#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:43:31 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/98/7039861.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_7039861
loop_
_publ_author_name
'Perrin, Andrea'
'Musa, Osama M.'
'Steed, Jonathan W.'
_publ_section_title
;
 Modulating the hydration behaviour of calcium chloride by lactam
 complexation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12181
_journal_page_last               12187
_journal_paper_doi               10.1039/c6dt02296k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C24 H58 Ca2 Cl4 N4 O15'
_chemical_formula_weight         864.70
_chemical_properties_physical    Hygroscopic
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-06 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                116.158(4)
_cell_angle_beta                 97.927(3)
_cell_angle_gamma                99.693(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9178(3)
_cell_length_b                   16.3074(7)
_cell_length_c                   16.3501(6)
_cell_measurement_reflns_used    7260
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.5373
_cell_measurement_theta_min      2.5117
_cell_volume                     2042.38(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.517
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       irregular
_exptl_crystal_F_000             916
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.5267
_exptl_crystal_size_mid          0.2548
_exptl_crystal_size_min          0.1614
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0388P)²+0.0794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6303
_reflns_number_total             7994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02296k2.cif
_cod_data_source_block           AP74
_cod_depositor_comments
'Adding full bibliography for 7039860--7039863.cif.'
_cod_original_cell_volume        2042.37(15)
_cod_database_code               7039861
_shelx_shelxl_version_number     2014/7
_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.
;
_solvent_exptl_crystal_recrystallization_method Ethanol
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ca1 Ca 0.42266(5) 0.52691(3) 0.26738(3) 0.01247(10) Uani 1 1 d . .
Ca2 Ca -0.58037(5) 0.01444(3) -0.23593(3) 0.01402(10) Uani 1 1 d . .
Cl3 Cl 0.32400(6) 0.34944(3) -0.10260(3) 0.01634(12) Uani 1 1 d . .
Cl4 Cl -0.64139(6) -0.15905(3) -0.60450(3) 0.01870(12) Uani 1 1 d . .
O2 O -0.21834(15) 0.30240(9) -0.07224(9) 0.0158(3) Uani 1 1 d . .
O3S O 0.4803(2) 0.47437(12) 0.11509(11) 0.0206(4) Uani 1 1 d . .
O5 O -1.09759(16) -0.13661(9) -0.53767(9) 0.0177(3) Uani 1 1 d . .
O4 O -0.84304(16) 0.00111(10) -0.27917(10) 0.0230(3) Uani 1 1 d . .
N3 N -1.10478(19) -0.06356(11) -0.34570(11) 0.0163(4) Uani 1 1 d . .
O7S O -0.54554(19) -0.01438(13) -0.38480(11) 0.0232(4) Uani 1 1 d . .
O9S O -0.62183(19) -0.00005(13) -0.10289(11) 0.0232(4) Uani 1 1 d . .
O2S O 0.43164(19) 0.65792(11) 0.23237(12) 0.0205(3) Uani 1 1 d . .
N1 N -0.10233(19) 0.40978(11) 0.13319(11) 0.0159(4) Uani 1 1 d . .
O3 O -0.31298(16) 0.05685(10) -0.18149(10) 0.0222(3) Uani 1 1 d . .
O1 O 0.15825(17) 0.47818(11) 0.19551(10) 0.0263(4) Uani 1 1 d . .
O6S O -0.5258(2) 0.17881(11) -0.16068(12) 0.0282(4) Uani 1 1 d . .
O5S O 0.36881(19) 0.48689(12) 0.39019(11) 0.0218(4) Uani 1 1 d . .
O6 O -1.30760(16) -0.43406(10) -0.68209(10) 0.0223(3) Uani 1 1 d . .
O8S O -0.6004(2) -0.14650(11) -0.28054(13) 0.0237(4) Uani 1 1 d . .
O4S O 0.4135(2) 0.36120(11) 0.21895(13) 0.0243(4) Uani 1 1 d . .
C5 C -0.1200(2) 0.45468(14) 0.07419(14) 0.0182(5) Uani 1 1 d . .
H5A H -0.0178 0.4709 0.0604 0.022 Uiso 1 1 calc R U
H5B H -0.1492 0.5144 0.1094 0.022 Uiso 1 1 calc R U
N2 N -0.06852(19) 0.15756(11) -0.11371(11) 0.0153(4) Uani 1 1 d . .
C17 C -1.1218(2) -0.01071(14) -0.39680(14) 0.0198(5) Uani 1 1 d . .
H17A H -1.0176 0.0288 -0.3881 0.024 Uiso 1 1 calc R U
H17B H -1.1890 0.0321 -0.3703 0.024 Uiso 1 1 calc R U
N4 N -1.07082(19) -0.32705(11) -0.60275(11) 0.0165(4) Uani 1 1 d . .
C20 C -1.0736(2) -0.27953(14) -0.66035(14) 0.0194(5) Uani 1 1 d . .
H20A H -1.1178 -0.3272 -0.7271 0.023 Uiso 1 1 calc R U
H20B H -0.9651 -0.2471 -0.6541 0.023 Uiso 1 1 calc R U
C7 C -0.0894(2) 0.30483(14) -0.11564(15) 0.0188(5) Uani 1 1 d . .
H7A H 0.0090 0.3439 -0.0671 0.023 Uiso 1 1 calc R U
H7B H -0.1070 0.3329 -0.1578 0.023 Uiso 1 1 calc R U
C6 C -0.2421(2) 0.39374(14) -0.01779(14) 0.0180(4) Uani 1 1 d . .
H6A H -0.3468 0.3856 -0.0042 0.022 Uiso 1 1 calc R U
H6B H -0.2417 0.4273 -0.0556 0.022 Uiso 1 1 calc R U
C18 C -1.1927(2) -0.07382(15) -0.50041(14) 0.0207(5) Uani 1 1 d . .
H18A H -1.3003 -0.1103 -0.5104 0.025 Uiso 1 1 calc R U
H18B H -1.1985 -0.0350 -0.5327 0.025 Uiso 1 1 calc R U
O1S O 0.4408(3) 0.67006(12) 0.40956(13) 0.0431(5) Uani 1 1 d . .
C8 C -0.0773(2) 0.20462(14) -0.17113(14) 0.0192(5) Uani 1 1 d . .
H8A H -0.1699 0.1686 -0.2249 0.023 Uiso 1 1 calc R U
H8B H 0.0172 0.2055 -0.1965 0.023 Uiso 1 1 calc R U
C19 C -1.1699(2) -0.20830(14) -0.63195(14) 0.0203(5) Uani 1 1 d . .
H19A H -1.1750 -0.1799 -0.6744 0.024 Uiso 1 1 calc R U
H19B H -1.2780 -0.2396 -0.6361 0.024 Uiso 1 1 calc R U
C1 C 0.0334(2) 0.42713(15) 0.19043(14) 0.0196(5) Uani 1 1 d . .
C13 C -0.9692(2) -0.05537(14) -0.29354(14) 0.0170(4) Uani 1 1 d . .
C12 C 0.0593(3) 0.19276(16) -0.03010(15) 0.0242(5) Uani 1 1 d . .
H12A H 0.0559 0.2549 0.0196 0.029 Uiso 1 1 calc R U
H12B H 0.1628 0.1983 -0.0455 0.029 Uiso 1 1 calc R U
C9 C -0.1901(2) 0.09295(14) -0.11944(14) 0.0172(4) Uani 1 1 d . .
C21 C -1.1901(2) -0.39640(14) -0.61538(14) 0.0172(4) Uani 1 1 d . .
C24 C -0.9504(3) -0.29211(16) -0.51605(15) 0.0239(5) Uani 1 1 d . .
H24A H -0.9606 -0.2320 -0.4662 0.029 Uiso 1 1 calc R U
H24B H -0.8438 -0.2827 -0.5269 0.029 Uiso 1 1 calc R U
C16 C -1.2337(2) -0.13895(15) -0.35536(15) 0.0226(5) Uani 1 1 d . .
H16A H -1.2578 -0.1950 -0.4181 0.027 Uiso 1 1 calc R U
H16B H -1.3296 -0.1166 -0.3455 0.027 Uiso 1 1 calc R U
C10 C -0.1538(3) 0.07471(16) -0.03769(16) 0.0267(5) Uani 1 1 d . .
H10A H -0.1831 0.0061 -0.0579 0.032 Uiso 1 1 calc R U
H10B H -0.2095 0.1071 0.0107 0.032 Uiso 1 1 calc R U
C14 C -0.9933(3) -0.12439(16) -0.25556(15) 0.0246(5) Uani 1 1 d . .
H14A H -0.9485 -0.0924 -0.1870 0.029 Uiso 1 1 calc R U
H14B H -0.9436 -0.1764 -0.2863 0.029 Uiso 1 1 calc R U
C4 C -0.2349(2) 0.35384(16) 0.14588(15) 0.0229(5) Uani 1 1 d . .
H4A H -0.2931 0.2981 0.0855 0.028 Uiso 1 1 calc R U
H4B H -0.3077 0.3924 0.1725 0.028 Uiso 1 1 calc R U
C23 C -0.9860(3) -0.37210(17) -0.49070(17) 0.0306(6) Uani 1 1 d . .
H23A H -0.9226 -0.4177 -0.5165 0.037 Uiso 1 1 calc R U
H23B H -0.9643 -0.3468 -0.4218 0.037 Uiso 1 1 calc R U
C22 C -1.1608(3) -0.41888(16) -0.53596(15) 0.0261(5) Uani 1 1 d . .
H22A H -1.1842 -0.4880 -0.5593 0.031 Uiso 1 1 calc R U
H22B H -1.2250 -0.3919 -0.4909 0.031 Uiso 1 1 calc R U
C11 C 0.0247(3) 0.11602(17) -0.00057(17) 0.0317(6) Uani 1 1 d . .
H11A H 0.0554 0.1434 0.0685 0.038 Uiso 1 1 calc R U
H11B H 0.0809 0.0670 -0.0292 0.038 Uiso 1 1 calc R U
C15 C -1.1704(3) -0.16177(17) -0.27848(16) 0.0294(6) Uani 1 1 d . .
H15A H -1.2116 -0.1301 -0.2225 0.035 Uiso 1 1 calc R U
H15B H -1.1999 -0.2308 -0.3010 0.035 Uiso 1 1 calc R U
C3 C -0.1603(3) 0.32395(19) 0.21349(17) 0.0370(7) Uani 1 1 d . .
H3A H -0.2114 0.3393 0.2666 0.044 Uiso 1 1 calc R U
H3B H -0.1703 0.2550 0.1813 0.044 Uiso 1 1 calc R U
C2 C 0.0095(3) 0.37779(19) 0.24812(17) 0.0351(6) Uani 1 1 d . .
H2A H 0.0334 0.4242 0.3156 0.042 Uiso 1 1 calc R U
H2B H 0.0780 0.3341 0.2392 0.042 Uiso 1 1 calc R U
Cl2 Cl 0.46029(7) 0.15801(3) 0.09979(3) 0.02351(13) Uani 1 1 d . .
Cl1 Cl 0.55219(7) 0.34321(3) 0.40492(3) 0.02259(13) Uani 1 1 d . .
H2SA H 0.419(3) 0.707(2) 0.268(2) 0.054(10) Uiso 1 1 d . .
H3SA H 0.530(3) 0.5175(18) 0.1142(17) 0.033(8) Uiso 1 1 d . .
H5SB H 0.409(3) 0.446(2) 0.398(2) 0.056(10) Uiso 1 1 d . .
H4SA H 0.452(3) 0.353(2) 0.258(2) 0.052(11) Uiso 1 1 d . .
H8SA H -0.561(3) -0.150(2) -0.239(2) 0.053(11) Uiso 1 1 d . .
H3SB H 0.430(3) 0.4357(18) 0.0622(19) 0.037(8) Uiso 1 1 d . .
H9SB H -0.581(3) -0.0429(19) -0.0964(18) 0.043(8) Uiso 1 1 d . .
H8SB H -0.598(3) -0.198(2) -0.3285(19) 0.044(8) Uiso 1 1 d . .
H7SB H -0.578(3) -0.0524(18) -0.4356(18) 0.035(8) Uiso 1 1 d . .
H7SA H -0.498(3) 0.036(2) -0.3854(18) 0.044(8) Uiso 1 1 d . .
H4SB H 0.426(3) 0.3175(19) 0.1749(19) 0.041(9) Uiso 1 1 d . .
H5SA H 0.384(3) 0.526(2) 0.443(2) 0.044(9) Uiso 1 1 d . .
H1SA H 0.409(4) 0.721(2) 0.409(2) 0.069(10) Uiso 1 1 d . .
H2SB H 0.485(3) 0.6614(19) 0.1966(19) 0.046(9) Uiso 1 1 d . .
H9SA H -0.602(3) 0.041(2) -0.051(2) 0.051(10) Uiso 1 1 d . .
H6SA H -0.428(5) 0.209(3) -0.149(3) 0.111(15) Uiso 1 1 d . .
H1SB H 0.443(4) 0.673(2) 0.460(2) 0.068(11) Uiso 1 1 d . .
H6SB H -0.589(5) 0.222(3) -0.132(3) 0.106(14) 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'
O O 0.0106 0.0060 '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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 8 -18 0.1025 9.0000 8.0000 -18.0000 0.9077 -0.4167 0.1320
-9 -12 7 0.0824 -9.0000 -12.0000 7.0000 -0.7448 0.3652 0.5126
-3 1 20 0.1437 -3.0000 1.0000 20.0000 -0.5100 0.2502 -0.8095
-8 18 -12 0.1067 -8.0000 18.0000 -12.0000 -0.3886 -0.8966 0.1658
-6 21 -2 0.0557 -6.0000 21.0000 -2.0000 -0.3946 -0.7991 -0.4764
4 -20 -2 0.1196 4.0000 -20.0000 -2.0000 0.3119 0.6713 0.6970
8 -20 8 0.0691 8.0000 -20.0000 8.0000 0.4477 0.8954 0.0895
2 21 -17 0.0695 2.0000 21.0000 -17.0000 0.3967 -0.9243 -0.1301
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
O6 Ca1 O1 171.87(6) 1_766 .
O6 Ca1 O3S 82.75(6) 1_766 .
O1 Ca1 O3S 89.17(6) . .
O6 Ca1 O1S 84.47(7) 1_766 .
O1 Ca1 O1S 102.51(7) . .
O3S Ca1 O1S 141.21(6) . .
O6 Ca1 O2S 92.35(5) 1_766 .
O1 Ca1 O2S 86.15(5) . .
O3S Ca1 O2S 73.59(6) . .
O1S Ca1 O2S 70.53(6) . .
O6 Ca1 O4S 89.88(6) 1_766 .
O1 Ca1 O4S 87.58(6) . .
O3S Ca1 O4S 77.94(6) . .
O1S Ca1 O4S 138.52(7) . .
O2S Ca1 O4S 150.91(6) . .
O6 Ca1 O5S 95.40(5) 1_766 .
O1 Ca1 O5S 90.92(5) . .
O3S Ca1 O5S 147.15(6) . .
O1S Ca1 O5S 70.46(6) . .
O2S Ca1 O5S 139.19(6) . .
O4S Ca1 O5S 69.24(6) . .
O4 Ca2 O3 169.55(5) . .
O4 Ca2 O6S 91.29(6) . .
O3 Ca2 O6S 78.28(6) . .
O4 Ca2 O7S 92.28(6) . .
O3 Ca2 O7S 89.03(6) . .
O6S Ca2 O7S 100.16(6) . .
O4 Ca2 O8S 97.19(6) . .
O3 Ca2 O8S 93.19(6) . .
O6S Ca2 O8S 167.16(6) . .
O7S Ca2 O8S 89.17(6) . .
O4 Ca2 O9S 89.22(6) . .
O3 Ca2 O9S 92.24(6) . .
O6S Ca2 O9S 94.97(6) . .
O7S Ca2 O9S 164.75(6) . .
O8S Ca2 O9S 75.59(6) . .
C6 O2 C7 113.39(14) . .
C18 O5 C19 111.98(15) . .
C13 O4 Ca2 137.22(14) . .
C13 N3 C17 123.71(17) . .
C13 N3 C16 113.51(17) . .
C17 N3 C16 122.47(16) . .
C1 N1 C5 122.25(16) . .
C1 N1 C4 113.80(17) . .
C5 N1 C4 123.30(16) . .
C9 O3 Ca2 154.04(14) . .
C1 O1 Ca1 141.17(14) . .
C21 O6 Ca1 148.20(14) . 1_344
N1 C5 C6 113.75(16) . .
C9 N2 C8 122.80(16) . .
C9 N2 C12 113.49(16) . .
C8 N2 C12 122.13(16) . .
N3 C17 C18 112.72(17) . .
C21 N4 C20 122.93(16) . .
C21 N4 C24 113.35(17) . .
C20 N4 C24 122.86(16) . .
N4 C20 C19 111.72(17) . .
O2 C7 C8 108.18(15) . .
O2 C6 C5 114.01(17) . .
O5 C18 C17 108.78(16) . .
N2 C8 C7 111.69(16) . .
O5 C19 C20 108.27(16) . .
O1 C1 N1 124.26(19) . .
O1 C1 C2 126.48(19) . .
N1 C1 C2 109.25(18) . .
O4 C13 N3 124.48(19) . .
O4 C13 C14 126.21(19) . .
N3 C13 C14 109.30(17) . .
N2 C12 C11 102.19(16) . .
O3 C9 N2 124.62(19) . .
O3 C9 C10 126.38(19) . .
N2 C9 C10 108.98(17) . .
O6 C21 N4 124.35(19) . .
O6 C21 C22 126.23(18) . .
N4 C21 C22 109.40(17) . .
N4 C24 C23 102.38(16) . .
N3 C16 C15 103.46(16) . .
C9 C10 C11 103.34(17) . .
C13 C14 C15 104.55(18) . .
N1 C4 C3 104.21(17) . .
C22 C23 C24 104.08(18) . .
C21 C22 C23 103.31(17) . .
C12 C11 C10 103.77(18) . .
C14 C15 C16 104.92(17) . .
C2 C3 C4 106.41(18) . .
C1 C2 C3 105.50(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O6 2.3122(14) 1_766
Ca1 O1 2.3138(14) .
Ca1 O3S 2.4121(15) .
Ca1 O1S 2.4217(18) .
Ca1 O2S 2.4355(16) .
Ca1 O4S 2.4408(17) .
Ca1 O5S 2.4503(16) .
Ca2 O4 2.2957(15) .
Ca2 O3 2.2964(14) .
Ca2 O6S 2.3288(16) .
Ca2 O7S 2.3433(16) .
Ca2 O8S 2.3601(16) .
Ca2 O9S 2.3601(16) .
O2 C6 1.430(2) .
O2 C7 1.436(2) .
O5 C18 1.423(3) .
O5 C19 1.429(2) .
O4 C13 1.248(2) .
N3 C13 1.329(3) .
N3 C17 1.452(3) .
N3 C16 1.470(2) .
N1 C1 1.326(3) .
N1 C5 1.453(2) .
N1 C4 1.464(2) .
O3 C9 1.235(2) .
O1 C1 1.242(2) .
O6 C21 1.242(2) .
O6 Ca1 2.3122(14) 1_344
C5 C6 1.517(3) .
N2 C9 1.340(2) .
N2 C8 1.453(2) .
N2 C12 1.468(2) .
C17 C18 1.509(3) .
N4 C21 1.335(2) .
N4 C20 1.460(2) .
N4 C24 1.466(2) .
C20 C19 1.508(3) .
C7 C8 1.511(3) .
C1 C2 1.500(3) .
C13 C14 1.507(3) .
C12 C11 1.529(3) .
C9 C10 1.498(3) .
C21 C22 1.499(3) .
C24 C23 1.532(3) .
C16 C15 1.525(3) .
C10 C11 1.539(3) .
C14 C15 1.522(3) .
C4 C3 1.511(3) .
C23 C22 1.531(3) .
C3 C2 1.504(3) .
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
O2S H2SA Cl4 0.80(3) 2.47(3) 3.2498(18) 167(3) 1_666
O3S H3SA Cl3 0.78(3) 2.43(3) 3.2048(17) 176(2) 2_665
O5S H5SB Cl1 0.85(3) 2.30(3) 3.1467(19) 169(3) .
O4S H4SA Cl1 0.76(3) 2.52(3) 3.2760(19) 170(3) .
O3S H3SB Cl3 0.82(3) 2.37(3) 3.1691(17) 165(2) .
O8S H8SB Cl1 0.86(3) 2.28(3) 3.0927(17) 156(2) 2
O7S H7SB Cl4 0.76(3) 2.44(3) 3.1941(18) 169(3) .
O7S H7SA Cl4 0.87(3) 2.26(3) 3.1204(17) 174(3) 2_454
O4S H4SB Cl2 0.80(3) 2.43(3) 3.1538(18) 151(2) .
O5S H5SA Cl1 0.79(3) 2.36(3) 3.1470(17) 173(3) 2_666
O1S H1SA Cl4 0.93(3) 2.17(3) 3.092(2) 172(3) 1_666
O2S H2SB Cl3 0.82(3) 2.43(3) 3.2255(18) 166(3) 2_665
O9S H9SA Cl2 0.79(3) 2.26(3) 3.0538(17) 178(3) 1_455
O6S H6SA O2 0.88(4) 2.03(4) 2.854(2) 157(4) .
O1S H1SB Cl1 0.80(3) 2.34(3) 3.1275(19) 171(3) 2_666
O6S H6SB Cl3 0.97(4) 2.22(4) 3.1169(18) 153(3) 1_455
