# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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data_BRV2-MgCl2-4H2O

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H48 Mg N4 O8, 2(Cl)'
_chemical_formula_sum            'C22 H48 Cl2 Mg N4 O8'
_chemical_formula_weight         591.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.8630(10)
_cell_length_b                   23.742(2)
_cell_length_c                   8.9070(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.860(10)
_cell_angle_gamma                90.00
_cell_volume                     1672.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      7.4
_cell_measurement_theta_max      41.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_T_max  0.6691
_exptl_absorpt_process_details   '(Alcock, 1970)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          ?
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  nonius
_diffrn_measurement_method       θ/q2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        2.5
_diffrn_reflns_number            3752
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         75.07
_reflns_number_total             3532
_reflns_number_gt                2961
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       NoniusCAD4/MACH3(2000)
_computing_cell_refinement       NoniusCAD4/MACH3(2000)
_computing_data_reduction        'Platon2001 (Spek, 2001)'
_computing_structure_solution    'SIR97(Altomare, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0964P)²+0.1294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration rm
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         3532
_refine_ls_number_parameters     338
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg51 Mg 0.66836(17) 0.23319(6) 0.92726(16) 0.0424(3) Uani 1 1 d . . .
O1 O 0.5055(4) 0.29308(15) 0.7723(4) 0.0535(8) Uani 1 1 d . . .
O2 O -0.0011(5) 0.3438(2) 0.3534(5) 0.0803(13) Uani 1 1 d . . .
O21 O 0.5102(5) 0.17481(15) 0.7608(4) 0.0570(8) Uani 1 1 d . . .
O22 O 0.0961(5) 0.1232(2) 0.2529(5) 0.0778(12) Uani 1 1 d . . .
O31 O 0.8142(4) 0.21653(17) 0.8067(4) 0.0562(8) Uani 1 1 d D . .
H31 H 0.7639 0.2117 0.7000 0.100 Uiso 1 1 d D . .
H31D H 0.9096 0.2315 0.8354 0.100 Uiso 1 1 d D . .
O32 O 0.8495(4) 0.2937(2) 1.0502(5) 0.0734(12) Uani 1 1 d D . .
H32 H 0.8624 0.3100 1.1385 0.080 Uiso 1 1 d D . .
H32D H 0.9324 0.2994 1.0310 0.100 Uiso 1 1 d D . .
O33 O 0.5454(4) 0.24914(17) 1.0705(4) 0.0557(9) Uani 1 1 d D . .
H33 H 0.6011 0.2409 1.1717 0.100 Uiso 1 1 d D . .
H33C H 0.4550 0.2680 1.0372 0.100 Uiso 1 1 d D . .
O34 O 0.7885(5) 0.1714(2) 1.1054(4) 0.0738(12) Uani 1 1 d D . .
H34 H 0.8619 0.1496 1.1070 0.100 Uiso 1 1 d D . .
H34D H 0.7921 0.1772 1.1982 0.100 Uiso 1 1 d D . .
N1 N 0.3600(5) 0.36056(17) 0.5809(5) 0.0467(8) Uani 1 1 d . . .
N2 N 0.0312(7) 0.2851(3) 0.5625(7) 0.0833(16) Uani 1 1 d . . .
H2B H -0.0530 0.2644 0.4981 0.100 Uiso 1 1 calc R . .
H2C H 0.0880 0.2768 0.6673 0.100 Uiso 1 1 calc R . .
N21 N 0.3191(5) 0.10713(17) 0.6129(5) 0.0468(8) Uani 1 1 d . . .
N22 N 0.3000(7) 0.1846(3) 0.2873(7) 0.0815(15) Uani 1 1 d . . .
H22B H 0.2332 0.2052 0.2047 0.098 Uiso 1 1 calc R . .
H22C H 0.4046 0.1938 0.3440 0.098 Uiso 1 1 calc R . .
C1 C 0.0730(6) 0.3294(2) 0.5005(6) 0.0518(11) Uani 1 1 d . . .
C2 C 0.2205(5) 0.3643(2) 0.6263(6) 0.0457(10) Uani 1 1 d . . .
H2A H 0.2583 0.3476 0.7381 0.055 Uiso 1 1 calc R . .
C3 C 0.3624(7) 0.3882(3) 0.4353(7) 0.0642(14) Uani 1 1 d . . .
H3A H 0.3325 0.4277 0.4305 0.077 Uiso 1 1 calc R . .
H3B H 0.2849 0.3701 0.3312 0.077 Uiso 1 1 calc R . .
C4 C 0.5493(7) 0.3810(2) 0.4670(7) 0.0599(12) Uani 1 1 d . . .
H4 H 0.6140 0.4137 0.5311 0.072 Uiso 1 1 calc R . .
C5 C 0.6088(7) 0.3299(3) 0.5799(8) 0.0643(14) Uani 1 1 d . . .
H5A H 0.6044 0.2965 0.5153 0.077 Uiso 1 1 calc R . .
H5B H 0.7239 0.3351 0.6667 0.077 Uiso 1 1 calc R . .
C6 C 0.4892(5) 0.3247(2) 0.6562(6) 0.0458(9) Uani 1 1 d . . .
C7 C 0.1674(7) 0.4235(3) 0.6326(8) 0.0639(13) Uani 1 1 d . . .
H7A H 0.1153 0.4389 0.5195 0.077 Uiso 1 1 calc R . .
H7B H 0.2669 0.4459 0.6995 0.077 Uiso 1 1 calc R . .
C8 C 0.0438(9) 0.4283(3) 0.7068(10) 0.086(2) Uani 1 1 d . . .
H8A H -0.0616 0.4111 0.6320 0.129 Uiso 1 1 calc R . .
H8B H 0.0252 0.4673 0.7215 0.129 Uiso 1 1 calc R . .
H8C H 0.0895 0.4096 0.8138 0.129 Uiso 1 1 calc R . .
C9 C 0.5752(9) 0.3755(3) 0.3098(8) 0.0738(16) Uani 1 1 d . . .
H9A H 0.6919 0.3651 0.3439 0.089 Uiso 1 1 calc R . .
H9B H 0.5046 0.3450 0.2418 0.089 Uiso 1 1 calc R . .
C10 C 0.5367(13) 0.4263(4) 0.2047(11) 0.100(2) Uani 1 1 d . . .
H10A H 0.5975 0.4579 0.2749 0.120 Uiso 1 1 calc R . .
H10B H 0.4167 0.4343 0.1589 0.120 Uiso 1 1 calc R . .
C11 C 0.5822(14) 0.4213(4) 0.0624(10) 0.116(3) Uani 1 1 d . . .
H11A H 0.6995 0.4114 0.1060 0.175 Uiso 1 1 calc R . .
H11B H 0.5624 0.4566 0.0042 0.175 Uiso 1 1 calc R . .
H11C H 0.5140 0.3926 -0.0142 0.175 Uiso 1 1 calc R . .
C21 C 0.2420(6) 0.1388(2) 0.3272(6) 0.0504(10) Uani 1 1 d . . .
C22 C 0.3676(5) 0.1052(2) 0.4769(5) 0.0444(9) Uani 1 1 d . . .
H22A H 0.4796 0.1225 0.5165 0.053 Uiso 1 1 calc R . .
C23 C 0.1733(7) 0.0789(3) 0.6133(7) 0.0642(13) Uani 1 1 d . . .
H23A H 0.1690 0.0396 0.5818 0.077 Uiso 1 1 calc R . .
H23B H 0.0686 0.0971 0.5371 0.077 Uiso 1 1 calc R . .
C24 C 0.2056(8) 0.0849(3) 0.7979(7) 0.0639(13) Uani 1 1 d . . .
H24 H 0.2737 0.0527 0.8614 0.077 Uiso 1 1 calc R . .
C25 C 0.3135(9) 0.1373(3) 0.8582(8) 0.0706(15) Uani 1 1 d . . .
H25A H 0.2445 0.1700 0.8494 0.085 Uiso 1 1 calc R . .
H25B H 0.3983 0.1332 0.9742 0.085 Uiso 1 1 calc R . .
C26 C 0.3949(6) 0.1428(2) 0.7434(6) 0.0504(10) Uani 1 1 d . . .
C27 C 0.3762(8) 0.0450(2) 0.4231(7) 0.0619(13) Uani 1 1 d . . .
H27A H 0.2631 0.0291 0.3706 0.074 Uiso 1 1 calc R . .
H27B H 0.4441 0.0226 0.5219 0.074 Uiso 1 1 calc R . .
C28 C 0.4528(10) 0.0417(3) 0.2992(9) 0.0837(19) Uani 1 1 d . . .
H28A H 0.3808 0.0612 0.1974 0.126 Uiso 1 1 calc R . .
H28B H 0.4628 0.0030 0.2741 0.126 Uiso 1 1 calc R . .
H28C H 0.5627 0.0589 0.3489 0.126 Uiso 1 1 calc R . .
C29 C 0.0503(10) 0.0880(3) 0.8263(10) 0.0846(19) Uani 1 1 d . . .
H29A H 0.0855 0.0974 0.9433 0.102 Uiso 1 1 calc R . .
H29B H -0.0209 0.1184 0.7584 0.102 Uiso 1 1 calc R . .
C30 C -0.0533(13) 0.0355(5) 0.7861(15) 0.129(4) Uani 1 1 d . . .
H30A H 0.0205 0.0035 0.8359 0.155 Uiso 1 1 calc R . .
H30B H -0.1099 0.0302 0.6651 0.155 Uiso 1 1 calc R . .
C31 C -0.1821(16) 0.0380(8) 0.850(2) 0.187(7) Uani 1 1 d . . .
H31A H -0.1284 0.0312 0.9694 0.281 Uiso 1 1 calc R . .
H31B H -0.2671 0.0099 0.7948 0.281 Uiso 1 1 calc R . .
H31C H -0.2338 0.0746 0.8282 0.281 Uiso 1 1 calc R . .
Cl1 Cl 0.16620(14) 0.27922(6) 0.97418(16) 0.0627(3) Uani 1 1 d . . .
Cl2 Cl 0.71797(16) 0.18919(6) 0.42497(14) 0.0608(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg51 O21 2.051(4) . ?
Mg51 O1 2.052(3) . ?
Mg51 O33 2.054(3) . ?
Mg51 O31 2.058(3) . ?
Mg51 O32 2.063(4) . ?
Mg51 O34 2.068(4) . ?
O1 C6 1.232(6) . ?
O2 C1 1.220(6) . ?
O21 C26 1.225(6) . ?
O22 C21 1.214(6) . ?
O31 H31 0.8560 . ?
O31 H31D 0.8432 . ?
O32 H32 0.8361 . ?
O32 H32D 0.8376 . ?
O33 H33 0.8317 . ?
O33 H33C 0.8457 . ?
O34 H34 0.8256 . ?
O34 H34D 0.8250 . ?
N1 C6 1.339(6) . ?
N1 C3 1.462(6) . ?
N1 C2 1.467(5) . ?
N2 C1 1.317(7) . ?
N2 H2B 0.8600 . ?
N2 H2C 0.8600 . ?
N21 C26 1.347(6) . ?
N21 C23 1.457(6) . ?
N21 C22 1.458(5) . ?
N22 C21 1.318(7) . ?
N22 H22B 0.8600 . ?
N22 H22C 0.8600 . ?
C1 C2 1.526(6) . ?
C2 C7 1.491(8) . ?
C2 H2A 0.9800 . ?
C3 C4 1.560(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.512(8) . ?
C4 C9 1.523(7) . ?
C4 H4 0.9800 . ?
C5 C6 1.501(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.519(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.470(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.499(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 C22 1.519(6) . ?
C22 C27 1.522(7) . ?
C22 H22A 0.9800 . ?
C23 C24 1.544(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C29 1.509(9) . ?
C24 C25 1.512(9) . ?
C24 H24 0.9800 . ?
C25 C26 1.500(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 C28 1.537(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.491(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.492(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
_geom_angle_publ_flag
O21 Mg51 O1 86.48(14) . . ?
O21 Mg51 O33 101.10(16) . . ?
O1 Mg51 O33 83.16(14) . . ?
O21 Mg51 O31 83.01(15) . . ?
O1 Mg51 O31 101.47(15) . . ?
O33 Mg51 O31 174.07(14) . . ?
O21 Mg51 O32 165.62(16) . . ?
O1 Mg51 O32 90.94(18) . . ?
O33 Mg51 O32 92.63(16) . . ?
O31 Mg51 O32 83.65(15) . . ?
O21 Mg51 O34 91.25(18) . . ?
O1 Mg51 O34 165.85(16) . . ?
O33 Mg51 O34 83.57(14) . . ?
O31 Mg51 O34 92.10(15) . . ?
O32 Mg51 O34 94.58(19) . . ?
C6 O1 Mg51 140.1(3) . . ?
C26 O21 Mg51 140.2(3) . . ?
Mg51 O31 H31 118.1 . . ?
Mg51 O31 H31D 122.8 . . ?
H31 O31 H31D 109.9 . . ?
Mg51 O32 H32 124.3 . . ?
Mg51 O32 H32D 123.3 . . ?
H32 O32 H32D 111.0 . . ?
Mg51 O33 H33 114.1 . . ?
Mg51 O33 H33C 124.3 . . ?
H33 O33 H33C 120.6 . . ?
Mg51 O34 H34 125.8 . . ?
Mg51 O34 H34D 115.1 . . ?
H34 O34 H34D 114.5 . . ?
C6 N1 C3 112.3(4) . . ?
C6 N1 C2 122.5(4) . . ?
C3 N1 C2 124.7(4) . . ?
C1 N2 H2B 120.0 . . ?
C1 N2 H2C 120.0 . . ?
H2B N2 H2C 120.0 . . ?
C26 N21 C23 112.7(4) . . ?
C26 N21 C22 121.1(4) . . ?
C23 N21 C22 125.6(4) . . ?
C21 N22 H22B 120.0 . . ?
C21 N22 H22C 120.0 . . ?
H22B N22 H22C 120.0 . . ?
O2 C1 N2 123.9(5) . . ?
O2 C1 C2 120.2(5) . . ?
N2 C1 C2 115.9(4) . . ?
N1 C2 C7 112.8(4) . . ?
N1 C2 C1 108.3(4) . . ?
C7 C2 C1 111.1(4) . . ?
N1 C2 H2A 108.2 . . ?
C7 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
N1 C3 C4 103.3(4) . . ?
N1 C3 H3A 111.1 . . ?
C4 C3 H3A 111.1 . . ?
N1 C3 H3B 111.1 . . ?
C4 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 C9 112.9(5) . . ?
C5 C4 C3 103.4(4) . . ?
C9 C4 C3 115.6(5) . . ?
C5 C4 H4 108.2 . . ?
C9 C4 H4 108.2 . . ?
C3 C4 H4 108.2 . . ?
C6 C5 C4 105.2(4) . . ?
C6 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
O1 C6 N1 123.9(4) . . ?
O1 C6 C5 126.2(4) . . ?
N1 C6 C5 109.9(4) . . ?
C2 C7 C8 112.9(5) . . ?
C2 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C2 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C4 115.2(6) . . ?
C10 C9 H9A 108.5 . . ?
C4 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C4 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 113.5(8) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O22 C21 N22 123.5(5) . . ?
O22 C21 C22 119.8(5) . . ?
N22 C21 C22 116.6(4) . . ?
N21 C22 C21 109.8(4) . . ?
N21 C22 C27 111.4(4) . . ?
C21 C22 C27 109.7(4) . . ?
N21 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C27 C22 H22A 108.6 . . ?
N21 C23 C24 102.8(4) . . ?
N21 C23 H23A 111.2 . . ?
C24 C23 H23A 111.2 . . ?
N21 C23 H23B 111.2 . . ?
C24 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
C29 C24 C25 112.3(5) . . ?
C29 C24 C23 116.0(5) . . ?
C25 C24 C23 103.7(4) . . ?
C29 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C23 C24 H24 108.1 . . ?
C26 C25 C24 104.6(5) . . ?
C26 C25 H25A 110.8 . . ?
C24 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
O21 C26 N21 124.1(4) . . ?
O21 C26 C25 126.8(5) . . ?
N21 C26 C25 109.1(5) . . ?
C22 C27 C28 112.0(5) . . ?
C22 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C22 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C24 115.4(7) . . ?
C30 C29 H29A 108.4 . . ?
C24 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C24 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 C31 111.7(9) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 Mg51 O1 C6 -96.2(5) . . . . ?
O33 Mg51 O1 C6 162.2(5) . . . . ?
O31 Mg51 O1 C6 -14.1(5) . . . . ?
O32 Mg51 O1 C6 69.6(5) . . . . ?
O34 Mg51 O1 C6 -177.3(7) . . . . ?
O1 Mg51 O21 C26 -98.9(6) . . . . ?
O33 Mg51 O21 C26 -16.6(6) . . . . ?
O31 Mg51 O21 C26 159.1(5) . . . . ?
O32 Mg51 O21 C26 -178.9(7) . . . . ?
O34 Mg51 O21 C26 67.1(5) . . . . ?
C6 N1 C2 C7 138.9(5) . . . . ?
C3 N1 C2 C7 -50.8(6) . . . . ?
C6 N1 C2 C1 -97.8(5) . . . . ?
C3 N1 C2 C1 72.5(6) . . . . ?
O2 C1 C2 N1 -66.7(6) . . . . ?
N2 C1 C2 N1 115.1(5) . . . . ?
O2 C1 C2 C7 57.6(6) . . . . ?
N2 C1 C2 C7 -120.5(6) . . . . ?
C6 N1 C3 C4 -20.2(6) . . . . ?
C2 N1 C3 C4 168.7(4) . . . . ?
N1 C3 C4 C5 24.2(6) . . . . ?
N1 C3 C4 C9 148.1(5) . . . . ?
C9 C4 C5 C6 -146.0(5) . . . . ?
C3 C4 C5 C6 -20.4(6) . . . . ?
Mg51 O1 C6 N1 -179.6(3) . . . . ?
Mg51 O1 C6 C5 -0.6(8) . . . . ?
C3 N1 C6 O1 -173.6(5) . . . . ?
C2 N1 C6 O1 -2.2(7) . . . . ?
C3 N1 C6 C5 7.4(6) . . . . ?
C2 N1 C6 C5 178.7(4) . . . . ?
C4 C5 C6 O1 -169.8(5) . . . . ?
C4 C5 C6 N1 9.2(6) . . . . ?
N1 C2 C7 C8 -170.6(5) . . . . ?
C1 C2 C7 C8 67.7(6) . . . . ?
C5 C4 C9 C10 -173.7(6) . . . . ?
C3 C4 C9 C10 67.6(8) . . . . ?
C4 C9 C10 C11 173.4(7) . . . . ?
C26 N21 C22 C21 -99.6(5) . . . . ?
C23 N21 C22 C21 70.7(6) . . . . ?
C26 N21 C22 C27 138.6(5) . . . . ?
C23 N21 C22 C27 -51.1(6) . . . . ?
O22 C21 C22 N21 -64.8(6) . . . . ?
N22 C21 C22 N21 114.1(5) . . . . ?
O22 C21 C22 C27 58.0(6) . . . . ?
N22 C21 C22 C27 -123.0(5) . . . . ?
C26 N21 C23 C24 -20.4(6) . . . . ?
C22 N21 C23 C24 168.6(4) . . . . ?
N21 C23 C24 C29 149.8(5) . . . . ?
N21 C23 C24 C25 26.2(6) . . . . ?
C29 C24 C25 C26 -149.4(5) . . . . ?
C23 C24 C25 C26 -23.3(6) . . . . ?
Mg51 O21 C26 N21 -177.8(4) . . . . ?
Mg51 O21 C26 C25 3.4(9) . . . . ?
C23 N21 C26 O21 -173.2(5) . . . . ?
C22 N21 C26 O21 -1.8(7) . . . . ?
C23 N21 C26 C25 5.8(6) . . . . ?
C22 N21 C26 C25 177.2(4) . . . . ?
C24 C25 C26 O21 -169.2(5) . . . . ?
C24 C25 C26 N21 11.8(6) . . . . ?
N21 C22 C27 C28 -171.3(5) . . . . ?
C21 C22 C27 C28 66.8(6) . . . . ?
C25 C24 C29 C30 -174.1(7) . . . . ?
C23 C24 C29 C30 66.8(9) . . . . ?
C24 C29 C30 C31 168.2(10) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        75.07
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.065



_database_code_depnum_ccdc_archive 'CCDC 988340'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_BRV-CaCl2-2H2O

_audit_creation_date             2014-02-13T17:58:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H24 Ca1 Cl2 N2 O4'
_chemical_formula_sum            'C11 H24 Ca Cl2 N2 O4'
_chemical_formula_weight         359.3
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rmad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   5.9825(11)
_cell_length_b                   9.0582(17)
_cell_length_c                   34.096(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1847.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.64
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_number            9758
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             3708
_reflns_number_gt                3318
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0418P)²+0.0668P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3708
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.047

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1968(4) 0.9967(3) 0.16910(7) 0.0339(5) Uani 1 1 d . . .
C2 C -0.0128(5) 0.9913(3) 0.14309(7) 0.0378(5) Uani 1 1 d . . .
H2 H -0.1406 1.0072 0.1606 0.045 Uiso 1 1 calc R . .
C3 C -0.0557(5) 0.8437(3) 0.12202(9) 0.0543(8) Uani 1 1 d . . .
H3A H 0.0681 0.8231 0.1045 0.065 Uiso 1 1 calc R . .
H3B H -0.0621 0.7651 0.1413 0.065 Uiso 1 1 calc R . .
C4 C -0.2733(6) 0.8450(4) 0.09847(11) 0.0804(11) Uani 1 1 d . . .
H4A H -0.3962 0.8669 0.1156 0.121 Uiso 1 1 calc R . .
H4B H -0.2958 0.7501 0.0866 0.121 Uiso 1 1 calc R . .
H4C H -0.2645 0.919 0.0784 0.121 Uiso 1 1 calc R . .
C5 C -0.1567(4) 1.2276(3) 0.11739(8) 0.0384(6) Uani 1 1 d . . .
C6 C -0.0957(5) 1.3403(3) 0.08671(8) 0.0496(7) Uani 1 1 d . . .
H6A H -0.0397 1.4298 0.0989 0.06 Uiso 1 1 calc R . .
H6B H -0.2248 1.365 0.0708 0.06 Uiso 1 1 calc R . .
C7 C 0.0855(5) 1.2678(3) 0.06175(8) 0.0493(7) Uani 1 1 d . . .
H7 H 0.0152 1.2269 0.0382 0.059 Uiso 1 1 calc R . .
C8 C 0.1688(5) 1.1386(3) 0.08726(8) 0.0519(8) Uani 1 1 d . . .
H8A H 0.1911 1.0506 0.0715 0.062 Uiso 1 1 calc R . .
H8B H 0.3083 1.1637 0.1001 0.062 Uiso 1 1 calc R . .
C9 C 0.2702(6) 1.3714(4) 0.04910(9) 0.0638(8) Uani 1 1 d . . .
H9A H 0.384 1.3144 0.0356 0.077 Uiso 1 1 calc R . .
H9B H 0.3383 1.4134 0.0724 0.077 Uiso 1 1 calc R . .
C10 C 0.1973(7) 1.4972(5) 0.02238(11) 0.0861(13) Uani 1 1 d . . .
H10A H 0.0765 1.5511 0.0348 0.103 Uiso 1 1 calc R . .
H10B H 0.1409 1.4565 -0.002 0.103 Uiso 1 1 calc R . .
C11 C 0.3882(10) 1.6035(5) 0.01339(13) 0.1227(19) Uani 1 1 d . . .
H11A H 0.4372 1.6497 0.0372 0.184 Uiso 1 1 calc R . .
H11B H 0.3374 1.6777 -0.0046 0.184 Uiso 1 1 calc R . .
H11C H 0.5103 1.55 0.0019 0.184 Uiso 1 1 calc R . .
Ca1 Ca 0.49346(8) 1.31451(5) 0.195707(14) 0.03397(13) Uani 1 1 d . . .
Cl2 Cl 0.25038(11) 1.33902(7) 0.264459(18) 0.04117(16) Uani 1 1 d . . .
Cl3 Cl 0.22938(13) 1.51621(7) 0.16040(2) 0.0565(2) Uani 1 1 d . . .
N1 N 0.2899(5) 0.8710(3) 0.17945(8) 0.0488(6) Uani 1 1 d . . .
N2 N -0.0098(4) 1.1161(2) 0.11606(6) 0.0390(5) Uani 1 1 d . . .
O1 O 0.2689(4) 1.11763(19) 0.18003(5) 0.0498(5) Uani 1 1 d . . .
O2 O 0.6838(3) 1.2358(2) 0.14046(6) 0.0526(5) Uani 1 1 d . . .
OW1 O 0.7614(5) 1.5013(3) 0.20558(10) 0.0699(8) Uani 1 1 d . . .
OW2 O 0.7710(4) 1.1902(2) 0.23282(7) 0.0534(5) Uani 1 1 d . . .
H4O H 0.776(6) 1.107(4) 0.2379(9) 0.059(10) Uiso 1 1 d . . .
H1O H 0.734(6) 1.569(4) 0.2128(10) 0.062(12) Uiso 1 1 d . . .
H2O H -0.127(9) 1.499(7) 0.1935(17) 0.16(3) Uiso 1 1 d . . .
H5 H 0.874(6) 1.233(4) 0.2401(9) 0.057(11) Uiso 1 1 d . . .
H2N H 0.250(5) 0.786(3) 0.1743(8) 0.049(8) Uiso 1 1 d . . .
H1N H 0.391(7) 0.870(4) 0.1947(11) 0.081(13) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.235(3) . ?
C1 N1 1.316(3) . ?
C1 C2 1.537(3) . ?
C2 N2 1.458(3) . ?
C2 C3 1.540(4) . ?
C2 H2 0.98 . ?
C3 C4 1.530(4) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 O2 1.239(3) 1_455 ?
C5 N2 1.340(3) . ?
C5 C6 1.507(4) . ?
C6 C7 1.527(4) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 C9 1.512(4) . ?
C7 C8 1.540(4) . ?
C7 H7 0.98 . ?
C8 N2 1.465(3) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 C10 1.522(5) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.525(6) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
Ca1 O1 2.2958(18) . ?
Ca1 O2 2.314(2) . ?
Ca1 OW1 2.355(2) . ?
Ca1 OW2 2.372(2) . ?
Ca1 Cl3 2.6988(9) . ?
Ca1 Cl2 2.7675(9) . ?
Ca1 H1O 2.78(4) . ?
N1 H2N 0.83(3) . ?
N1 H1N 0.80(4) . ?
O2 C5 1.239(3) 1_655 ?
OW1 H1O 0.68(3) . ?
OW2 H4O 0.77(3) . ?
OW2 H5 0.77(3) . ?

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
_geom_angle_publ_flag
O1 C1 N1 122.6(2) . . ?
O1 C1 C2 119.2(2) . . ?
N1 C1 C2 118.2(2) . . ?
N2 C2 C1 109.3(2) . . ?
N2 C2 C3 112.3(2) . . ?
C1 C2 C3 115.6(2) . . ?
N2 C2 H2 106.3 . . ?
C1 C2 H2 106.3 . . ?
C3 C2 H2 106.3 . . ?
C4 C3 C2 112.3(3) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 N2 124.9(2) 1_455 . ?
O2 C5 C6 125.9(3) 1_455 . ?
N2 C5 C6 109.2(2) . . ?
C5 C6 C7 105.5(2) . . ?
C5 C6 H6A 110.6 . . ?
C7 C6 H6A 110.6 . . ?
C5 C6 H6B 110.6 . . ?
C7 C6 H6B 110.6 . . ?
H6A C6 H6B 108.8 . . ?
C9 C7 C6 114.2(3) . . ?
C9 C7 C8 113.3(2) . . ?
C6 C7 C8 104.0(2) . . ?
C9 C7 H7 108.3 . . ?
C6 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
N2 C8 C7 104.4(2) . . ?
N2 C8 H8A 110.9 . . ?
C7 C8 H8A 110.9 . . ?
N2 C8 H8B 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C7 C9 C10 115.2(3) . . ?
C7 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C7 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 112.2(3) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 Ca1 O2 81.90(7) . . ?
O1 Ca1 OW1 171.77(10) . . ?
O2 Ca1 OW1 90.16(10) . . ?
O1 Ca1 OW2 99.51(8) . . ?
O2 Ca1 OW2 86.77(8) . . ?
OW1 Ca1 OW2 77.77(9) . . ?
O1 Ca1 Cl3 94.56(6) . . ?
O2 Ca1 Cl3 97.67(6) . . ?
OW1 Ca1 Cl3 88.61(7) . . ?
OW2 Ca1 Cl3 165.72(6) . . ?
O1 Ca1 Cl2 87.25(5) . . ?
O2 Ca1 Cl2 166.64(6) . . ?
OW1 Ca1 Cl2 100.31(9) . . ?
OW2 Ca1 Cl2 87.37(6) . . ?
Cl3 Ca1 Cl2 90.91(3) . . ?
O1 Ca1 H1O 174.9(8) . . ?
O2 Ca1 H1O 99.9(7) . . ?
OW1 Ca1 H1O 12.0(8) . . ?
OW2 Ca1 H1O 85.4(8) . . ?
Cl3 Ca1 H1O 80.5(7) . . ?
Cl2 Ca1 H1O 91.5(7) . . ?
C1 N1 H2N 129(2) . . ?
C1 N1 H1N 120(3) . . ?
H2N N1 H1N 111(3) . . ?
C5 N2 C2 123.7(2) . . ?
C5 N2 C8 113.3(2) . . ?
C2 N2 C8 122.7(2) . . ?
C1 O1 Ca1 164.52(19) . . ?
C5 O2 Ca1 156.14(19) 1_655 . ?
Ca1 OW1 H1O 122(3) . . ?
Ca1 OW2 H4O 127(3) . . ?
Ca1 OW2 H5 120(3) . . ?
H4O OW2 H5 113(4) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 N2 36.6(3) . . . . ?
N1 C1 C2 N2 -144.7(2) . . . . ?
O1 C1 C2 C3 164.5(2) . . . . ?
N1 C1 C2 C3 -16.8(3) . . . . ?
N2 C2 C3 C4 -56.6(3) . . . . ?
C1 C2 C3 C4 177.1(2) . . . . ?
O2 C5 C6 C7 -170.6(3) 1_455 . . . ?
N2 C5 C6 C7 9.7(3) . . . . ?
C5 C6 C7 C9 -141.3(2) . . . . ?
C5 C6 C7 C8 -17.2(3) . . . . ?
C9 C7 C8 N2 143.1(3) . . . . ?
C6 C7 C8 N2 18.5(3) . . . . ?
C6 C7 C9 C10 -63.6(4) . . . . ?
C8 C7 C9 C10 177.5(3) . . . . ?
C7 C9 C10 C11 175.7(3) . . . . ?
O2 C5 N2 C2 -2.8(4) 1_455 . . . ?
C6 C5 N2 C2 176.9(2) . . . . ?
O2 C5 N2 C8 -177.0(3) 1_455 . . . ?
C6 C5 N2 C8 2.7(3) . . . . ?
C1 C2 N2 C5 -113.2(3) . . . . ?
C3 C2 N2 C5 117.1(3) . . . . ?
C1 C2 N2 C8 60.5(3) . . . . ?
C3 C2 N2 C8 -69.2(3) . . . . ?
C7 C8 N2 C5 -13.8(3) . . . . ?
C7 C8 N2 C2 172.0(2) . . . . ?
N1 C1 O1 Ca1 45.6(8) . . . . ?
C2 C1 O1 Ca1 -135.7(6) . . . . ?
O2 Ca1 O1 C1 36.9(6) . . . . ?
OW1 Ca1 O1 C1 21.6(10) . . . . ?
OW2 Ca1 O1 C1 -48.4(6) . . . . ?
Cl3 Ca1 O1 C1 134.0(6) . . . . ?
Cl2 Ca1 O1 C1 -135.3(6) . . . . ?
O1 Ca1 O2 C5 -164.0(5) . . . 1_655 ?
OW1 Ca1 O2 C5 13.9(5) . . . 1_655 ?
OW2 Ca1 O2 C5 -63.9(5) . . . 1_655 ?
Cl3 Ca1 O2 C5 102.5(5) . . . 1_655 ?
Cl2 Ca1 O2 C5 -128.0(4) . . . 1_655 ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 988341'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_SEL2-MgCl2-4H2O

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H36 F4 Mg N4 O8, 2(Cl)'
_chemical_formula_sum            'C20 H36 Cl2 F4 Mg N4 O8'
_chemical_formula_weight         631.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P3221
_symmetry_Int_Tables_number      154
_symmetry_space_group_name_Hall  'P 32 2"'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'-x, -x+y, -z+2/3'
'x-y, -y, -z+1/3'

_cell_length_a                   8.850(2)
_cell_length_b                   8.850(2)
_cell_length_c                   34.827(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2362.3(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22
_cell_measurement_theta_min      17.2
_cell_measurement_theta_max      31.1

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             990
_exptl_absorpt_coefficient_mu    2.670
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.4820
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_process_details   '(Alcock, 1970)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          ?
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  nonius
_diffrn_measurement_method       θ/q2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        9
_diffrn_reflns_number            3587
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         3.81
_diffrn_reflns_theta_max         74.72
_reflns_number_total             3223
_reflns_number_gt                2367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       NoniusCAD4/MACH3(2000)
_computing_cell_refinement       NoniusCAD4/MACH3(2000)
_computing_data_reduction        'Platon2001 (Spek, 2001)'
_computing_structure_solution    'SIR97(Altomare, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0776P)²+0.3405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration rm
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_number_reflns         3223
_refine_ls_number_parameters     194
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg -0.16582(16) -0.16582(16) 0.0000 0.0420(4) Uani 1 2 d SU . .
F1 F 0.4375(5) -0.2105(5) 0.14887(9) 0.1022(10) Uani 1 1 d U . .
F2 F 0.6823(5) -0.0978(5) 0.12018(12) 0.1171(12) Uani 1 1 d U . .
O1 O 0.0010(4) 0.0048(4) 0.04057(8) 0.0586(7) Uani 1 1 d U . .
O3 O -0.2954(5) -0.3520(4) 0.04178(11) 0.0830(11) Uani 1 1 d U . .
H3C H -0.304(8) -0.453(8) 0.0432(17) 0.104(19) Uiso 1 1 d D . .
H3D H -0.384(10) -0.367(9) 0.053(2) 0.13(2) Uiso 1 1 d D . .
O4 O -0.0488(4) -0.3109(4) -0.01136(9) 0.0559(7) Uani 1 1 d U . .
H4B H 0.061(6) -0.273(5) -0.0195(12) 0.065(12) Uiso 1 1 d D . .
H4A H -0.081(5) -0.406(6) -0.0027(11) 0.057(13) Uiso 1 1 d D . .
N2 N 0.1991(6) 0.4869(6) 0.04318(13) 0.0895(13) Uani 1 1 d U . .
H2A H 0.2679 0.5783 0.0301 0.107 Uiso 1 1 calc R . .
H2B H 0.0910 0.4253 0.0368 0.107 Uiso 1 1 calc R . .
N1 N 0.1802(4) 0.1465(4) 0.09063(8) 0.0503(7) Uani 1 1 d U . .
O2 O 0.4112(4) 0.5217(4) 0.08386(9) 0.0691(8) Uani 1 1 d U . .
C1 C 0.2591(5) 0.4413(5) 0.07286(12) 0.0555(9) Uani 1 1 d U . .
C2 C 0.1264(5) 0.2784(5) 0.09401(11) 0.0500(8) Uani 1 1 d U . .
H2 H 0.0127 0.2336 0.0815 0.060 Uiso 1 1 calc R . .
C3 C 0.3323(6) 0.1560(6) 0.11036(14) 0.0696(12) Uani 1 1 d U . .
H3A H 0.3294 0.1759 0.1377 0.084 Uiso 1 1 calc R . .
H3B H 0.4408 0.2480 0.0997 0.084 Uiso 1 1 calc R . .
C4 C 0.3106(6) -0.0247(5) 0.10254(12) 0.0607(10) Uani 1 1 d U . .
H4 H 0.2421 -0.1043 0.1233 0.073 Uiso 1 1 calc R . .
C5 C 0.2044(7) -0.0825(6) 0.06547(13) 0.0685(11) Uani 1 1 d U . .
H5A H 0.2800 -0.0584 0.0434 0.082 Uiso 1 1 calc R . .
H5B H 0.1202 -0.2064 0.0661 0.082 Uiso 1 1 calc R . .
C6 C 0.1137(5) 0.0222(5) 0.06362(10) 0.0505(8) Uani 1 1 d U . .
C7 C 0.1091(6) 0.3184(5) 0.13577(12) 0.0676(11) Uani 1 1 d U . .
H7A H 0.2235 0.3754 0.1477 0.081 Uiso 1 1 calc R . .
H7B H 0.0366 0.2099 0.1494 0.081 Uiso 1 1 calc R . .
C8 C 0.0284(7) 0.4366(8) 0.13936(18) 0.0937(16) Uani 1 1 d U . .
H8A H 0.1023 0.5459 0.1268 0.141 Uiso 1 1 calc R . .
H8B H 0.0171 0.4570 0.1660 0.141 Uiso 1 1 calc R . .
H8C H -0.0847 0.3807 0.1275 0.141 Uiso 1 1 calc R . .
C9 C 0.4840(6) -0.0157(6) 0.10014(13) 0.0692(11) Uani 1 1 d U . .
H9 H 0.5634 0.0586 0.0820 0.083 Uiso 1 1 calc R . .
C10 C 0.5303(7) -0.1044(7) 0.12163(16) 0.0753(12) Uani 1 1 d U . .
Cl1 Cl -0.22261(14) -0.66776(13) 0.03045(3) 0.0653(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O4 2.051(2) 4 ?
Mg1 O4 2.051(2) . ?
Mg1 O1 2.056(3) 4 ?
Mg1 O1 2.056(3) . ?
Mg1 O3 2.063(3) 4 ?
Mg1 O3 2.063(3) . ?
F1 C10 1.298(7) . ?
F2 C10 1.318(6) . ?
O1 C6 1.228(4) . ?
O3 H3C 0.86(6) . ?
O3 H3D 0.83(7) . ?
O4 H4B 0.90(4) . ?
O4 H4A 0.81(4) . ?
N2 C1 1.315(6) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N1 C6 1.340(5) . ?
N1 C2 1.469(5) . ?
N1 C3 1.475(5) . ?
O2 C1 1.227(5) . ?
C1 C2 1.519(5) . ?
C2 C7 1.522(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.537(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.499(6) . ?
C4 C5 1.527(6) . ?
C4 H4 0.9800 . ?
C5 C6 1.500(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.539(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.291(6) . ?
C9 H9 0.9300 . ?

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
_geom_angle_publ_flag
O4 Mg1 O4 173.08(19) 4 . ?
O4 Mg1 O1 100.96(12) 4 4 ?
O4 Mg1 O1 84.13(12) . 4 ?
O4 Mg1 O1 84.13(12) 4 . ?
O4 Mg1 O1 100.95(12) . . ?
O1 Mg1 O1 86.85(17) 4 . ?
O4 Mg1 O3 83.66(14) 4 4 ?
O4 Mg1 O3 91.64(13) . 4 ?
O1 Mg1 O3 90.58(14) 4 4 ?
O1 Mg1 O3 166.80(12) . 4 ?
O4 Mg1 O3 91.64(13) 4 . ?
O4 Mg1 O3 83.66(14) . . ?
O1 Mg1 O3 166.80(12) 4 . ?
O1 Mg1 O3 90.58(14) . . ?
O3 Mg1 O3 94.7(3) 4 . ?
C6 O1 Mg1 141.4(3) . . ?
Mg1 O3 H3C 126(4) . . ?
Mg1 O3 H3D 125(4) . . ?
H3C O3 H3D 103(5) . . ?
Mg1 O4 H4B 128(3) . . ?
Mg1 O4 H4A 124(3) . . ?
H4B O4 H4A 105(3) . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C6 N1 C2 121.7(3) . . ?
C6 N1 C3 112.8(3) . . ?
C2 N1 C3 124.5(3) . . ?
O2 C1 N2 124.2(4) . . ?
O2 C1 C2 120.2(4) . . ?
N2 C1 C2 115.7(4) . . ?
N1 C2 C1 108.1(3) . . ?
N1 C2 C7 111.8(3) . . ?
C1 C2 C7 111.3(3) . . ?
N1 C2 H2 108.5 . . ?
C1 C2 H2 108.5 . . ?
C7 C2 H2 108.5 . . ?
N1 C3 C4 102.9(3) . . ?
N1 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
N1 C3 H3B 111.2 . . ?
C4 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C9 C4 C5 114.4(4) . . ?
C9 C4 C3 111.3(4) . . ?
C5 C4 C3 103.5(3) . . ?
C9 C4 H4 109.1 . . ?
C5 C4 H4 109.1 . . ?
C3 C4 H4 109.1 . . ?
C6 C5 C4 105.0(3) . . ?
C6 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
O1 C6 N1 123.9(3) . . ?
O1 C6 C5 127.0(3) . . ?
N1 C6 C5 109.0(3) . . ?
C2 C7 C8 111.7(4) . . ?
C2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C4 124.3(5) . . ?
C10 C9 H9 117.8 . . ?
C4 C9 H9 117.8 . . ?
C9 C10 F1 125.8(5) . . ?
C9 C10 F2 125.3(6) . . ?
F1 C10 F2 108.9(4) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Mg1 O1 C6 155.3(4) 4 . . . ?
O4 Mg1 O1 C6 -19.9(5) . . . . ?
O1 Mg1 O1 C6 -103.3(5) 4 . . . ?
O3 Mg1 O1 C6 177.7(6) 4 . . . ?
O3 Mg1 O1 C6 63.7(4) . . . . ?
C6 N1 C2 C1 -96.4(4) . . . . ?
C3 N1 C2 C1 71.0(5) . . . . ?
C6 N1 C2 C7 140.9(4) . . . . ?
C3 N1 C2 C7 -51.7(5) . . . . ?
O2 C1 C2 N1 -63.4(5) . . . . ?
N2 C1 C2 N1 116.9(4) . . . . ?
O2 C1 C2 C7 59.7(5) . . . . ?
N2 C1 C2 C7 -120.0(4) . . . . ?
C6 N1 C3 C4 -20.8(5) . . . . ?
C2 N1 C3 C4 170.9(4) . . . . ?
N1 C3 C4 C9 148.8(4) . . . . ?
N1 C3 C4 C5 25.4(5) . . . . ?
C9 C4 C5 C6 -143.6(4) . . . . ?
C3 C4 C5 C6 -22.3(5) . . . . ?
Mg1 O1 C6 N1 -169.4(3) . . . . ?
Mg1 O1 C6 C5 13.5(7) . . . . ?
C2 N1 C6 O1 -2.1(6) . . . . ?
C3 N1 C6 O1 -170.8(4) . . . . ?
C2 N1 C6 C5 175.4(3) . . . . ?
C3 N1 C6 C5 6.7(5) . . . . ?
C4 C5 C6 O1 -172.0(4) . . . . ?
C4 C5 C6 N1 10.5(5) . . . . ?
N1 C2 C7 C8 -172.0(3) . . . . ?
C1 C2 C7 C8 67.0(5) . . . . ?
C5 C4 C9 C10 -120.6(5) . . . . ?
C3 C4 C9 C10 122.5(5) . . . . ?
C4 C9 C10 F1 -1.7(8) . . . . ?
C4 C9 C10 F2 -179.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        74.72
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.041


_database_code_depnum_ccdc_archive 'CCDC 988342'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_SEL-CaCl2-2H2O

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            co-crystals
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H18 Ca Cl2 F2 N2 O4'
_chemical_formula_sum            'C10 H18 Ca Cl2 F2 N2 O4'
_chemical_formula_weight         379.24

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'
F F 0.0171 0.0103 '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'
Ca Ca 0.2262 0.3064 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.9482(8)
_cell_length_b                   9.0116(8)
_cell_length_c                   17.114(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.350(12)
_cell_angle_gamma                90.00
_cell_volume                     905.18(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3193
_cell_measurement_theta_min      3.2997
_cell_measurement_theta_max      28.9784

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11705
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.2997
_diffrn_reflns_theta_max         28.9784
_reflns_number_total             4223
_reflns_number_gt                3369
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0811P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         4223
_refine_ls_number_parameters     193
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.1704
_refine_ls_wR_factor_gt          0.1603
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.2292(9) 0.8988(6) 0.8359(3) 0.0315(11) Uani 1 1 d . . .
C9 C 0.5412(11) 0.6648(6) 0.7352(3) 0.0389(13) Uani 1 1 d . . .
C10 C 0.4106(10) 0.9034(6) 0.7819(3) 0.0342(12) Uani 1 1 d . . .
H10 H 0.5576 0.8928 0.8168 0.041 Uiso 1 1 calc R . .
C11 C 0.4262(12) 1.0473(7) 0.7351(4) 0.0550(17) Uani 1 1 d . . .
H11A H 0.2811 1.0653 0.7014 0.066 Uiso 1 1 calc R . .
H11B H 0.4556 1.1297 0.7718 0.066 Uiso 1 1 calc R . .
C12 C 0.1774(11) 0.7441(7) 0.6761(3) 0.0482(16) Uani 1 1 d . . .
H12A H 0.1300 0.8306 0.6439 0.058 Uiso 1 1 calc R . .
H12B H 0.0555 0.7157 0.7045 0.058 Uiso 1 1 calc R . .
C13 C 0.4514(11) 0.5449(7) 0.6741(4) 0.0527(16) Uani 1 1 d . . .
H13A H 0.5647 0.5206 0.6412 0.063 Uiso 1 1 calc R . .
H13B H 0.4114 0.4553 0.7001 0.063 Uiso 1 1 calc R . .
C14 C 0.2408(12) 0.6146(7) 0.6247(3) 0.0554(18) Uani 1 1 d . . .
H14 H 0.2825 0.6548 0.5758 0.066 Uiso 1 1 calc R . .
C15 C 0.6140(15) 1.0410(10) 0.6839(5) 0.086(3) Uani 1 1 d . . .
H15A H 0.7584 1.0251 0.7170 0.129 Uiso 1 1 calc R . .
H15B H 0.6178 1.1329 0.6558 0.129 Uiso 1 1 calc R . .
H15C H 0.5839 0.9609 0.6466 0.129 Uiso 1 1 calc R . .
C18 C -0.066(2) 0.4878(15) 0.5370(6) 0.125(5) Uani 1 1 d . . .
C21 C 0.0515(14) 0.5060(10) 0.6040(5) 0.080(3) Uani 1 1 d . . .
H21 H 0.0171 0.4461 0.6447 0.096 Uiso 1 1 calc R . .
N1 N 0.3872(8) 0.7735(5) 0.7308(2) 0.0334(10) Uani 1 1 d . . .
N2 N 0.1408(9) 1.0248(5) 0.8550(3) 0.0456(13) Uani 1 1 d . . .
H2A H 0.0394 1.0249 0.8855 0.055 Uiso 1 1 calc R . .
H2B H 0.1844 1.1071 0.8369 0.055 Uiso 1 1 calc R . .
F1 F -0.0299(16) 0.5498(15) 0.4709(4) 0.218(5) Uani 1 1 d . . .
F2 F -0.2401(15) 0.3946(12) 0.5166(5) 0.189(4) Uani 1 1 d . . .
Cl1 Cl 0.2653(2) 0.55607(13) 1.03085(7) 0.0383(3) Uani 1 1 d . . .
Cl2 Cl 0.1873(3) 0.38025(15) 0.82026(10) 0.0552(4) Uani 1 1 d . . .
Ca1 Ca -0.04150(17) 0.58257(9) 0.89264(6) 0.0310(3) Uani 1 1 d . . .
O1 O 0.7187(7) 0.6595(5) 0.7803(2) 0.0507(11) Uani 1 1 d . . .
O2 O 0.1706(8) 0.7795(4) 0.8607(2) 0.0465(11) Uani 1 1 d . . .
O1W O -0.2877(8) 0.7059(4) 0.9665(3) 0.0511(12) Uani 1 1 d . . .
H1C H -0.2701 0.6703 1.0136 0.061 Uiso 1 1 d R . .
H1D H -0.2569 0.7990 0.9690 0.061 Uiso 1 1 d R . .
O2W O -0.3048(8) 0.3947(5) 0.9096(3) 0.0632(13) Uani 1 1 d . . .
H1B H -0.2326 0.3175 0.9282 0.095 Uiso 1 1 d R . .
H1A H -0.3901 0.4245 0.9419 0.095 Uiso 1 1 d R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8 O2 1.227(6) . ?
C8 N2 1.315(7) . ?
C8 C10 1.530(7) . ?
C9 O1 1.203(7) . ?
C9 N1 1.335(7) . ?
C9 C13 1.538(8) . ?
C10 N1 1.454(6) . ?
C10 C11 1.536(8) . ?
C11 C15 1.529(9) . ?
C12 N1 1.458(8) . ?
C12 C14 1.545(8) . ?
C13 C14 1.528(9) . ?
C14 C21 1.490(10) . ?
C18 C21 1.252(12) . ?
C18 F1 1.310(14) . ?
C18 F2 1.336(13) . ?
Cl1 Ca1 2.7530(16) . ?
Cl2 Ca1 2.6941(17) . ?
Ca1 O2 2.294(4) . ?
Ca1 O1 2.306(4) 1_455 ?
Ca1 O2W 2.356(4) . ?
Ca1 O1W 2.362(4) . ?
O1 Ca1 2.306(4) 1_655 ?

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
_geom_angle_publ_flag
O2 C8 N2 121.5(5) . . ?
O2 C8 C10 120.0(5) . . ?
N2 C8 C10 118.4(4) . . ?
O1 C9 N1 126.0(5) . . ?
O1 C9 C13 125.4(5) . . ?
N1 C9 C13 108.5(5) . . ?
N1 C10 C8 109.5(4) . . ?
N1 C10 C11 111.9(4) . . ?
C8 C10 C11 116.5(5) . . ?
C15 C11 C10 112.3(5) . . ?
N1 C12 C14 103.9(5) . . ?
C14 C13 C9 104.5(5) . . ?
C21 C14 C13 112.4(6) . . ?
C21 C14 C12 112.7(6) . . ?
C13 C14 C12 104.4(5) . . ?
C21 C18 F1 126.2(11) . . ?
C21 C18 F2 127.9(13) . . ?
F1 C18 F2 105.7(9) . . ?
C18 C21 C14 126.2(10) . . ?
C9 N1 C10 124.0(5) . . ?
C9 N1 C12 114.2(4) . . ?
C10 N1 C12 121.4(4) . . ?
O2 Ca1 O1 81.87(17) . 1_455 ?
O2 Ca1 O2W 170.92(17) . . ?
O1 Ca1 O2W 89.16(17) 1_455 . ?
O2 Ca1 O1W 100.14(15) . . ?
O1 Ca1 O1W 87.20(16) 1_455 . ?
O2W Ca1 O1W 77.85(16) . . ?
O2 Ca1 Cl2 94.35(12) . . ?
O1 Ca1 Cl2 96.34(12) 1_455 . ?
O2W Ca1 Cl2 88.06(12) . . ?
O1W Ca1 Cl2 165.44(12) . . ?
O2 Ca1 Cl1 87.61(12) . . ?
O1 Ca1 Cl1 167.42(13) 1_455 . ?
O2W Ca1 Cl1 101.11(13) . . ?
O1W Ca1 Cl1 87.88(12) . . ?
Cl2 Ca1 Cl1 91.29(5) . . ?
C9 O1 Ca1 154.9(4) . 1_655 ?
C8 O2 Ca1 163.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.9798
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_full 0.9980
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 988343'
