 112.3
H25C C25' H25D . . 109.9
O6 C26' C25' . . 105.7(6)
O6 C26' H26C . . 110.6
C25' C26' H26C . . 110.6
O6 C26' H26D . . 110.6
C25' C26' H26D . . 110.6
H26C C26' H26D . . 108.7
C8 C7 O2 . . 123.5(3)
C8 C7 C4 . . 123.7(3)
O2 C7 C4 . . 112.7(3)
C3 C4 C7 . . 121.9(3)
C3 C4 C5' . . 131.3(6)
C7 C4 C5' . . 105.3(6)
C3 C4 C5 . . 127.4(5)
C7 C4 C5 . . 110.0(4)
O2 C6 C5' . . 107.4(5)
O2 C6 C5 . . 109.6(4)
O2 C6 H6A . . 109.8
C5 C6 H6A . . 109.8
O2 C6 H6B . . 109.8
C5 C6 H6B . . 109.8
H6A C6 H6B . . 108.2
O2 C6 H6C . . 110.2
C5' C6 H6C . . 110.2
O2 C6 H6D . . 110.2
C5' C6 H6D . . 110.2
H6C C6 H6D . . 108.5
C4 C5 C6 . . 99.0(6)
C4 C5 H5A . . 112.0
C6 C5 H5A . . 112.0
C4 C5 H5B . . 112.0
C6 C5 H5B . . 112.0
H5A C5 H5B . . 109.7
C6 C5' C4 . . 103.7(8)
C6 C5' H5'1 . . 111.0
C4 C5' H5'1 . . 111.0
C6 C5' H5'2 . . 111.0
C4 C5' H5'2 . . 111.0
H5'1 C5' H5'2 . . 109.0
O12 C44 H44A . . 109.5
O12 C44 H44B . . 109.5
H44A C44 H44B . . 109.5
O12 C44 H44C . . 109.5
H44A C44 H44C . . 109.5
H44B C44 H44C . . 109.5
O12 C44' H44D . . 109.5
O12 C44' H44E . . 109.5
H44D C44' H44E . . 109.5
O12 C44' H44F . . 109.5
H44D C44' H44F . . 109.5
H44E C44' H44F . . 109.5
C44 O12 H12O . . 114(4)
C44' O12 H12O . . 112(4)
C19 O4 C20' . . 126.3(8)
C19 O4 C20 . . 96.2(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ca1 O10 . 2.362(2)
Ca1 O5 . 2.3920(18)
Ca1 O9 . 2.3986(19)
Ca1 O1 . 2.4225(19)
Ca1 O1 2_557 2.4814(17)
Ca1 N2 2_557 2.507(2)
Ca1 N5 . 2.516(2)
S1 O1 . 1.5277(17)
S1 C1 . 1.771(2)
S1 C10 . 1.820(3)
S2 O5 . 1.5129(17)
S2 C21 . 1.775(2)
S2 C30 . 1.832(3)
C22 N4 . 1.385(3)
C22 C23 . 1.409(3)
C22 C29 . 1.415(4)
C24 C23 . 1.372(5)
C24 C27 . 1.403(5)
C24 C25' . 1.448(4)
C24 C25 . 1.448(4)
C29 N5 . 1.386(3)
C29 C28 . 1.405(4)
O6 C27 . 1.426(4)
O6 C26' . 1.504(11)
O6 C26 . 1.533(8)
C28 C27 . 1.380(4)
C28 H28 . 1.02(5)
C23 H23 . 0.95(5)
N4 C21 . 1.331(3)
N5 C21 . 1.339(3)
N6 C32 . 1.327(4)
N6 C31 . 1.350(3)
C35 C31 . 1.395(3)
C35 C34 . 1.406(4)
C35 C36 . 1.505(4)
C31 C30 . 1.494(4)
C30 H30A . 0.98(6)
C30 H30B . 0.90(5)
C34 O7 . 1.352(3)
C34 C33 . 1.388(4)
C32 C33 . 1.383(4)
C32 H32 . 1.00(5)
C33 H33 . 0.92(3)
C36 H36A . 0.9800
C36 H36B . 0.9800
C36 H36C . 0.9800
O7 C37 . 1.442(3)
C39 O8 . 1.419(4)
C39 C38 . 1.514(4)
C39 H39A . 0.98(5)
C39 H39B . 1.07(5)
C38 C37 . 1.516(4)
C38 H38A . 0.94(6)
C38 H38B . 1.02(6)
C37 H37A . 1.02(3)
C37 H37B . 0.98(6)
O8 C40 . 1.404(5)
C40 H40A . 0.9800
C40 H40B . 0.9800
C40 H40C . 0.9800
C15 C11 . 1.397(4)
C15 C14' . 1.416(12)
C15 C14 . 1.438(10)
C15 C16 . 1.494(4)
C18 C17 . 1.468(11)
C18 C19 . 1.500(6)
C18 C17' . 1.620(13)
C18 H18A . 0.98(3)
C18 H18B . 1.03(2)
C11 N3 . 1.313(9)
C11 N3' . 1.443(12)
C11 C10 . 1.508(4)
C19 O4 . 1.391(6)
C19 H19A . 0.9900
C19 H19B . 0.9900
O9 C41 . 1.425(3)
O9 H9O . 0.8781
C41 H41A . 0.9800
C41 H41B . 0.9800
C41 H41C . 0.9800
C10 H10A . 0.95(3)
C10 H10B . 0.97(3)
C16 H16A . 0.9800
C16 H16B . 0.9800
C16 H16C . 0.9800
O11 C43 . 1.375(7)
O11 H11O . 0.9436
C43 H43A . 0.9800
C43 H43B . 0.9800
C43 H43C . 0.9800
O1 Ca1 2_557 2.4814(17)
N1 C1 . 1.327(3)
N1 C2 . 1.388(3)
C1 N2 . 1.345(3)
N2 C9 . 1.386(3)
N2 Ca1 2_557 2.507(2)
C9 C2 . 1.409(4)
C9 C8 . 1.411(4)
C2 C3 . 1.406(4)
C8 C7 . 1.382(4)
C8 H8 . 0.9500
C3 C4 . 1.383(5)
C3 H3 . 0.9500
O2 C7 . 1.385(4)
O2 C6 . 1.455(6)
O13 C45 . 1.419(4)
O13 H13O . 0.9194
C45 H45A . 0.9800
C45 H45B . 0.9800
C45 H45C . 0.9800
C17 O3 . 1.448(15)
C17 H17A . 0.9900
C17 H17B . 0.9900
O3 C14 . 1.362(14)
C14 C13 . 1.387(12)
C13 C12 . 1.379(9)
C13 H13 . 0.9500
C12 N3 . 1.334(10)
C12 H12 . 0.9500
O3' C14' . 1.326(17)
O3' C17' . 1.457(16)
C17' H17C . 0.9900
C17' H17D . 0.9900
C14' C13' . 1.397(15)
C13' C12' . 1.370(10)
C13' H13' . 0.9500
C12' N3' . 1.347(11)
C12' H12' . 0.9500
C42 O10 . 1.471(9)
C42 H42A . 0.9800
C42 H42B . 0.9800
C42 H42C . 0.9800
C42' O10 . 1.327(14)
C42' H42D . 0.9800
C42' H42E . 0.9800
C42' H42F . 0.9800
O10 H10O . 0.8611
C20 O4 . 1.471(9)
C20 H20A . 0.9800
C20 H20B . 0.9800
C20 H20C . 0.9800
C20' O4 . 1.423(8)
C20' H20D . 0.9800
C20' H20E . 0.9800
C20' H20F . 0.9800
C25 C26 . 1.595(11)
C25 H25A . 0.9900
C25 H25B . 0.9900
C26 H26A . 0.9900
C26 H26B . 0.9900
C25' C26' . 1.608(12)
C25' H25C . 0.9900
C25' H25D . 0.9900
C26' H26C . 0.9900
C26' H26D . 0.9900
C7 C4 . 1.396(6)
C4 C5' . 1.505(11)
C4 C5 . 1.526(9)
C6 C5' . 1.475(14)
C6 C5 . 1.558(11)
C6 H6A . 0.9900
C6 H6B . 0.9900
C6 H6C . 0.9900
C6 H6D . 0.9900
C5 H5A . 0.9900
C5 H5B . 0.9900
C5' H5'1 . 0.9900
C5' H5'2 . 0.9900
C44 O12 . 1.363(13)
C44 H44A . 0.9800
C44 H44B . 0.9800
C44 H44C . 0.9800
C44' O12 . 1.422(12)
C44' H44D . 0.9800
C44' H44E . 0.9800
C44' H44F . 0.9800
O12 H12O . 0.97(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C17 H17A O11 1_565 0.99 2.52 3.285(12) 133.8
C13 H13 O11 1_565 0.95 2.60 3.451(9) 149.5
C17' H17C O11 1_565 0.99 2.54 3.527(12) 176.8
O10 H10O N3 2_557 0.86 1.92 2.780(8) 176.3
O10 H10O N3' 2_557 0.86 1.81 2.654(10) 167.0
C26 H26A O4 4_547 0.99 2.43 3.137(8) 127.7
C25' H25C O7 4_557 0.99 2.43 3.341(5) 151.9
C25' H25D O4 4_547 0.99 2.63 3.301(4) 125.4
O12 H12O N1 2_556 0.97(3) 1.89(3) 2.853(4) 171(6)
C10 H10A O8 2_556 0.95(3) 2.35(4) 3.092(3) 135(4)
C30 H30B O13 1_556 0.90(5) 2.55(6) 2.998(3) 112(4)
C32 H32 O12 2_556 1.00(5) 2.54(5) 3.260(5) 128(4)
O9 H9O N6 . 0.88 1.90 2.774(3) 178.3
O13 H13O N4 4_546 0.92 1.81 2.721(3) 170.4
O11 H11O O13 1_556 0.94 1.89 2.767(4) 153.3
C16 H16B O3 . 0.98 2.31 2.785(11) 108.9
C19 H19B O3 . 0.99 2.41 2.813(11) 103.5
C36 H36B O7 . 0.98 2.28 2.753(3) 108.3
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N4 C22 C29 N5 . . 1.0(3)
C23 C22 C29 N5 . . 179.1(2)
N4 C22 C29 C28 . . -178.2(2)
C23 C22 C29 C28 . . -0.1(4)
N5 C29 C28 C27 . . -178.2(3)
C22 C29 C28 C27 . . 0.8(4)
C29 C28 C27 C24 . . -0.4(4)
C29 C28 C27 O6 . . 180.0(3)
C23 C24 C27 C28 . . -0.6(5)
C25' C24 C27 C28 . . 178.4(3)
C25 C24 C27 C28 . . 178.4(3)
C23 C24 C27 O6 . . 179.0(3)
C25' C24 C27 O6 . . -1.9(4)
C25 C24 C27 O6 . . -1.9(4)
C26' O6 C27 C28 . . -156.2(5)
C26 O6 C27 C28 . . 164.1(4)
C26' O6 C27 C24 . . 24.2(5)
C26 O6 C27 C24 . . -15.5(5)
C27 C24 C23 C22 . . 1.3(4)
C25' C24 C23 C22 . . -177.6(3)
C25 C24 C23 C22 . . -177.6(3)
N4 C22 C23 C24 . . 176.8(3)
C29 C22 C23 C24 . . -0.9(4)
C23 C22 N4 C21 . . -178.6(3)
C29 C22 N4 C21 . . -0.6(3)
C28 C29 N5 C21 . . 178.2(3)
C22 C29 N5 C21 . . -0.8(3)
C28 C29 N5 Ca1 . . 14.5(4)
C22 C29 N5 Ca1 . . -164.62(19)
C22 N4 C21 N5 . . 0.1(3)
C22 N4 C21 S2 . . -178.21(18)
C29 N5 C21 N4 . . 0.5(3)
Ca1 N5 C21 N4 . . 168.51(18)
C29 N5 C21 S2 . . 178.83(18)
Ca1 N5 C21 S2 . . -13.1(3)
O5 S2 C21 N4 . . -161.4(2)
C30 S2 C21 N4 . . 90.6(2)
O5 S2 C21 N5 . . 20.3(2)
C30 S2 C21 N5 . . -87.7(2)
C21 S2 O5 Ca1 . . -19.16(15)
C30 S2 O5 Ca1 . . 80.59(13)
C32 N6 C31 C35 . . -0.7(4)
C32 N6 C31 C30 . . 177.1(2)
C34 C35 C31 N6 . . 1.0(4)
C36 C35 C31 N6 . . 178.6(3)
C34 C35 C31 C30 . . -176.7(2)
C36 C35 C31 C30 . . 1.0(4)
N6 C31 C30 S2 . . -89.6(2)
C35 C31 C30 S2 . . 88.2(3)
O5 S2 C30 C31 . . 64.2(2)
C21 S2 C30 C31 . . 171.04(19)
C31 C35 C34 O7 . . 178.5(2)
C36 C35 C34 O7 . . 0.9(3)
C31 C35 C34 C33 . . -0.9(4)
C36 C35 C34 C33 . . -178.6(2)
C31 N6 C32 C33 . . 0.3(4)
N6 C32 C33 C34 . . -0.3(5)
O7 C34 C33 C32 . . -178.8(3)
C35 C34 C33 C32 . . 0.6(4)
C33 C34 O7 C37 . . 5.1(4)
C35 C34 O7 C37 . . -174.3(2)
O8 C39 C38 C37 . . -51.8(3)
C34 O7 C37 C38 . . 165.9(2)
C39 C38 C37 O7 . . -58.3(3)
C38 C39 O8 C40 . . -175.0(3)
C14 C15 C11 N3 . . -4.0(6)
C16 C15 C11 N3 . . 166.1(6)
C14' C15 C11 N3' . . 1.3(7)
C16 C15 C11 N3' . . -167.8(6)
C14' C15 C11 C10 . . 168.8(6)
C14 C15 C11 C10 . . -170.5(6)
C16 C15 C11 C10 . . -0.4(5)
C17 C18 C19 O4 . . 173.9(5)
C17' C18 C19 O4 . . 165.7(5)
N3 C11 C10 S1 . . -80.3(6)
C15 C11 C10 S1 . . 86.7(3)
N3' C11 C10 S1 . . -104.0(5)
O1 S1 C10 C11 . . 68.0(2)
C1 S1 C10 C11 . . 173.7(2)
C1 S1 O1 Ca1 . . 128.47(12)
C10 S1 O1 Ca1 . . -129.39(13)
C1 S1 O1 Ca1 . 2_557 -26.68(14)
C10 S1 O1 Ca1 . 2_557 75.46(14)
C2 N1 C1 N2 . . 0.2(3)
C2 N1 C1 S1 . . 177.61(19)
O1 S1 C1 N1 . . -148.4(2)
C10 S1 C1 N1 . . 105.6(2)
O1 S1 C1 N2 . . 29.1(2)
C10 S1 C1 N2 . . -76.9(2)
N1 C1 N2 C9 . . 0.0(3)
S1 C1 N2 C9 . . -177.53(17)
N1 C1 N2 Ca1 . 2_557 158.33(18)
S1 C1 N2 Ca1 . 2_557 -19.2(2)
C1 N2 C9 C2 . . -0.1(3)
Ca1 N2 C9 C2 2_557 . -153.2(2)
C1 N2 C9 C8 . . 179.1(3)
Ca1 N2 C9 C8 2_557 . 26.1(4)
C1 N1 C2 C3 . . -178.1(4)
C1 N1 C2 C9 . . -0.2(3)
N2 C9 C2 N1 . . 0.2(3)
C8 C9 C2 N1 . . -179.1(2)
N2 C9 C2 C3 . . 178.3(3)
C8 C9 C2 C3 . . -1.1(5)
N2 C9 C8 C7 . . -178.0(3)
C2 C9 C8 C7 . . 1.2(4)
N1 C2 C3 C4 . . 177.1(3)
C9 C2 C3 C4 . . -0.5(6)
C19 C18 C17 O3 . . -73.5(7)
C18 C17 O3 C14 . . -162.9(8)
C17 O3 C14 C13 . . -9.1(12)
C17 O3 C14 C15 . . 166.7(8)
C11 C15 C14 O3 . . -177.3(6)
C16 C15 C14 O3 . . 12.0(9)
C11 C15 C14 C13 . . -1.3(9)
C16 C15 C14 C13 . . -172.0(6)
O3 C14 C13 C12 . . 179.9(8)
C15 C14 C13 C12 . . 4.1(12)
C14 C13 C12 N3 . . -2.0(14)
C15 C11 N3 C12 . . 6.3(10)
C10 C11 N3 C12 . . 173.4(6)
C13 C12 N3 C11 . . -3.4(13)
C14' O3' C17' C18 . . 179.7(8)
C19 C18 C17' O3' . . -58.0(9)
C17' O3' C14' C13' . . -6.5(15)
C17' O3' C14' C15 . . -178.9(8)
C11 C15 C14' O3' . . 179.7(7)
C16 C15 C14' O3' . . -11.3(11)
C11 C15 C14' C13' . . 7.1(11)
C16 C15 C14' C13' . . 176.1(7)
O3' C14' C13' C12' . . -179.0(10)
C15 C14' C13' C12' . . -7.5(14)
C14' C13' C12' N3' . . -1.5(15)
C13' C12' N3' C11 . . 8.9(13)
C15 C11 N3' C12' . . -9.1(9)
C10 C11 N3' C12' . . -177.6(6)
C23 C24 C25 C26 . . -163.4(4)
C27 C24 C25 C26 . . 17.6(4)
C27 O6 C26 C25 . . 25.3(5)
C24 C25 C26 O6 . . -26.3(5)
C23 C24 C25' C26' . . 159.3(5)
C27 C24 C25' C26' . . -19.7(5)
C27 O6 C26' C25' . . -35.5(6)
C24 C25' C26' O6 . . 34.5(6)
C9 C8 C7 O2 . . -179.1(3)
C9 C8 C7 C4 . . 0.2(5)
C6 O2 C7 C8 . . -177.4(4)
C6 O2 C7 C4 . . 3.3(5)
C2 C3 C4 C7 . . 1.8(6)
C2 C3 C4 C5' . . -162.0(9)
C2 C3 C4 C5 . . 171.2(6)
C8 C7 C4 C3 . . -1.8(6)
O2 C7 C4 C3 . . 177.6(4)
C8 C7 C4 C5' . . 165.7(7)
O2 C7 C4 C5' . . -15.0(7)
C8 C7 C4 C5 . . -172.8(5)
O2 C7 C4 C5 . . 6.5(7)
C7 O2 C6 C5' . . 10.2(8)
C7 O2 C6 C5 . . -11.6(7)
C3 C4 C5 C6 . . 177.2(5)
C7 C4 C5 C6 . . -12.3(7)
O2 C6 C5 C4 . . 14.3(8)
O2 C6 C5' C4 . . -18.5(11)
C3 C4 C5' C6 . . -174.2(6)
C7 C4 C5' C6 . . 20.1(10)
C18 C19 O4 C20' . . 178.1(6)
C18 C19 O4 C20 . . 169.9(5)
