#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/57/2225771.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_2225771
loop_
_publ_author_name
'Elgemeie, Galal H.'
'Fathy, Nahed M.'
'Shaarawi, Sayed'
'Jones, Peter G.'
_publ_section_title
;
 trans-Tetraaquabis{(E)-2-cyano-1-[(ethoxycarbonyl)methylsulfanyl]-2-(1-naphthylaminocarbonyl)ethene-1-thiolato}calcium(II)
 diethyl ether disolvate
;
_journal_coeditor_code           BT5223
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m554
_journal_page_last               m555
_journal_paper_doi               10.1107/S1600536810013024
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ca (C18 H15 N2 O3 S2) (H2 O)4], 2C4 H10 O'
_chemical_formula_moiety         'C36 H38 Ca N4 O10 S4, 2(C4 H10 O)'
_chemical_formula_sum            'C44 H58 Ca N4 O12 S4'
_chemical_formula_weight         1003.26
_chemical_melting_point_gt       479
_chemical_melting_point_lt       481
_chemical_name_systematic
;
trans-tetraaquabis{(E)-2-cyano-1-
[(ethoxycarbonyl)methylsulfanyl]-2-(1-naphthylaminocarbonyl)ethene-1-
thiolato}calcium(II) diethyl ether disolvate
;
_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                103.692(4)
_cell_angle_beta                 99.963(4)
_cell_angle_gamma                101.609(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8665(3)
_cell_length_b                   12.4361(5)
_cell_length_c                   13.8045(6)
_cell_measurement_reflns_used    11577
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7983
_cell_measurement_theta_min      2.6396
_cell_volume                     1250.24(10)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26853
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular tablet'
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                4941
_reflns_number_total             6443
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5223.cif
_cod_data_source_block           I
_cod_original_cell_volume        1250.24(9)
_cod_database_code               2225771
_cod_database_fobs_code          2225771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca Ca 0.0000 0.5000 1.0000 0.01453(8) Uani d S 1 . .
S S1 0.64002(4) 0.90145(3) 0.93054(2) 0.01677(8) Uani d . 1 . .
S S2 0.63380(4) 0.69288(3) 0.76538(2) 0.01590(8) Uani d . 1 . .
O O1 0.25364(11) 0.53927(7) 0.94360(7) 0.0198(2) Uani d . 1 . .
O O3 1.01513(11) 0.87570(7) 0.93853(7) 0.0201(2) Uani d . 1 . .
N N1 0.39935(14) 0.49923(9) 0.81647(8) 0.0156(2) Uani d . 1 . .
H H01 0.471(2) 0.5286(13) 0.7844(11) 0.032(4) Uiso d . 1 . .
N N2 0.36142(15) 0.81149(9) 1.07579(8) 0.0225(2) Uani d . 1 . .
C C1 0.32121(15) 0.37980(10) 0.77809(9) 0.0152(3) Uani d . 1 . .
C C2 0.27106(16) 0.31450(10) 0.84051(10) 0.0173(3) Uani d . 1 . .
H H2 0.2901 0.3491 0.9120 0.021 Uiso calc R 1 . .
C C3 0.19158(17) 0.19658(11) 0.79947(10) 0.0211(3) Uani d . 1 . .
H H3 0.1560 0.1523 0.8433 0.025 Uiso calc R 1 . .
C C4 0.16515(17) 0.14516(11) 0.69724(10) 0.0210(3) Uani d . 1 . .
H H4 0.1102 0.0656 0.6706 0.025 Uiso calc R 1 . .
C C5 0.19573(17) 0.15718(11) 0.52430(10) 0.0236(3) Uani d . 1 . .
H H5 0.1437 0.0773 0.4969 0.028 Uiso calc R 1 . .
C C6 0.24685(18) 0.21949(12) 0.46050(10) 0.0256(3) Uani d . 1 . .
H H6 0.2309 0.1830 0.3897 0.031 Uiso calc R 1 . .
C C7 0.32322(17) 0.33790(12) 0.49968(10) 0.0240(3) Uani d . 1 . .
H H7 0.3580 0.3813 0.4550 0.029 Uiso calc R 1 . .
C C8 0.34779(17) 0.39113(11) 0.60195(9) 0.0193(3) Uani d . 1 . .
H H8 0.3994 0.4712 0.6272 0.023 Uiso calc R 1 . .
C C9 0.21843(16) 0.20880(10) 0.63064(10) 0.0178(3) Uani d . 1 . .
C C10 0.29770(15) 0.32891(10) 0.67054(9) 0.0153(3) Uani d . 1 . .
C C11 0.36103(16) 0.57231(10) 0.89338(9) 0.0143(2) Uani d . 1 . .
C C12 0.44847(15) 0.69477(10) 0.91915(9) 0.0139(2) Uani d . 1 . .
C C13 0.56499(15) 0.75240(10) 0.87132(9) 0.0137(2) Uani d . 1 . .
C C14 0.78632(16) 0.94911(10) 0.85488(9) 0.0147(2) Uani d . 1 . .
H H14A 0.7223 0.9213 0.7818 0.018 Uiso calc R 1 . .
H H14B 0.8187 1.0338 0.8744 0.018 Uiso calc R 1 . .
C C15 0.95496(16) 0.90825(10) 0.86744(9) 0.0152(3) Uani d . 1 A .
O O2 1.03244(11) 0.91600(8) 0.78997(7) 0.0246(2) Uani d D 1 . .
C C16 1.1903(3) 0.8657(3) 0.7942(2) 0.0354(7) Uani d PDU 0.738(4) A 1
H H16A 1.2878 0.9141 0.8533 0.042 Uiso calc PR 0.738(4) A 1
H H16B 1.1571 0.7883 0.8036 0.042 Uiso calc PR 0.738(4) A 1
C C17 1.2505(3) 0.8589(2) 0.69962(17) 0.0436(8) Uani d PD 0.738(4) A 1
H H17A 1.3527 0.8250 0.7021 0.065 Uiso calc PR 0.738(4) A 1
H H17B 1.2859 0.9359 0.6916 0.065 Uiso calc PR 0.738(4) A 1
H H17C 1.1533 0.8113 0.6414 0.065 Uiso calc PR 0.738(4) A 1
C C16' 1.2112(11) 0.9059(6) 0.7918(7) 0.029(2) Uiso d PDU 0.262(4) A 2
H H16C 1.2780 0.9128 0.8616 0.034 Uiso calc PR 0.262(4) A 2
H H16D 1.2780 0.9625 0.7633 0.034 Uiso calc PR 0.262(4) A 2
C C17' 1.1676(9) 0.7828(6) 0.7206(5) 0.044(2) Uiso d PD 0.262(4) A 2
H H17D 1.2788 0.7609 0.7139 0.066 Uiso calc PR 0.262(4) A 2
H H17E 1.0996 0.7794 0.6529 0.066 Uiso calc PR 0.262(4) A 2
H H17F 1.0967 0.7301 0.7499 0.066 Uiso calc PR 0.262(4) A 2
C C18 0.40096(16) 0.75993(10) 1.00605(9) 0.0152(2) Uani d . 1 . .
C C91 -0.0616(2) 0.49289(14) 0.64737(12) 0.0380(4) Uani d . 1 . .
H H91A 0.0392 0.4925 0.7000 0.057 Uiso calc R 1 . .
H H91B -0.1516 0.5204 0.6803 0.057 Uiso calc R 1 . .
H H91C -0.0198 0.5436 0.6071 0.057 Uiso calc R 1 . .
C C92 -0.1421(2) 0.37394(14) 0.57815(11) 0.0314(3) Uani d . 1 . .
H H92A -0.2440 0.3737 0.5247 0.038 Uiso calc R 1 . .
H H92B -0.0523 0.3460 0.5439 0.038 Uiso calc R 1 . .
O O93 -0.20128(13) 0.30117(9) 0.63788(7) 0.0283(2) Uani d . 1 . .
C C94 -0.2807(2) 0.18547(13) 0.57820(11) 0.0332(4) Uani d . 1 . .
H H94A -0.1931 0.1539 0.5444 0.040 Uiso calc R 1 . .
H H94B -0.3842 0.1823 0.5244 0.040 Uiso calc R 1 . .
C C95 -0.3405(2) 0.11591(14) 0.64723(12) 0.0375(4) Uani d . 1 . .
H H95A -0.4274 0.1474 0.6803 0.056 Uiso calc R 1 . .
H H95B -0.2373 0.1185 0.6997 0.056 Uiso calc R 1 . .
H H95C -0.3959 0.0364 0.6067 0.056 Uiso calc R 1 . .
O O1W -0.17859(14) 0.37346(9) 0.84531(8) 0.0318(3) Uani d D 1 . .
H H1W -0.173(2) 0.3536(15) 0.7848(10) 0.051(6) Uiso d D 1 . .
H H2W -0.252(2) 0.3209(14) 0.8526(14) 0.064(7) Uiso d D 1 . .
O O2W -0.07611(14) 0.64913(9) 0.94233(8) 0.0277(2) Uani d D 1 . .
H H3W -0.023(2) 0.7169(11) 0.9595(12) 0.044(5) Uiso d D 1 . .
H H4W -0.155(2) 0.6389(15) 0.8925(11) 0.048(6) Uiso d 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 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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
_geom_angle_publ_flag
O1 Ca O1 2_567 . 180.0 ?
O1 Ca O2W . 2_567 92.96(4) y
O1 Ca O2W 2_567 . 92.96(4) ?
O1 Ca O2W . . 87.04(4) y
O2W Ca O2W 2_567 . 180.0 ?
O1 Ca O1W . 2_567 83.15(3) y
O2W Ca O1W . 2_567 91.93(4) y
O1 Ca O1W 2_567 . 83.15(4) ?
O1 Ca O1W . . 96.85(3) y
O2W Ca O1W 2_567 . 91.93(4) ?
O2W Ca O1W . . 88.07(4) y
O1W Ca O1W 2_567 . 180.0 ?
C13 S1 C14 . . 103.00(6) y
C11 O1 Ca . . 161.36(9) y
C11 N1 C1 . . 126.41(11) y
C2 C1 N1 . . 122.01(11) ?
C2 C1 C10 . . 120.73(11) ?
N1 C1 C10 . . 117.26(11) ?
C1 C2 C3 . . 120.42(12) ?
C4 C3 C2 . . 120.61(12) ?
C3 C4 C9 . . 120.80(12) ?
C6 C5 C9 . . 121.59(12) ?
C5 C6 C7 . . 119.90(12) ?
C8 C7 C6 . . 120.40(13) ?
C7 C8 C10 . . 121.21(12) ?
C4 C9 C5 . . 122.03(12) ?
C4 C9 C10 . . 119.51(11) ?
C5 C9 C10 . . 118.46(12) ?
C8 C10 C9 . . 118.44(11) ?
C8 C10 C1 . . 123.63(11) ?
C9 C10 C1 . . 117.93(11) ?
O1 C11 N1 . . 122.08(11) y
O1 C11 C12 . . 119.03(11) y
N1 C11 C12 . . 118.89(11) y
C13 C12 C18 . . 118.58(11) y
C13 C12 C11 . . 129.48(11) y
C18 C12 C11 . . 111.94(10) y
C12 C13 S2 . . 126.43(9) y
C12 C13 S1 . . 113.61(9) y
S2 C13 S1 . . 119.95(7) y
C15 C14 S1 . . 113.08(9) ?
O3 C15 O2 . . 124.07(12) ?
O3 C15 C14 . . 125.39(12) ?
O2 C15 C14 . . 110.52(10) ?
C15 O2 C16' . . 122.7(4) ?
C15 O2 C16 . . 112.09(14) ?
C16' O2 C16 . . 19.7(3) ?
C17 C16 O2 . . 109.5(2) ?
O2 C16' C17' . . 98.6(5) ?
N2 C18 C12 . . 179.36(14) ?
O93 C92 C91 . . 108.82(12) ?
C92 O93 C94 . . 112.91(11) ?
O93 C94 C95 . . 109.05(12) ?
C11 N1 H01 . . 116.6(10) ?
C1 N1 H01 . . 116.8(10) ?
C1 C2 H2 . . 119.8 ?
C3 C2 H2 . . 119.8 ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
C3 C4 H4 . . 119.6 ?
C9 C4 H4 . . 119.6 ?
C6 C5 H5 . . 119.2 ?
C9 C5 H5 . . 119.2 ?
C5 C6 H6 . . 120.1 ?
C7 C6 H6 . . 120.1 ?
C8 C7 H7 . . 119.8 ?
C6 C7 H7 . . 119.8 ?
C7 C8 H8 . . 119.4 ?
C10 C8 H8 . . 119.4 ?
C15 C14 H14A . . 109.0 ?
S1 C14 H14A . . 109.0 ?
C15 C14 H14B . . 109.0 ?
S1 C14 H14B . . 109.0 ?
H14A C14 H14B . . 107.8 ?
C17 C16 H16A . . 109.8 ?
O2 C16 H16A . . 109.8 ?
C17 C16 H16B . . 109.8 ?
O2 C16 H16B . . 109.8 ?
H16A C16 H16B . . 108.2 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O2 C16' H16C . . 112.1 ?
C17' C16' H16C . . 112.1 ?
O2 C16' H16D . . 112.1 ?
C17' C16' H16D . . 112.1 ?
H16C C16' H16D . . 109.7 ?
C16' C17' H17D . . 109.5 ?
C16' C17' H17E . . 109.5 ?
H17D C17' H17E . . 109.5 ?
C16' C17' H17F . . 109.5 ?
H17D C17' H17F . . 109.5 ?
H17E C17' H17F . . 109.5 ?
C92 C91 H91A . . 109.5 ?
C92 C91 H91B . . 109.5 ?
H91A C91 H91B . . 109.5 ?
C92 C91 H91C . . 109.5 ?
H91A C91 H91C . . 109.5 ?
H91B C91 H91C . . 109.5 ?
O93 C92 H92A . . 109.9 ?
C91 C92 H92A . . 109.9 ?
O93 C92 H92B . . 109.9 ?
C91 C92 H92B . . 109.9 ?
H92A C92 H92B . . 108.3 ?
O93 C94 H94A . . 109.9 ?
C95 C94 H94A . . 109.9 ?
O93 C94 H94B . . 109.9 ?
C95 C94 H94B . . 109.9 ?
H94A C94 H94B . . 108.3 ?
C94 C95 H95A . . 109.5 ?
C94 C95 H95B . . 109.5 ?
H95A C95 H95B . . 109.5 ?
C94 C95 H95C . . 109.5 ?
H95A C95 H95C . . 109.5 ?
H95B C95 H95C . . 109.5 ?
Ca O1W H1W . . 138.0(12) ?
Ca O1W H2W . . 113.9(13) ?
H1W O1W H2W . . 105.2(16) ?
Ca O2W H3W . . 129.2(12) ?
Ca O2W H4W . . 122.9(13) ?
H3W O2W H4W . . 107.1(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca O1 . 2.2696(9) y
Ca O2W . 2.3265(10) y
Ca O1W . 2.3434(10) y
S1 C13 . 1.7686(12) y
S1 C14 . 1.7891(12) y
S2 C13 . 1.7037(12) y
O1 C11 . 1.2494(14) y
O3 C15 . 1.2064(15) ?
N1 C11 . 1.3448(15) y
N1 C1 . 1.4184(15) y
N2 C18 . 1.1518(16) y
C1 C2 . 1.3702(17) ?
C1 C10 . 1.4325(17) ?
C2 C3 . 1.4063(17) ?
C3 C4 . 1.3643(18) ?
C4 C9 . 1.4113(18) ?
C5 C6 . 1.3631(19) ?
C5 C9 . 1.4199(18) ?
C6 C7 . 1.4059(19) ?
C7 C8 . 1.3713(17) ?
C8 C10 . 1.4156(17) ?
C9 C10 . 1.4284(16) ?
C11 C12 . 1.4684(16) y
C12 C13 . 1.3996(17) y
C12 C18 . 1.4325(17) y
C14 C15 . 1.5105(17) ?
C15 O2 . 1.3323(15) ?
O2 C16' . 1.433(9) ?
O2 C16 . 1.497(3) ?
C16 C17 . 1.455(3) ?
C16' C17' . 1.545(8) ?
C91 C92 . 1.499(2) ?
C92 O93 . 1.4255(17) ?
O93 C94 . 1.4277(17) ?
C94 C95 . 1.503(2) ?
N1 H01 . 0.855(16) ?
C2 H2 . 0.9500 ?
C3 H3 . 0.9500 ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C16' H16C . 0.9900 ?
C16' H16D . 0.9900 ?
C17' H17D . 0.9800 ?
C17' H17E . 0.9800 ?
C17' H17F . 0.9800 ?
C91 H91A . 0.9800 ?
C91 H91B . 0.9800 ?
C91 H91C . 0.9800 ?
C92 H92A . 0.9900 ?
C92 H92B . 0.9900 ?
C94 H94A . 0.9900 ?
C94 H94B . 0.9900 ?
C95 H95A . 0.9800 ?
C95 H95B . 0.9800 ?
C95 H95C . 0.9800 ?
O1W H1W . 0.824(13) ?
O1W H2W . 0.820(13) ?
O2W H3W . 0.819(13) ?
O2W H4W . 0.810(13) ?
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
N1 H01 S2 . 0.855(16) 2.279(16) 3.0274(11) 146.2(14)
O1W H1W O93 . 0.824(13) 1.936(13) 2.7531(14) 171.1(17)
O1W H2W N2 2_567 0.820(13) 2.218(14) 2.9902(15) 157.1(18)
O2W H3W O3 1_455 0.819(13) 2.034(14) 2.7797(13) 151.2(15)
O2W H4W S2 1_455 0.810(13) 2.506(14) 3.2666(11) 156.9(16)
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Ca O1 C11 2_567 . . . 71(6) ?
O2W Ca O1 C11 2_567 . . . 153.0(3) ?
O2W Ca O1 C11 . . . . -27.0(3) ?
O1W Ca O1 C11 2_567 . . . -119.3(3) ?
O1W Ca O1 C11 . . . . 60.7(3) ?
C11 N1 C1 C2 . . . . -34.63(18) y
C11 N1 C1 C10 . . . . 145.94(12) ?
N1 C1 C2 C3 . . . . 179.07(11) ?
C10 C1 C2 C3 . . . . -1.52(19) ?
C1 C2 C3 C4 . . . . 0.79(19) ?
C2 C3 C4 C9 . . . . 0.62(19) ?
C9 C5 C6 C7 . . . . -0.3(2) ?
C5 C6 C7 C8 . . . . 0.4(2) ?
C6 C7 C8 C10 . . . . 0.1(2) ?
C3 C4 C9 C5 . . . . 178.77(13) ?
C3 C4 C9 C10 . . . . -1.27(19) ?
C6 C5 C9 C4 . . . . 179.68(13) ?
C6 C5 C9 C10 . . . . -0.29(19) ?
C7 C8 C10 C9 . . . . -0.74(19) ?
C7 C8 C10 C1 . . . . 179.59(12) ?
C4 C9 C10 C8 . . . . -179.15(12) ?
C5 C9 C10 C8 . . . . 0.82(17) ?
C4 C9 C10 C1 . . . . 0.53(17) ?
C5 C9 C10 C1 . . . . -179.50(12) ?
C2 C1 C10 C8 . . . . -179.49(12) ?
N1 C1 C10 C8 . . . . -0.05(18) ?
C2 C1 C10 C9 . . . . 0.84(17) ?
N1 C1 C10 C9 . . . . -179.72(10) ?
Ca O1 C11 N1 . . . . -100.2(3) ?
Ca O1 C11 C12 . . . . 79.9(3) ?
C1 N1 C11 O1 . . . . 3.5(2) ?
C1 N1 C11 C12 . . . . -176.62(11) y
O1 C11 C12 C13 . . . . -176.38(12) ?
N1 C11 C12 C13 . . . . 3.71(19) y
O1 C11 C12 C18 . . . . 3.10(16) ?
N1 C11 C12 C18 . . . . -176.80(11) ?
C18 C12 C13 S2 . . . . -177.98(9) ?
C11 C12 C13 S2 . . . . 1.48(19) y
C18 C12 C13 S1 . . . . 1.28(15) ?
C11 C12 C13 S1 . . . . -179.27(10) y
C14 S1 C13 C12 . . . . 178.99(9) y
C14 S1 C13 S2 . . . . -1.70(9) ?
C13 S1 C14 C15 . . . . -68.69(9) ?
S1 C14 C15 O3 . . . . -20.07(15) ?
S1 C14 C15 O2 . . . . 161.69(8) ?
O3 C15 O2 C16' . . . . -11.5(4) ?
C14 C15 O2 C16' . . . . 166.8(3) ?
O3 C15 O2 C16 . . . . 7.3(2) ?
C14 C15 O2 C16 . . . . -174.45(16) ?
C15 O2 C16 C17 . . . . 170.4(2) ?
C16' O2 C16 C17 . . . . -63.0(12) ?
C15 O2 C16' C17' . . . . 103.4(5) ?
C16 O2 C16' C17' . . . . 41.3(9) ?
C13 C12 C18 N2 . . . . 162(14) ?
C11 C12 C18 N2 . . . . -17(14) ?
C91 C92 O93 C94 . . . . 179.86(11) ?
C92 O93 C94 C95 . . . . -179.38(12) ?
