#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003774.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_7003774
loop_
_publ_author_name
'Shen, Rui'
'Pan, Xiaobo'
'Wang, Huifang'
'Yao, Lihui'
'Wu, Jincai'
'Tang, Ning'
_publ_section_title
;
 Selective colorimetric and fluorescent detection of HSO4− with
 sodium(i), magnesium(ii) and aluminium(iii) xanthone-crown ether
 complexes
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3574
_journal_page_last               3581
_journal_paper_doi               10.1039/b719407b
_journal_year                    2008
_chemical_formula_sum            'C21 H26 Cl2 Mg O17'
_chemical_formula_weight         645.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.64(3)
_cell_angle_beta                 97.21(3)
_cell_angle_gamma                112.76(3)
_cell_formula_units_Z            4
_cell_length_a                   13.402(3)
_cell_length_b                   14.290(3)
_cell_length_c                   15.951(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.456
_cell_measurement_theta_min      2.238
_cell_volume                     2702.4(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33008
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0753
_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)+(0.1264P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                4998
_reflns_number_total             11424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719407b.txt
_cod_data_source_block           tn3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2702.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003774
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.30480(14) 0.60013(12) 0.30981(11) 0.0506(4) Uani 1 1 d . . .
Mg2 Mg 0.84679(14) 0.12209(12) 0.26168(11) 0.0486(4) Uani 1 1 d . . .
Cl1 Cl 0.51284(12) 0.78737(11) 0.07221(10) 0.0639(4) Uani 1 1 d . . .
Cl2 Cl 0.32003(13) 0.97526(11) 0.33531(10) 0.0652(4) Uani 1 1 d . . .
Cl3 Cl 0.83555(13) 0.78040(11) 0.33090(10) 0.0652(4) Uani 1 1 d . . .
Cl4 Cl 0.68909(13) 0.41001(12) 0.37278(9) 0.0639(4) Uani 1 1 d . . .
O1 O 0.0329(4) 0.3602(3) -0.0410(2) 0.0666(10) Uani 1 1 d . . .
O2 O 0.1810(3) 0.4929(3) 0.2159(2) 0.0549(9) Uani 1 1 d . . .
O3 O -0.0170(3) 0.4567(3) 0.2509(3) 0.0685(11) Uani 1 1 d . . .
O4 O 0.1853(4) 0.6610(3) 0.3411(2) 0.0654(10) Uani 1 1 d . . .
O5 O 0.3765(4) 0.7065(3) 0.4347(2) 0.0785(12) Uani 1 1 d . . .
O6 O 0.4775(3) 0.6246(3) 0.3358(3) 0.0694(11) Uani 1 1 d . . .
O7 O 0.3613(3) 0.4875(3) 0.1808(2) 0.0558(9) Uani 1 1 d . . .
O8 O 0.3458(3) 0.7090(3) 0.2390(2) 0.0725(11) Uani 1 1 d . . .
H8A H 0.3225 0.7441 0.2348 0.087 Uiso 1 1 d R . .
H8B H 0.4197 0.7498 0.2583 0.087 Uiso 1 1 d R . .
O9 O 0.2681(3) 0.4913(2) 0.3814(2) 0.0643(10) Uani 1 1 d . . .
H9A H 0.2295 0.4308 0.3659 0.077 Uiso 1 1 d R . .
H9B H 0.3009 0.5150 0.4466 0.077 Uiso 1 1 d R . .
O10 O 1.1471(3) 0.1478(3) 0.0212(2) 0.0593(9) Uani 1 1 d . . .
O11 O 0.9787(3) 0.1796(3) 0.2118(2) 0.0524(8) Uani 1 1 d . . .
O12 O 0.8053(3) 0.1308(3) 0.0902(2) 0.0580(9) Uani 1 1 d . . .
O13 O 0.6762(3) 0.0854(3) 0.2048(3) 0.0634(10) Uani 1 1 d . . .
O14 O 0.7562(3) 0.0869(3) 0.3632(2) 0.0583(9) Uani 1 1 d . . .
O15 O 0.9607(3) 0.1112(3) 0.3641(2) 0.0542(9) Uani 1 1 d . . .
O16 O 1.1704(3) 0.2726(2) 0.3286(2) 0.0496(8) Uani 1 1 d . . .
O17 O 0.8771(3) 0.2745(2) 0.3110(2) 0.0657(11) Uani 1 1 d . . .
H17C H 0.8517 0.3138 0.3464 0.079 Uiso 1 1 d R . .
H17D H 0.9376 0.3274 0.3036 0.079 Uiso 1 1 d R . .
O18 O 0.8103(3) -0.0303(3) 0.2071(2) 0.0612(9) Uani 1 1 d . . .
H18C H 0.7444 -0.0759 0.1675 0.073 Uiso 1 1 d R . .
H18D H 0.8290 -0.0614 0.2319 0.073 Uiso 1 1 d R . .
O19 O 0.4892(7) 0.7160(7) 0.1171(7) 0.244(6) Uani 1 1 d . . .
O20 O 0.4683(4) 0.7377(6) -0.0163(4) 0.175(3) Uani 1 1 d . . .
O21 O 0.4633(5) 0.8552(4) 0.0956(4) 0.132(2) Uani 1 1 d . . .
O22 O 0.6285(3) 0.8390(4) 0.0787(3) 0.1092(17) Uani 1 1 d . . .
O23 O 0.3130(8) 0.8917(5) 0.2746(4) 0.176(3) Uani 1 1 d . . .
O24 O 0.2205(5) 0.9448(8) 0.3557(5) 0.192(4) Uani 1 1 d . . .
O25 O 0.3425(7) 1.0570(5) 0.2977(5) 0.186(3) Uani 1 1 d . . .
O26 O 0.4018(5) 0.9985(4) 0.4090(5) 0.151(3) Uani 1 1 d . . .
O27 O 0.7346(6) 0.7405(9) 0.2763(5) 0.234(5) Uani 1 1 d . . .
O28 O 0.8200(7) 0.8162(6) 0.4119(4) 0.158(3) Uani 1 1 d . . .
O29 O 0.9018(5) 0.8602(5) 0.2994(5) 0.145(2) Uani 1 1 d . . .
O30 O 0.8711(10) 0.7067(6) 0.3316(7) 0.245(6) Uani 1 1 d . . .
O31 O 0.6836(5) 0.4344(4) 0.2918(3) 0.1082(17) Uani 1 1 d . . .
O32 O 0.6871(9) 0.4831(6) 0.4369(4) 0.191(4) Uani 1 1 d . . .
O33 O 0.5904(6) 0.3287(8) 0.3738(5) 0.220(5) Uani 1 1 d . . .
O34 O 0.7666(7) 0.3769(8) 0.3934(5) 0.200(4) Uani 1 1 d . . .
C1 C -0.0545(5) 0.4292(4) 0.1616(4) 0.0573(14) Uani 1 1 d . . .
C2 C -0.1626(5) 0.4093(5) 0.1259(6) 0.085(2) Uani 1 1 d . . .
H2 H -0.2082 0.4202 0.1623 0.102 Uiso 1 1 calc R . .
C3 C -0.2026(6) 0.3736(5) 0.0372(7) 0.095(3) Uani 1 1 d . . .
H3 H -0.2754 0.3607 0.0145 0.114 Uiso 1 1 calc R . .
C4 C -0.1383(6) 0.3563(4) -0.0189(5) 0.082(2) Uani 1 1 d . . .
H4 H -0.1662 0.3312 -0.0789 0.098 Uiso 1 1 calc R . .
C5 C -0.0288(4) 0.3781(4) 0.0181(4) 0.0583(14) Uani 1 1 d . . .
C6 C 0.1399(5) 0.3798(4) -0.0139(3) 0.0542(13) Uani 1 1 d . . .
C7 C 0.1922(6) 0.3564(4) -0.0780(4) 0.0715(17) Uani 1 1 d . . .
H7 H 0.1541 0.3270 -0.1360 0.086 Uiso 1 1 calc R . .
C8 C 0.3007(7) 0.3772(5) -0.0547(5) 0.079(2) Uani 1 1 d . . .
H8 H 0.3360 0.3604 -0.0978 0.095 Uiso 1 1 calc R . .
C9 C 0.3612(5) 0.4222(4) 0.0300(5) 0.0688(16) Uani 1 1 d . . .
H9 H 0.4361 0.4367 0.0431 0.083 Uiso 1 1 calc R . .
C10 C 0.3092(4) 0.4456(4) 0.0953(3) 0.0466(12) Uani 1 1 d . . .
C11 C 0.1950(4) 0.4245(3) 0.0738(3) 0.0415(11) Uani 1 1 d . . .
C12 C 0.1359(4) 0.4482(3) 0.1391(3) 0.0407(11) Uani 1 1 d . . .
C13 C 0.0172(4) 0.4162(3) 0.1075(3) 0.0464(12) Uani 1 1 d . . .
C14 C -0.0171(6) 0.5532(4) 0.2967(5) 0.092(2) Uani 1 1 d . . .
H14A H -0.0160 0.5539 0.3578 0.110 Uiso 1 1 calc R . .
H14B H -0.0843 0.5583 0.2722 0.110 Uiso 1 1 calc R . .
C15 C 0.0841(5) 0.6472(4) 0.2896(4) 0.0721(18) Uani 1 1 d . . .
H15A H 0.0901 0.6384 0.2289 0.086 Uiso 1 1 calc R . .
H15B H 0.0726 0.7104 0.3071 0.086 Uiso 1 1 calc R . .
C16 C 0.2025(8) 0.7065(6) 0.4326(4) 0.095(2) Uani 1 1 d . . .
H16A H 0.1761 0.6518 0.4630 0.114 Uiso 1 1 calc R . .
H16B H 0.1622 0.7499 0.4416 0.114 Uiso 1 1 calc R . .
C17 C 0.3222(9) 0.7708(5) 0.4662(4) 0.107(3) Uani 1 1 d . . .
H17A H 0.3460 0.8336 0.4450 0.129 Uiso 1 1 calc R . .
H17B H 0.3395 0.7913 0.5296 0.129 Uiso 1 1 calc R . .
C18 C 0.4952(7) 0.7569(6) 0.4551(5) 0.110(3) Uani 1 1 d . . .
H18A H 0.5231 0.7877 0.5175 0.133 Uiso 1 1 calc R . .
H18B H 0.5215 0.8119 0.4250 0.133 Uiso 1 1 calc R . .
C19 C 0.5320(6) 0.6748(6) 0.4257(5) 0.100(2) Uani 1 1 d . . .
H19A H 0.6118 0.7052 0.4316 0.120 Uiso 1 1 calc R . .
H19B H 0.5128 0.6242 0.4606 0.120 Uiso 1 1 calc R . .
C20 C 0.5114(5) 0.5450(5) 0.3007(5) 0.0797(19) Uani 1 1 d . . .
H20A H 0.4764 0.4837 0.3224 0.096 Uiso 1 1 calc R . .
H20B H 0.5911 0.5706 0.3195 0.096 Uiso 1 1 calc R . .
C21 C 0.4800(4) 0.5161(5) 0.2046(4) 0.0686(17) Uani 1 1 d . . .
H21A H 0.5210 0.5748 0.1820 0.082 Uiso 1 1 calc R . .
H21B H 0.4961 0.4573 0.1805 0.082 Uiso 1 1 calc R . .
C22 C 0.8645(5) 0.1165(4) 0.0286(3) 0.0536(13) Uani 1 1 d . . .
C23 C 0.8200(5) 0.0843(4) -0.0597(4) 0.0682(16) Uani 1 1 d . . .
H23 H 0.7462 0.0698 -0.0804 0.082 Uiso 1 1 calc R . .
C24 C 0.8860(7) 0.0738(5) -0.1172(4) 0.0764(18) Uani 1 1 d . . .
H24 H 0.8546 0.0514 -0.1768 0.092 Uiso 1 1 calc R . .
C25 C 0.9939(6) 0.0943(4) -0.0914(4) 0.0705(17) Uani 1 1 d . . .
H25 H 1.0363 0.0866 -0.1318 0.085 Uiso 1 1 calc R . .
C26 C 1.0396(5) 0.1278(4) -0.0014(3) 0.0523(13) Uani 1 1 d . . .
C27 C 1.2025(4) 0.1857(4) 0.1070(3) 0.0485(12) Uani 1 1 d . . .
C28 C 1.3127(5) 0.2027(4) 0.1219(4) 0.0623(15) Uani 1 1 d . . .
H28 H 1.3452 0.1892 0.0756 0.075 Uiso 1 1 calc R . .
C29 C 1.3729(5) 0.2394(4) 0.2057(4) 0.0650(15) Uani 1 1 d . . .
H29 H 1.4468 0.2502 0.2167 0.078 Uiso 1 1 calc R . .
C30 C 1.3237(5) 0.2613(4) 0.2761(4) 0.0604(14) Uani 1 1 d . . .
H30 H 1.3652 0.2872 0.3332 0.073 Uiso 1 1 calc R . .
C31 C 1.2152(4) 0.2439(3) 0.2591(3) 0.0459(12) Uani 1 1 d . . .
C32 C 1.1492(4) 0.2039(3) 0.1743(3) 0.0401(11) Uani 1 1 d . . .
C33 C 1.0312(4) 0.1750(3) 0.1528(3) 0.0432(11) Uani 1 1 d . . .
C34 C 0.9772(4) 0.1406(3) 0.0608(3) 0.0427(11) Uani 1 1 d . . .
C35 C 0.6892(5) 0.1027(5) 0.0599(4) 0.0708(17) Uani 1 1 d . . .
H35A H 0.6498 0.0280 0.0330 0.085 Uiso 1 1 calc R . .
H35B H 0.6787 0.1405 0.0174 0.085 Uiso 1 1 calc R . .
C36 C 0.6480(5) 0.1322(5) 0.1387(5) 0.0778(18) Uani 1 1 d . . .
H36A H 0.6811 0.2079 0.1608 0.093 Uiso 1 1 calc R . .
H36B H 0.5682 0.1082 0.1233 0.093 Uiso 1 1 calc R . .
C37 C 0.6024(5) 0.0717(5) 0.2647(4) 0.0769(18) Uani 1 1 d . . .
H37A H 0.5266 0.0268 0.2337 0.092 Uiso 1 1 calc R . .
H37B H 0.6058 0.1389 0.2943 0.092 Uiso 1 1 calc R . .
C38 C 0.6406(5) 0.0227(4) 0.3283(4) 0.0698(17) Uani 1 1 d . . .
H38A H 0.5999 0.0190 0.3746 0.084 Uiso 1 1 calc R . .
H38B H 0.6289 -0.0479 0.2996 0.084 Uiso 1 1 calc R . .
C39 C 0.8052(6) 0.0483(5) 0.4258(4) 0.0724(18) Uani 1 1 d . . .
H39A H 0.7890 -0.0248 0.4018 0.087 Uiso 1 1 calc R . .
H39B H 0.7763 0.0541 0.4783 0.087 Uiso 1 1 calc R . .
C40 C 0.9269(5) 0.1138(5) 0.4460(3) 0.0706(17) Uani 1 1 d . . .
H40A H 0.9438 0.1853 0.4763 0.085 Uiso 1 1 calc R . .
H40B H 0.9653 0.0858 0.4828 0.085 Uiso 1 1 calc R . .
C41 C 1.0657(4) 0.1067(4) 0.3640(3) 0.0519(13) Uani 1 1 d . . .
H41A H 1.0655 0.0723 0.3055 0.062 Uiso 1 1 calc R . .
H41B H 1.0753 0.0642 0.4026 0.062 Uiso 1 1 calc R . .
C42 C 1.1629(5) 0.2131(4) 0.3928(3) 0.0626(15) Uani 1 1 d . . .
H42A H 1.1562 0.2524 0.4466 0.075 Uiso 1 1 calc R . .
H42B H 1.2308 0.2039 0.4049 0.075 Uiso 1 1 calc R . .
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'
Mg Mg 0.0486 0.0363 '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_
_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 Mg1 O8 94.30(17) . . ?
O2 Mg1 O9 86.62(16) . . ?
O8 Mg1 O9 178.37(18) . . ?
O2 Mg1 O5 154.77(18) . . ?
O8 Mg1 O5 96.90(17) . . ?
O9 Mg1 O5 82.77(15) . . ?
O2 Mg1 O4 85.03(16) . . ?
O8 Mg1 O4 83.97(15) . . ?
O9 Mg1 O4 97.46(16) . . ?
O5 Mg1 O4 73.80(18) . . ?
O2 Mg1 O6 128.33(17) . . ?
O8 Mg1 O6 88.27(16) . . ?
O9 Mg1 O6 90.10(16) . . ?
O5 Mg1 O6 74.68(19) . . ?
O4 Mg1 O6 146.30(17) . . ?
O2 Mg1 O7 63.78(12) . . ?
O8 Mg1 O7 83.52(14) . . ?
O9 Mg1 O7 95.70(13) . . ?
O5 Mg1 O7 139.96(17) . . ?
O4 Mg1 O7 145.24(15) . . ?
O6 Mg1 O7 65.30(14) . . ?
O11 Mg2 O18 95.19(16) . . ?
O11 Mg2 O17 85.27(15) . . ?
O18 Mg2 O17 176.86(19) . . ?
O11 Mg2 O14 156.56(17) . . ?
O18 Mg2 O14 93.94(15) . . ?
O17 Mg2 O14 86.79(14) . . ?
O11 Mg2 O15 84.48(14) . . ?
O18 Mg2 O15 85.74(15) . . ?
O17 Mg2 O15 97.40(16) . . ?
O14 Mg2 O15 74.72(14) . . ?
O11 Mg2 O13 127.92(16) . . ?
O18 Mg2 O13 86.48(15) . . ?
O17 Mg2 O13 90.80(16) . . ?
O14 Mg2 O13 74.15(15) . . ?
O15 Mg2 O13 147.24(15) . . ?
O11 Mg2 O12 64.21(13) . . ?
O18 Mg2 O12 83.54(14) . . ?
O17 Mg2 O12 93.89(14) . . ?
O14 Mg2 O12 138.46(15) . . ?
O15 Mg2 O12 145.65(13) . . ?
O13 Mg2 O12 64.32(13) . . ?
O19 Cl1 O21 110.4(4) . . ?
O19 Cl1 O20 108.9(7) . . ?
O21 Cl1 O20 106.8(4) . . ?
O19 Cl1 O22 111.4(5) . . ?
O21 Cl1 O22 113.9(3) . . ?
O20 Cl1 O22 105.0(3) . . ?
O24 Cl2 O23 104.9(6) . . ?
O24 Cl2 O25 112.1(5) . . ?
O23 Cl2 O25 107.5(5) . . ?
O24 Cl2 O26 110.1(4) . . ?
O23 Cl2 O26 110.3(5) . . ?
O25 Cl2 O26 111.7(4) . . ?
O30 Cl3 O27 110.2(7) . . ?
O30 Cl3 O28 110.5(5) . . ?
O27 Cl3 O28 105.6(5) . . ?
O30 Cl3 O29 112.9(5) . . ?
O27 Cl3 O29 104.9(5) . . ?
O28 Cl3 O29 112.4(5) . . ?
O34 Cl4 O32 113.9(5) . . ?
O34 Cl4 O33 104.8(6) . . ?
O32 Cl4 O33 97.9(6) . . ?
O34 Cl4 O31 114.9(3) . . ?
O32 Cl4 O31 113.2(4) . . ?
O33 Cl4 O31 110.3(4) . . ?
C6 O1 C5 120.9(4) . . ?
C12 O2 Mg1 152.9(3) . . ?
C1 O3 C14 115.6(5) . . ?
C15 O4 C16 115.0(5) . . ?
C15 O4 Mg1 130.5(3) . . ?
C16 O4 Mg1 113.5(4) . . ?
C18 O5 C17 115.5(6) . . ?
C18 O5 Mg1 114.9(4) . . ?
C17 O5 Mg1 118.0(4) . . ?
C20 O6 C19 111.4(5) . . ?
C20 O6 Mg1 121.9(3) . . ?
C19 O6 Mg1 112.5(4) . . ?
C10 O7 C21 118.5(4) . . ?
C10 O7 Mg1 128.1(3) . . ?
C21 O7 Mg1 108.7(3) . . ?
Mg1 O8 H8A 126.9 . . ?
Mg1 O8 H8B 106.9 . . ?
H8A O8 H8B 104.6 . . ?
Mg1 O9 H9A 129.0 . . ?
Mg1 O9 H9B 118.9 . . ?
H9A O9 H9B 112.1 . . ?
C26 O10 C27 120.9(4) . . ?
C33 O11 Mg2 151.5(3) . . ?
C22 O12 C35 117.6(4) . . ?
C22 O12 Mg2 126.7(3) . . ?
C35 O12 Mg2 110.1(3) . . ?
C36 O13 C37 112.1(4) . . ?
C36 O13 Mg2 122.0(3) . . ?
C37 O13 Mg2 115.4(4) . . ?
C38 O14 C39 113.4(4) . . ?
C38 O14 Mg2 112.1(3) . . ?
C39 O14 Mg2 113.6(3) . . ?
C40 O15 C41 115.6(4) . . ?
C40 O15 Mg2 113.9(3) . . ?
C41 O15 Mg2 130.4(3) . . ?
C31 O16 C42 115.2(4) . . ?
Mg2 O17 H17C 140.3 . . ?
Mg2 O17 H17D 120.8 . . ?
H17C O17 H17D 98.6 . . ?
Mg2 O18 H18C 123.5 . . ?
Mg2 O18 H18D 120.9 . . ?
H18C O18 H18D 107.9 . . ?
O3 C1 C2 120.4(6) . . ?
O3 C1 C13 118.8(5) . . ?
C2 C1 C13 120.8(6) . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.8(7) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 117.2(7) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
O1 C5 C13 121.3(5) . . ?
O1 C5 C4 115.0(6) . . ?
C13 C5 C4 123.7(6) . . ?
O1 C6 C7 115.8(6) . . ?
O1 C6 C11 121.8(4) . . ?
C7 C6 C11 122.3(6) . . ?
C8 C7 C6 118.2(6) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C7 C8 C9 123.1(6) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
O7 C10 C9 123.4(5) . . ?
O7 C10 C11 117.0(4) . . ?
C9 C10 C11 119.6(5) . . ?
C6 C11 C10 117.5(4) . . ?
C6 C11 C12 120.1(5) . . ?
C10 C11 C12 122.4(5) . . ?
O2 C12 C11 123.2(4) . . ?
O2 C12 C13 121.0(4) . . ?
C11 C12 C13 115.9(5) . . ?
C5 C13 C1 116.2(5) . . ?
C5 C13 C12 119.6(5) . . ?
C1 C13 C12 124.1(5) . . ?
O3 C14 C15 110.4(4) . . ?
O3 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
O3 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
O4 C15 C14 114.0(5) . . ?
O4 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
O4 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
O4 C16 C17 107.7(6) . . ?
O4 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
O4 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
O5 C17 C16 106.3(5) . . ?
O5 C17 H17A 110.5 . . ?
C16 C17 H17A 110.5 . . ?
O5 C17 H17B 110.5 . . ?
C16 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
O5 C18 C19 106.0(6) . . ?
O5 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
O5 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
O6 C19 C18 107.6(6) . . ?
O6 C19 H19A 110.2 . . ?
C18 C19 H19A 110.2 . . ?
O6 C19 H19B 110.2 . . ?
C18 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
O6 C20 C21 109.9(5) . . ?
O6 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
O6 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O7 C21 C20 107.0(4) . . ?
O7 C21 H21A 110.3 . . ?
C20 C21 H21A 110.3 . . ?
O7 C21 H21B 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C23 C22 O12 123.0(5) . . ?
C23 C22 C34 120.8(5) . . ?
O12 C22 C34 116.1(5) . . ?
C22 C23 C24 119.3(6) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 123.3(6) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C24 C25 C26 117.5(6) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
O10 C26 C25 115.4(5) . . ?
O10 C26 C34 122.4(5) . . ?
C25 C26 C34 122.2(6) . . ?
O10 C27 C28 115.4(5) . . ?
O10 C27 C32 121.6(5) . . ?
C28 C27 C32 123.0(5) . . ?
C29 C28 C27 118.8(5) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 119.1(5) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 O16 118.2(5) . . ?
C30 C31 C32 122.5(5) . . ?
O16 C31 C32 119.2(4) . . ?
C27 C32 C31 116.0(5) . . ?
C27 C32 C33 118.9(5) . . ?
C31 C32 C33 124.9(4) . . ?
O11 C33 C32 120.7(4) . . ?
O11 C33 C34 121.9(4) . . ?
C32 C33 C34 117.4(4) . . ?
C26 C34 C22 116.9(5) . . ?
C26 C34 C33 118.4(5) . . ?
C22 C34 C33 124.7(4) . . ?
O12 C35 C36 106.1(5) . . ?
O12 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
O12 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
O13 C36 C35 109.6(5) . . ?
O13 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
O13 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O13 C37 C38 106.2(5) . . ?
O13 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
O13 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
O14 C38 C37 107.0(4) . . ?
O14 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O14 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
O14 C39 C40 106.8(4) . . ?
O14 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O14 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
O15 C40 C39 106.9(5) . . ?
O15 C40 H40A 110.4 . . ?
C39 C40 H40A 110.4 . . ?
O15 C40 H40B 110.4 . . ?
C39 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
O15 C41 C42 113.5(4) . . ?
O15 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
O15 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
O16 C42 C41 112.9(4) . . ?
O16 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
O16 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
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 O2 1.976(4) . ?
Mg1 O8 2.035(4) . ?
Mg1 O9 2.042(4) . ?
Mg1 O5 2.115(4) . ?
Mg1 O4 2.166(4) . ?
Mg1 O6 2.176(4) . ?
Mg1 O7 2.741(4) . ?
Mg2 O11 1.976(4) . ?
Mg2 O18 2.026(4) . ?
Mg2 O17 2.033(4) . ?
Mg2 O14 2.161(4) . ?
Mg2 O15 2.163(4) . ?
Mg2 O13 2.168(4) . ?
Mg2 O12 2.758(4) . ?
Cl1 O19 1.315(6) . ?
Cl1 O21 1.394(5) . ?
Cl1 O20 1.395(6) . ?
Cl1 O22 1.416(4) . ?
Cl2 O24 1.336(6) . ?
Cl2 O23 1.354(6) . ?
Cl2 O25 1.360(5) . ?
Cl2 O26 1.395(5) . ?
Cl3 O30 1.314(6) . ?
Cl3 O27 1.356(7) . ?
Cl3 O28 1.372(5) . ?
Cl3 O29 1.372(5) . ?
Cl4 O34 1.327(5) . ?
Cl4 O32 1.332(6) . ?
Cl4 O33 1.386(7) . ?
Cl4 O31 1.399(4) . ?
O1 C6 1.345(6) . ?
O1 C5 1.382(7) . ?
O2 C12 1.226(5) . ?
O3 C1 1.377(7) . ?
O3 C14 1.438(6) . ?
O4 C15 1.416(7) . ?
O4 C16 1.433(7) . ?
O5 C18 1.433(9) . ?
O5 C17 1.436(8) . ?
O6 C20 1.429(7) . ?
O6 C19 1.434(8) . ?
O7 C10 1.357(6) . ?
O7 C21 1.459(6) . ?
O8 H8A 0.6954 . ?
O8 H8B 0.9085 . ?
O9 H9A 0.7864 . ?
O9 H9B 1.0143 . ?
O10 C26 1.343(6) . ?
O10 C27 1.370(6) . ?
O11 C33 1.250(5) . ?
O12 C22 1.372(6) . ?
O12 C35 1.440(6) . ?
O13 C36 1.435(7) . ?
O13 C37 1.443(6) . ?
O14 C38 1.431(7) . ?
O14 C39 1.433(7) . ?
O15 C40 1.433(6) . ?
O15 C41 1.434(6) . ?
O16 C31 1.395(6) . ?
O16 C42 1.436(6) . ?
O17 H17C 0.9111 . ?
O17 H17D 0.9082 . ?
O18 H18C 0.9300 . ?
O18 H18D 0.7374 . ?
C1 C2 1.385(8) . ?
C1 C13 1.409(7) . ?
C2 C3 1.371(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(8) . ?
C4 H4 0.9300 . ?
C5 C13 1.394(7) . ?
C6 C7 1.373(7) . ?
C6 C11 1.399(7) . ?
C7 C8 1.352(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.422(7) . ?
C11 C12 1.453(6) . ?
C12 C13 1.465(7) . ?
C14 C15 1.531(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.472(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.464(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.474(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.374(7) . ?
C22 C34 1.414(7) . ?
C23 C24 1.380(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.350(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(7) . ?
C25 H25 0.9300 . ?
C26 C34 1.406(7) . ?
C27 C28 1.382(7) . ?
C27 C32 1.402(6) . ?
C28 C29 1.362(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.418(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.401(7) . ?
C32 C33 1.447(6) . ?
C33 C34 1.453(6) . ?
C35 C36 1.490(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.479(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.488(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.510(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
