#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:50:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179992 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/86/7028642.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_7028642
loop_
_publ_author_name
'Zhao, Yi'
'Liang, Li-Li'
'Chen, Kai'
'Ji, Ning-Ning'
'Cheng, Xiao-Jie'
'Xiao, Xin'
'Zhang, Yun-Qian'
'Xue, Sai-Feng'
'Zhu, Qian-Jiang'
'Dong, Nan'
'Tao, Zhu'
_publ_section_title
;
 [CdCl4]2- anion-induced coordination of alkaline earth metal ions to
 cucurbit[7]uril, corresponding supramolecular self-assemblies and
 potential application.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              929
_journal_page_last               932
_journal_paper_doi               10.1039/c3dt52213j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C42 H48 Mg N28 O17, 2(Cd Cl4), 2(H3 O), 17(H2 O)'
_chemical_formula_sum            'C42 H88 Cd2 Cl8 Mg N28 O36'
_chemical_formula_weight         2094.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.248(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7744(15)
_cell_length_b                   17.5872(16)
_cell_length_c                   28.665(3)
_cell_measurement_temperature    223(2)
_cell_volume                     8433.4(14)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            73997
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.8131
_exptl_absorpt_correction_T_min  0.7637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         16328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0487
_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)+(0.0883P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                11279
_reflns_number_total             16328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52213j.txt
_cod_data_source_block           complex1
_cod_original_cell_volume        8433.3(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7028642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O1W O 0.24901(16) -0.05731(15) 0.31514(10) 0.0507(7) Uani 1 1 d .
O2W O 0.4158(2) -0.03423(15) 0.36461(9) 0.0581(8) Uani 1 1 d .
O3W O 0.32308(18) -0.13545(17) 0.24353(10) 0.0626(8) Uani 1 1 d .
Mg1 Mg 0.36818(7) -0.08029(6) 0.30331(4) 0.0375(3) Uani 1 1 d .
Cl1 Cl 0.35716(6) 0.71631(6) 0.45796(3) 0.0454(2) Uani 1 1 d .
Cl2 Cl 0.10539(6) 0.69669(7) 0.45039(4) 0.0579(3) Uani 1 1 d .
Cl3 Cl 0.24714(7) 0.60033(7) 0.55351(4) 0.0577(3) Uani 1 1 d .
Cl4 Cl 0.22315(9) 0.82534(8) 0.54296(5) 0.0827(4) Uani 1 1 d .
Cl5 Cl -0.12172(6) 0.55756(6) 0.37415(4) 0.0594(3) Uani 1 1 d .
Cl6 Cl -0.36012(6) 0.58809(6) 0.37446(3) 0.0496(2) Uani 1 1 d .
Cl7 Cl -0.27808(6) 0.40739(7) 0.30479(4) 0.0619(3) Uani 1 1 d .
Cl8 Cl -0.24671(10) 0.61602(10) 0.25764(7) 0.1097(6) Uani 1 1 d .
Cd1 Cd 0.231912(17) 0.705429(18) 0.498405(10) 0.04781(10) Uani 1 1 d .
Cd2 Cd -0.251851(17) 0.539022(18) 0.330031(12) 0.05269(11) Uani 1 1 d .
C1 C 0.39051(19) 0.06960(17) 0.24457(11) 0.0273(7) Uani 1 1 d .
C2 C 0.37487(19) 0.13581(18) 0.17434(11) 0.0282(7) Uani 1 1 d .
H2 H 0.3774 0.1100 0.1438 0.034 Uiso 1 1 calc R
C3 C 0.4585(2) 0.15183(19) 0.19796(12) 0.0328(7) Uani 1 1 d .
H3 H 0.5011 0.1351 0.1781 0.039 Uiso 1 1 calc R
C4 C 0.3896(2) 0.26591(19) 0.18552(11) 0.0301(7) Uani 1 1 d .
C5 C 0.5299(2) 0.09813(18) 0.27265(12) 0.0345(8) Uani 1 1 d .
H5A H 0.5247 0.0504 0.2898 0.041 Uiso 1 1 calc R
H5B H 0.5770 0.0937 0.2546 0.041 Uiso 1 1 calc R
C6 C 0.5308(2) 0.2762(2) 0.21805(13) 0.0409(9) Uani 1 1 d .
H6A H 0.5768 0.2516 0.2052 0.049 Uiso 1 1 calc R
H6B H 0.5258 0.3273 0.2046 0.049 Uiso 1 1 calc R
C7 C 0.5304(2) 0.1500(2) 0.35257(13) 0.0379(8) Uani 1 1 d .
C8 C 0.5876(2) 0.22732(19) 0.29695(12) 0.0342(8) Uani 1 1 d .
H8 H 0.6406 0.2149 0.2858 0.041 Uiso 1 1 calc R
C9 C 0.5954(2) 0.26629(19) 0.34593(12) 0.0349(8) Uani 1 1 d .
H9 H 0.6519 0.2774 0.3562 0.042 Uiso 1 1 calc R
C10 C 0.5253(2) 0.3462(2) 0.29211(13) 0.0377(8) Uani 1 1 d .
C11 C 0.5661(2) 0.2168(2) 0.42601(13) 0.0427(9) Uani 1 1 d .
H11A H 0.6202 0.2328 0.4370 0.051 Uiso 1 1 calc R
H11B H 0.5572 0.1661 0.4388 0.051 Uiso 1 1 calc R
C12 C 0.5566(2) 0.39887(19) 0.37077(14) 0.0409(9) Uani 1 1 d .
H12A H 0.6121 0.4017 0.3840 0.049 Uiso 1 1 calc R
H12B H 0.5448 0.4461 0.3534 0.049 Uiso 1 1 calc R
C13 C 0.4450(3) 0.2469(2) 0.46636(14) 0.0440(9) Uani 1 1 d .
C14 C 0.5256(2) 0.34907(19) 0.44992(13) 0.0409(9) Uani 1 1 d .
H14 H 0.5810 0.3587 0.4628 0.049 Uiso 1 1 calc R
C15 C 0.4628(2) 0.37490(19) 0.48400(13) 0.0400(9) Uani 1 1 d .
H15 H 0.4881 0.3884 0.5152 0.048 Uiso 1 1 calc R
C16 C 0.4482(2) 0.44783(19) 0.41560(14) 0.0404(9) Uani 1 1 d .
C17 C 0.3534(3) 0.2990(2) 0.52087(15) 0.0502(10) Uani 1 1 d .
H17A H 0.3743 0.3230 0.5501 0.060 Uiso 1 1 calc R
H17B H 0.3469 0.2446 0.5270 0.060 Uiso 1 1 calc R
C18 C 0.3667(2) 0.4886(2) 0.47956(13) 0.0393(9) Uani 1 1 d .
H18A H 0.3826 0.4979 0.5126 0.047 Uiso 1 1 calc R
H18B H 0.3664 0.5376 0.4634 0.047 Uiso 1 1 calc R
C19 C 0.2098(3) 0.2879(2) 0.49564(15) 0.0505(10) Uani 1 1 d .
C20 C 0.2578(2) 0.4111(2) 0.51181(13) 0.0420(9) Uani 1 1 d .
H20 H 0.2741 0.4300 0.5436 0.050 Uiso 1 1 calc R
C21 C 0.1658(2) 0.4132(2) 0.50126(12) 0.0386(8) Uani 1 1 d .
H21 H 0.1384 0.4319 0.5285 0.046 Uiso 1 1 calc R
C22 C 0.2272(2) 0.49428(19) 0.44948(12) 0.0317(7) Uani 1 1 d .
C23 C 0.0636(3) 0.3070(2) 0.49249(15) 0.0521(10) Uani 1 1 d .
H23A H 0.0374 0.3358 0.5163 0.062 Uiso 1 1 calc R
H23B H 0.0657 0.2536 0.5022 0.062 Uiso 1 1 calc R
C24 C 0.0801(2) 0.49253(19) 0.44230(12) 0.0358(8) Uani 1 1 d .
H24A H 0.0893 0.5373 0.4230 0.043 Uiso 1 1 calc R
H24B H 0.0482 0.5089 0.4678 0.043 Uiso 1 1 calc R
C25 C -0.0173(3) 0.2517(2) 0.42590(14) 0.0466(10) Uani 1 1 d .
C26 C -0.0199(2) 0.3835(2) 0.43087(13) 0.0373(8) Uani 1 1 d .
H26 H -0.0531 0.4067 0.4542 0.045 Uiso 1 1 calc R
C27 C -0.0709(2) 0.35905(19) 0.38713(12) 0.0346(8) Uani 1 1 d .
H27 H -0.1259 0.3797 0.3865 0.041 Uiso 1 1 calc R
C28 C 0.0299(2) 0.44066(19) 0.36620(13) 0.0336(8) Uani 1 1 d .
C29 C -0.1170(3) 0.2273(2) 0.35931(14) 0.0475(10) Uani 1 1 d .
H29A H -0.1196 0.1771 0.3740 0.057 Uiso 1 1 calc R
H29B H -0.1716 0.2473 0.3553 0.057 Uiso 1 1 calc R
C30 C -0.0647(2) 0.39969(19) 0.30244(12) 0.0352(8) Uani 1 1 d .
H30A H -0.1215 0.4111 0.3046 0.042 Uiso 1 1 calc R
H30B H -0.0401 0.4436 0.2882 0.042 Uiso 1 1 calc R
C31 C -0.0453(2) 0.1552(2) 0.30163(15) 0.0437(9) Uani 1 1 d .
C32 C -0.1070(2) 0.2669(2) 0.27467(13) 0.0383(8) Uani 1 1 d .
H32 H -0.1646 0.2794 0.2715 0.046 Uiso 1 1 calc R
C33 C -0.0813(2) 0.21892(19) 0.23263(13) 0.0371(8) Uani 1 1 d .
H33 H -0.1281 0.1999 0.2129 0.045 Uiso 1 1 calc R
C34 C -0.0203(2) 0.33780(18) 0.23213(12) 0.0329(8) Uani 1 1 d .
C35 C -0.0059(2) 0.09393(19) 0.23007(13) 0.0364(8) Uani 1 1 d .
H35A H 0.0007 0.0504 0.2513 0.044 Uiso 1 1 calc R
H35B H -0.0457 0.0799 0.2048 0.044 Uiso 1 1 calc R
C36 C -0.00952(19) 0.26009(19) 0.16179(12) 0.0321(8) Uani 1 1 d .
H36A H -0.0049 0.3094 0.1463 0.039 Uiso 1 1 calc R
H36B H -0.0506 0.2306 0.1437 0.039 Uiso 1 1 calc R
C37 C 0.1387(2) 0.07219(18) 0.22616(12) 0.0334(8) Uani 1 1 d .
C38 C 0.07479(19) 0.13938(18) 0.16397(11) 0.0304(7) Uani 1 1 d .
H38 H 0.0387 0.1128 0.1404 0.036 Uiso 1 1 calc R
C39 C 0.16295(19) 0.12779(17) 0.15513(11) 0.0299(7) Uani 1 1 d .
H39 H 0.1697 0.1029 0.1247 0.036 Uiso 1 1 calc R
C40 C 0.1360(2) 0.25624(19) 0.15833(11) 0.0308(7) Uani 1 1 d .
C41 C 0.26880(19) 0.04072(18) 0.19502(12) 0.0323(8) Uani 1 1 d .
H41A H 0.2674 -0.0018 0.2171 0.039 Uiso 1 1 calc R
H41B H 0.2749 0.0195 0.1639 0.039 Uiso 1 1 calc R
C42 C 0.27004(19) 0.22319(18) 0.13743(11) 0.0289(7) Uani 1 1 d .
H42A H 0.2749 0.1925 0.1092 0.035 Uiso 1 1 calc R
H42B H 0.2689 0.2768 0.1281 0.035 Uiso 1 1 calc R
N1 N 0.33732(16) 0.08808(14) 0.20832(9) 0.0284(6) Uani 1 1 d .
N2 N 0.45949(16) 0.10819(15) 0.24050(10) 0.0317(6) Uani 1 1 d .
N3 N 0.33957(16) 0.21013(14) 0.16951(9) 0.0297(6) Uani 1 1 d .
N4 N 0.45877(17) 0.23290(15) 0.20381(10) 0.0352(7) Uani 1 1 d .
N5 N 0.54256(17) 0.15969(15) 0.30596(10) 0.0361(7) Uani 1 1 d .
N6 N 0.56089(19) 0.21213(15) 0.37617(10) 0.0380(7) Uani 1 1 d .
N7 N 0.54607(18) 0.28263(16) 0.26780(11) 0.0383(7) Uani 1 1 d .
N8 N 0.54905(17) 0.33529(15) 0.33838(10) 0.0351(7) Uani 1 1 d .
N9 N 0.50920(19) 0.26903(15) 0.44386(11) 0.0383(7) Uani 1 1 d .
N10 N 0.4112(2) 0.30841(16) 0.48607(11) 0.0439(8) Uani 1 1 d .
N11 N 0.50489(18) 0.39371(16) 0.40824(11) 0.0389(7) Uani 1 1 d .
N12 N 0.42610(18) 0.43994(16) 0.46043(11) 0.0393(7) Uani 1 1 d .
N13 N 0.2756(2) 0.33168(18) 0.50672(12) 0.0469(8) Uani 1 1 d .
N14 N 0.14459(19) 0.33514(17) 0.49009(11) 0.0451(8) Uani 1 1 d .
N15 N 0.28773(17) 0.45873(16) 0.47594(10) 0.0373(7) Uani 1 1 d .
N16 N 0.15583(17) 0.46530(16) 0.46213(10) 0.0350(7) Uani 1 1 d .
N17 N 0.0159(2) 0.31316(17) 0.44813(11) 0.0457(8) Uani 1 1 d .
N18 N -0.0697(2) 0.27690(17) 0.39036(11) 0.0437(8) Uani 1 1 d .
N19 N 0.03444(17) 0.43751(16) 0.41393(10) 0.0341(6) Uani 1 1 d .
N20 N -0.02731(16) 0.38863(15) 0.34939(10) 0.0339(6) Uani 1 1 d .
N21 N -0.0872(2) 0.21830(17) 0.31405(11) 0.0426(8) Uani 1 1 d .
N22 N -0.03609(17) 0.15757(16) 0.25535(10) 0.0363(7) Uani 1 1 d .
N23 N -0.05749(17) 0.33428(16) 0.27270(10) 0.0344(7) Uani 1 1 d .
N24 N -0.03478(17) 0.27246(16) 0.20779(10) 0.0350(7) Uani 1 1 d .
N25 N 0.06922(16) 0.10856(15) 0.21034(10) 0.0319(6) Uani 1 1 d .
N26 N 0.19345(16) 0.08170(15) 0.19433(10) 0.0312(6) Uani 1 1 d .
N27 N 0.06545(16) 0.22080(15) 0.16125(10) 0.0316(6) Uani 1 1 d .
N28 N 0.19554(16) 0.20465(14) 0.15714(10) 0.0298(6) Uani 1 1 d .
O1 O 0.37733(14) 0.02548(12) 0.27633(8) 0.0347(5) Uani 1 1 d .
O2 O 0.49933(18) 0.09608(14) 0.36983(9) 0.0526(7) Uani 1 1 d .
O3 O 0.4197(2) 0.18116(15) 0.46810(12) 0.0651(9) Uani 1 1 d .
O4 O 0.2073(2) 0.21901(16) 0.49155(12) 0.0663(9) Uani 1 1 d .
O5 O -0.0034(2) 0.18528(15) 0.43562(11) 0.0628(8) Uani 1 1 d .
O6 O -0.02112(19) 0.10468(16) 0.32870(10) 0.0564(7) Uani 1 1 d .
O7 O 0.14789(15) 0.03702(14) 0.26328(9) 0.0430(6) Uani 1 1 d .
O8 O 0.37626(15) 0.33421(13) 0.18323(9) 0.0421(6) Uani 1 1 d .
O9 O 0.49198(16) 0.40238(14) 0.27530(10) 0.0509(7) Uani 1 1 d .
O10 O 0.42272(17) 0.49499(15) 0.38776(10) 0.0547(7) Uani 1 1 d .
O11 O 0.23483(15) 0.54392(14) 0.42064(9) 0.0410(6) Uani 1 1 d .
O12 O 0.06871(15) 0.48181(14) 0.34255(9) 0.0423(6) Uani 1 1 d .
O13 O 0.02030(15) 0.39141(13) 0.21974(9) 0.0407(6) Uani 1 1 d .
O14 O 0.14542(14) 0.32603(12) 0.15600(8) 0.0372(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mg1 O2W 85.90(11) . .
O1 Mg1 O14 167.09(12) . 2_545
O2W Mg1 O14 83.21(11) . 2_545
O1 Mg1 O3W 98.52(12) . .
O2W Mg1 O3W 175.28(13) . .
O14 Mg1 O3W 92.60(12) 2_545 .
O1 Mg1 O1W 89.13(11) . .
O2W Mg1 O1W 95.82(14) . .
O14 Mg1 O1W 85.11(11) 2_545 .
O3W Mg1 O1W 85.95(13) . .
O1 Mg1 O13 90.17(11) . 2_545
O2W Mg1 O13 93.69(13) . 2_545
O14 Mg1 O13 97.41(11) 2_545 2_545
O3W Mg1 O13 84.67(12) . 2_545
O1W Mg1 O13 170.39(12) . 2_545
Cl3 Cd1 Cl2 111.25(4) . .
Cl3 Cd1 Cl4 108.64(5) . .
Cl2 Cd1 Cl4 105.16(5) . .
Cl3 Cd1 Cl1 108.07(4) . .
Cl2 Cd1 Cl1 118.11(4) . .
Cl4 Cd1 Cl1 105.08(4) . .
Cl6 Cd2 Cl7 111.20(4) . .
Cl6 Cd2 Cl5 110.45(4) . .
Cl7 Cd2 Cl5 114.14(4) . .
Cl6 Cd2 Cl8 108.36(4) . .
Cl7 Cd2 Cl8 106.52(6) . .
Cl5 Cd2 Cl8 105.81(6) . .
O1 C1 N2 125.6(3) . .
O1 C1 N1 125.0(3) . .
N2 C1 N1 109.4(3) . .
N3 C2 N1 113.0(3) . .
N3 C2 C3 103.4(2) . .
N1 C2 C3 103.6(2) . .
N3 C2 H2 112.0 . .
N1 C2 H2 112.0 . .
C3 C2 H2 112.0 . .
N4 C3 N2 115.5(3) . .
N4 C3 C2 103.2(3) . .
N2 C3 C2 103.2(3) . .
N4 C3 H3 111.5 . .
N2 C3 H3 111.5 . .
C2 C3 H3 111.5 . .
O8 C4 N3 126.1(3) . .
O8 C4 N4 125.8(3) . .
N3 C4 N4 108.1(3) . .
N5 C5 N2 113.5(3) . .
N5 C5 H5A 108.9 . .
N2 C5 H5A 108.9 . .
N5 C5 H5B 108.9 . .
N2 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
N7 C6 N4 113.7(3) . .
N7 C6 H6A 108.8 . .
N4 C6 H6A 108.8 . .
N7 C6 H6B 108.8 . .
N4 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O2 C7 N6 125.7(3) . .
O2 C7 N5 126.5(3) . .
N6 C7 N5 107.8(3) . .
N7 C8 N5 115.2(3) . .
N7 C8 C9 103.4(3) . .
N5 C8 C9 102.2(3) . .
N7 C8 H8 111.8 . .
N5 C8 H8 111.8 . .
C9 C8 H8 111.8 . .
N6 C9 N8 114.1(3) . .
N6 C9 C8 103.9(3) . .
N8 C9 C8 103.0(3) . .
N6 C9 H9 111.7 . .
N8 C9 H9 111.7 . .
C8 C9 H9 111.7 . .
O9 C10 N8 126.1(4) . .
O9 C10 N7 125.8(3) . .
N8 C10 N7 108.1(3) . .
N6 C11 N9 113.4(3) . .
N6 C11 H11A 108.9 . .
N9 C11 H11A 108.9 . .
N6 C11 H11B 108.9 . .
N9 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N11 C12 N8 113.6(3) . .
N11 C12 H12A 108.8 . .
N8 C12 H12A 108.8 . .
N11 C12 H12B 108.8 . .
N8 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O3 C13 N9 125.3(4) . .
O3 C13 N10 124.9(4) . .
N9 C13 N10 109.8(3) . .
N9 C14 N11 113.4(3) . .
N9 C14 C15 103.2(3) . .
N11 C14 C15 103.1(3) . .
N9 C14 H14 112.1 . .
N11 C14 H14 112.1 . .
C15 C14 H14 112.1 . .
N12 C15 N10 114.9(3) . .
N12 C15 C14 102.8(3) . .
N10 C15 C14 102.9(3) . .
N12 C15 H15 111.8 . .
N10 C15 H15 111.8 . .
C14 C15 H15 111.8 . .
O10 C16 N12 125.6(3) . .
O10 C16 N11 126.2(4) . .
N12 C16 N11 108.2(3) . .
N10 C17 N13 113.2(3) . .
N10 C17 H17A 108.9 . .
N13 C17 H17A 108.9 . .
N10 C17 H17B 108.9 . .
N13 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
N15 C18 N12 114.7(3) . .
N15 C18 H18A 108.6 . .
N12 C18 H18A 108.6 . .
N15 C18 H18B 108.6 . .
N12 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
O4 C19 N13 127.2(4) . .
O4 C19 N14 124.7(4) . .
N13 C19 N14 108.1(3) . .
N13 C20 N15 113.9(3) . .
N13 C20 C21 102.4(3) . .
N15 C20 C21 103.9(3) . .
N13 C20 H20 112.0 . .
N15 C20 H20 112.0 . .
C21 C20 H20 112.0 . .
N14 C21 N16 114.6(3) . .
N14 C21 C20 104.2(3) . .
N16 C21 C20 102.9(3) . .
N14 C21 H21 111.6 . .
N16 C21 H21 111.6 . .
C20 C21 H21 111.6 . .
O11 C22 N15 126.4(3) . .
O11 C22 N16 125.6(3) . .
N15 C22 N16 108.0(3) . .
N14 C23 N17 112.9(3) . .
N14 C23 H23A 109.0 . .
N17 C23 H23A 109.0 . .
N14 C23 H23B 109.0 . .
N17 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
N16 C24 N19 114.6(3) . .
N16 C24 H24A 108.6 . .
N19 C24 H24A 108.6 . .
N16 C24 H24B 108.6 . .
N19 C24 H24B 108.6 . .
H24A C24 H24B 107.6 . .
O5 C25 N17 126.3(4) . .
O5 C25 N18 125.6(4) . .
N17 C25 N18 108.1(3) . .
N19 C26 N17 115.2(3) . .
N19 C26 C27 104.0(3) . .
N17 C26 C27 103.5(3) . .
N19 C26 H26 111.2 . .
N17 C26 H26 111.2 . .
C27 C26 H26 111.2 . .
N20 C27 N18 113.6(3) . .
N20 C27 C26 103.2(3) . .
N18 C27 C26 102.9(3) . .
N20 C27 H27 112.1 . .
N18 C27 H27 112.1 . .
C26 C27 H27 112.1 . .
O12 C28 N19 126.3(3) . .
O12 C28 N20 125.8(3) . .
N19 C28 N20 107.9(3) . .
N21 C29 N18 114.4(3) . .
N21 C29 H29A 108.7 . .
N18 C29 H29A 108.7 . .
N21 C29 H29B 108.7 . .
N18 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
N23 C30 N20 113.0(3) . .
N23 C30 H30A 109.0 . .
N20 C30 H30A 109.0 . .
N23 C30 H30B 109.0 . .
N20 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
O6 C31 N22 126.0(4) . .
O6 C31 N21 124.9(4) . .
N22 C31 N21 109.1(3) . .
N21 C32 N23 114.7(3) . .
N21 C32 C33 103.0(3) . .
N23 C32 C33 102.8(3) . .
N21 C32 H32 111.9 . .
N23 C32 H32 111.9 . .
C33 C32 H32 111.9 . .
N24 C33 N22 115.1(3) . .
N24 C33 C32 102.6(3) . .
N22 C33 C32 102.8(3) . .
N24 C33 H33 111.9 . .
N22 C33 H33 111.9 . .
C32 C33 H33 111.9 . .
O13 C34 N24 125.6(3) . .
O13 C34 N23 125.4(3) . .
N24 C34 N23 109.0(3) . .
N25 C35 N22 114.0(3) . .
N25 C35 H35A 108.7 . .
N22 C35 H35A 108.7 . .
N25 C35 H35B 108.7 . .
N22 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
N24 C36 N27 113.7(3) . .
N24 C36 H36A 108.8 . .
N27 C36 H36A 108.8 . .
N24 C36 H36B 108.8 . .
N27 C36 H36B 108.8 . .
H36A C36 H36B 107.7 . .
O7 C37 N26 126.8(3) . .
O7 C37 N25 124.5(3) . .
N26 C37 N25 108.7(3) . .
N27 C38 N25 114.1(3) . .
N27 C38 C39 103.0(3) . .
N25 C38 C39 103.4(2) . .
N27 C38 H38 111.9 . .
N25 C38 H38 111.9 . .
C39 C38 H38 111.9 . .
N26 C39 N28 112.2(2) . .
N26 C39 C38 103.6(3) . .
N28 C39 C38 103.5(2) . .
N26 C39 H39 112.3 . .
N28 C39 H39 112.3 . .
C38 C39 H39 112.3 . .
O14 C40 N27 125.3(3) . .
O14 C40 N28 124.5(3) . .
N27 C40 N28 110.2(3) . .
N1 C41 N26 113.0(3) . .
N1 C41 H41A 109.0 . .
N26 C41 H41A 109.0 . .
N1 C41 H41B 109.0 . .
N26 C41 H41B 109.0 . .
H41A C41 H41B 107.8 . .
N3 C42 N28 113.2(3) . .
N3 C42 H42A 108.9 . .
N28 C42 H42A 108.9 . .
N3 C42 H42B 108.9 . .
N28 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
C1 N1 C41 121.8(3) . .
C1 N1 C2 110.8(3) . .
C41 N1 C2 121.8(3) . .
C1 N2 C3 112.6(3) . .
C1 N2 C5 122.9(3) . .
C3 N2 C5 124.0(3) . .
C4 N3 C2 112.8(3) . .
C4 N3 C42 123.5(3) . .
C2 N3 C42 120.8(3) . .
C4 N4 C3 112.5(3) . .
C4 N4 C6 123.2(3) . .
C3 N4 C6 123.0(3) . .
C7 N5 C5 121.5(3) . .
C7 N5 C8 113.1(3) . .
C5 N5 C8 123.4(3) . .
C7 N6 C11 122.3(3) . .
C7 N6 C9 112.6(3) . .
C11 N6 C9 124.6(3) . .
C10 N7 C8 112.8(3) . .
C10 N7 C6 122.3(3) . .
C8 N7 C6 124.8(3) . .
C10 N8 C9 112.1(3) . .
C10 N8 C12 121.1(3) . .
C9 N8 C12 121.9(3) . .
C13 N9 C14 112.0(3) . .
C13 N9 C11 123.7(3) . .
C14 N9 C11 122.6(3) . .
C13 N10 C17 120.9(3) . .
C13 N10 C15 110.7(3) . .
C17 N10 C15 123.2(3) . .
C16 N11 C12 122.4(3) . .
C16 N11 C14 112.0(3) . .
C12 N11 C14 122.0(3) . .
C16 N12 C15 112.6(3) . .
C16 N12 C18 122.4(3) . .
C15 N12 C18 124.8(3) . .
C19 N13 C20 113.6(3) . .
C19 N13 C17 122.4(3) . .
C20 N13 C17 122.9(3) . .
C19 N14 C21 111.5(3) . .
C19 N14 C23 121.9(3) . .
C21 N14 C23 121.8(3) . .
C22 N15 C18 121.3(3) . .
C22 N15 C20 112.1(3) . .
C18 N15 C20 122.2(3) . .
C22 N16 C24 122.3(3) . .
C22 N16 C21 112.7(3) . .
C24 N16 C21 124.5(3) . .
C25 N17 C26 112.1(3) . .
C25 N17 C23 122.2(3) . .
C26 N17 C23 123.4(3) . .
C25 N18 C29 123.8(3) . .
C25 N18 C27 112.1(3) . .
C29 N18 C27 124.1(3) . .
C28 N19 C26 112.2(3) . .
C28 N19 C24 121.6(3) . .
C26 N19 C24 125.4(3) . .
C28 N20 C27 110.7(3) . .
C28 N20 C30 118.3(3) . .
C27 N20 C30 122.1(3) . .
C31 N21 C32 111.7(3) . .
C31 N21 C29 122.8(3) . .
C32 N21 C29 124.8(3) . .
C31 N22 C33 111.9(3) . .
C31 N22 C35 122.6(3) . .
C33 N22 C35 122.9(3) . .
C34 N23 C30 122.2(3) . .
C34 N23 C32 111.7(3) . .
C30 N23 C32 123.7(3) . .
C34 N24 C36 123.3(3) . .
C34 N24 C33 112.4(3) . .
C36 N24 C33 124.2(3) . .
C37 N25 C35 122.1(3) . .
C37 N25 C38 111.5(3) . .
C35 N25 C38 123.1(3) . .
C37 N26 C39 112.0(3) . .
C37 N26 C41 124.2(3) . .
C39 N26 C41 123.0(3) . .
C40 N27 C36 123.6(3) . .
C40 N27 C38 111.7(3) . .
C36 N27 C38 124.7(3) . .
C40 N28 C42 121.3(3) . .
C40 N28 C39 110.4(3) . .
C42 N28 C39 121.7(3) . .
C1 O1 Mg1 152.4(2) . .
C34 O13 Mg1 143.2(2) . 2
C40 O14 Mg1 138.4(2) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Mg1 2.092(3) .
O2W Mg1 2.043(3) .
O3W Mg1 2.063(3) .
Mg1 O1 2.025(2) .
Mg1 O14 2.041(3) 2_545
Mg1 O13 2.090(3) 2_545
Cl1 Cd1 2.4810(10) .
Cl2 Cd1 2.4473(10) .
Cl3 Cd1 2.4326(11) .
Cl4 Cd1 2.4756(14) .
Cl5 Cd2 2.4620(11) .
Cl6 Cd2 2.4511(11) .
Cl7 Cd2 2.4555(12) .
Cl8 Cd2 2.4848(15) .
C1 O1 1.229(4) .
C1 N2 1.354(4) .
C1 N1 1.358(4) .
C2 N3 1.437(4) .
C2 N1 1.463(4) .
C2 C3 1.538(4) .
C2 H2 0.9900 .
C3 N4 1.436(4) .
C3 N2 1.440(4) .
C3 H3 0.9900 .
C4 O8 1.223(4) .
C4 N3 1.349(4) .
C4 N4 1.367(4) .
C5 N5 1.449(4) .
C5 N2 1.454(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.435(5) .
C6 N4 1.461(4) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.206(4) .
C7 N6 1.365(4) .
C7 N5 1.377(5) .
C8 N7 1.430(4) .
C8 N5 1.443(4) .
C8 C9 1.559(5) .
C8 H8 0.9900 .
C9 N6 1.439(5) .
C9 N8 1.449(4) .
C9 H9 0.9900 .
C10 O9 1.217(4) .
C10 N8 1.370(5) .
C10 N7 1.376(5) .
C11 N6 1.427(5) .
C11 N9 1.446(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.433(5) .
C12 N8 1.453(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.233(5) .
C13 N9 1.353(5) .
C13 N10 1.364(5) .
C14 N9 1.442(4) .
C14 N11 1.450(4) .
C14 C15 1.557(6) .
C14 H14 0.9900 .
C15 N12 1.443(4) .
C15 N10 1.458(5) .
C15 H15 0.9900 .
C16 O10 1.207(4) .
C16 N12 1.371(5) .
C16 N11 1.372(5) .
C17 N10 1.451(5) .
C17 N13 1.457(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.421(5) .
C18 N12 1.451(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.218(5) .
C19 N13 1.363(5) .
C19 N14 1.373(5) .
C20 N13 1.438(5) .
C20 N15 1.445(5) .
C20 C21 1.550(5) .
C20 H20 0.9900 .
C21 N14 1.449(5) .
C21 N16 1.448(4) .
C21 H21 0.9900 .
C22 O11 1.215(4) .
C22 N15 1.372(4) .
C22 N16 1.375(4) .
C23 N14 1.452(5) .
C23 N17 1.456(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.435(4) .
C24 N19 1.446(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.220(5) .
C25 N17 1.353(5) .
C25 N18 1.369(5) .
C26 N19 1.427(4) .
C26 N17 1.446(5) .
C26 C27 1.526(5) .
C26 H26 0.9900 .
C27 N20 1.447(4) .
C27 N18 1.448(5) .
C27 H27 0.9900 .
C28 O12 1.213(4) .
C28 N19 1.366(5) .
C28 N20 1.387(4) .
C29 N21 1.433(5) .
C29 N18 1.442(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.442(4) .
C30 N20 1.455(4) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.228(5) .
C31 N22 1.348(5) .
C31 N21 1.375(5) .
C32 N21 1.435(5) .
C32 N23 1.450(4) .
C32 C33 1.557(5) .
C32 H32 0.9900 .
C33 N24 1.444(5) .
C33 N22 1.446(5) .
C33 H33 0.9900 .
C34 O13 1.231(4) .
C34 N24 1.357(4) .
C34 N23 1.361(5) .
C35 N25 1.442(5) .
C35 N22 1.445(4) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.431(4) .
C36 N27 1.436(4) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.231(4) .
C37 N26 1.351(5) .
C37 N25 1.377(4) .
C38 N27 1.442(4) .
C38 N25 1.445(4) .
C38 C39 1.532(5) .
C38 H38 0.9900 .
C39 N26 1.448(4) .
C39 N28 1.457(4) .
C39 H39 0.9900 .
C40 O14 1.240(4) .
C40 N27 1.346(4) .
C40 N28 1.351(4) .
C41 N1 1.448(4) .
C41 N26 1.454(4) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.449(4) .
C42 N28 1.446(4) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O13 Mg1 2.090(3) 2
O14 Mg1 2.041(3) 2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.500 0.000 1442 371 ' '
2 -0.001 1.000 0.500 1442 371 ' '
