#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180474 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/43/7214331.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_7214331
loop_
_publ_author_name
'Danylyuk, Oksana'
'Fedin, Vladimir P.'
_publ_section_title
;
 Unexpected crystallization of the metastable tubular coordination polymer
 of cucurbit[6]uril with magnesium ions which spontaneously transforms
 into a discrete coordination complex
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3699
_journal_paper_doi               10.1039/c3ce42287a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C36 H80 Cl4 Mg2 N24 O34'
_chemical_formula_weight         1583.59
_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                106.2426(10)
_cell_angle_beta                 94.7355(10)
_cell_angle_gamma                113.7204(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9150(2)
_cell_length_b                   12.4577(2)
_cell_length_c                   13.8264(2)
_cell_measurement_reflns_used    6490
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.55
_cell_volume                     1611.32(5)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       'ω 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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13864
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        22923
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.9255
_exptl_absorpt_correction_T_min  0.8585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8204
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+1.8300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                7559
_reflns_number_total             8204
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42287a.txt
_cod_data_source_block           q6_mg_etoh
_cod_original_cell_volume        1611.31(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214331
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
Cl2 Cl 0.76327(4) 0.99417(4) 0.00989(3) 0.02379(10) Uani 1 1 d . . .
Cl1 Cl 0.75343(5) 0.38999(4) 0.12062(3) 0.02578(11) Uani 1 1 d . . .
Mg1 Mg -0.01689(5) 0.78214(5) 0.38498(4) 0.01206(11) Uani 1 1 d . . .
O5 O 0.79080(12) 1.00889(11) 0.30832(9) 0.0158(2) Uani 1 1 d . . .
O3 O 0.09261(11) 0.74172(11) 0.28017(9) 0.0143(2) Uani 1 1 d . . .
O4 O 0.04647(11) 0.69801(11) 0.47752(9) 0.0145(2) Uani 1 1 d . . .
O6 O 0.62312(12) 0.70835(11) 0.30904(10) 0.0169(2) Uani 1 1 d . . .
O1 O 0.59202(12) 0.67480(12) 0.53012(10) 0.0203(2) Uani 1 1 d . . .
O2 O 0.26404(12) 1.05641(11) 0.26569(10) 0.0182(2) Uani 1 1 d . . .
N12 N 0.39015(13) 0.57988(13) 0.27258(11) 0.0141(3) Uani 1 1 d . . .
N1 N 0.36518(13) 0.56669(13) 0.44100(11) 0.0143(3) Uani 1 1 d . . .
N8 N 0.19596(13) 0.67395(12) 0.58793(11) 0.0134(2) Uani 1 1 d . . .
N10 N 0.58622(13) 0.92515(12) 0.18938(10) 0.0131(2) Uani 1 1 d . . .
N5 N 0.25236(13) 0.73302(12) 0.18356(11) 0.0130(2) Uani 1 1 d . . .
N7 N 0.13502(13) 0.55667(12) 0.42236(11) 0.0134(2) Uani 1 1 d . . .
N11 N 0.46695(13) 0.71520(12) 0.19118(11) 0.0134(2) Uani 1 1 d . . .
N9 N 0.69528(13) 1.13023(12) 0.26818(11) 0.0136(3) Uani 1 1 d . . .
N4 N 0.37315(13) 0.94386(12) 0.18393(10) 0.0124(2) Uani 1 1 d . . .
N6 N 0.17348(13) 0.59333(12) 0.26129(11) 0.0134(2) Uani 1 1 d . . .
N2 N 0.41126(14) 0.65580(13) 0.61145(11) 0.0154(3) Uani 1 1 d . . .
N3 N 0.48409(14) 1.15092(12) 0.24109(11) 0.0149(3) Uani 1 1 d . . .
C15 C 0.69888(15) 1.01947(14) 0.25960(12) 0.0128(3) Uani 1 1 d . . .
C14 C 0.18461(15) 0.75127(14) 0.68376(12) 0.0136(3) Uani 1 1 d . . .
H14A H 0.1040 0.7669 0.6697 0.016 Uiso 1 1 calc R . .
H14B H 0.1681 0.7050 0.7328 0.016 Uiso 1 1 calc R . .
C1 C 0.46925(16) 0.63758(14) 0.52735(13) 0.0152(3) Uani 1 1 d . . .
C11 C 0.31983(15) 0.65378(14) 0.15006(12) 0.0126(3) Uani 1 1 d . . .
H11 H 0.2958 0.6128 0.0733 0.015 Uiso 1 1 calc R . .
C3 C 0.36351(16) 1.05138(14) 0.23408(12) 0.0135(3) Uani 1 1 d . . .
C4 C 0.25251(15) 0.82550(14) 0.13885(12) 0.0128(3) Uani 1 1 d . . .
H4A H 0.2464 0.7929 0.0637 0.015 Uiso 1 1 calc R . .
H4B H 0.1701 0.8388 0.1482 0.015 Uiso 1 1 calc R . .
C6 C 0.08217(15) 0.51948(14) 0.31238(12) 0.0136(3) Uani 1 1 d . . .
H6A H 0.0624 0.4311 0.2792 0.016 Uiso 1 1 calc R . .
H6B H -0.0056 0.5250 0.3020 0.016 Uiso 1 1 calc R . .
C16 C 0.56592(16) 0.79753(14) 0.14966(12) 0.0137(3) Uani 1 1 d . . .
H16A H 0.6549 0.7956 0.1660 0.016 Uiso 1 1 calc R . .
H16B H 0.5349 0.7660 0.0735 0.016 Uiso 1 1 calc R . .
C17 C 0.50500(16) 0.67165(14) 0.26275(12) 0.0135(3) Uani 1 1 d . . .
C10 C 0.49806(15) 0.96951(14) 0.14612(12) 0.0124(3) Uani 1 1 d . . .
H10 H 0.4792 0.9398 0.0689 0.015 Uiso 1 1 calc R . .
C2 C 0.49202(16) 0.72055(15) 0.71648(13) 0.0164(3) Uani 1 1 d . . .
H2A H 0.4446 0.6751 0.7611 0.020 Uiso 1 1 calc R . .
H2B H 0.5818 0.7183 0.7185 0.020 Uiso 1 1 calc R . .
C18 C 0.39240(16) 0.51377(15) 0.34248(13) 0.0149(3) Uani 1 1 d . . .
H18A H 0.4835 0.5146 0.3546 0.018 Uiso 1 1 calc R . .
H18B H 0.3229 0.4257 0.3099 0.018 Uiso 1 1 calc R . .
C13 C 0.12131(15) 0.64910(14) 0.49395(12) 0.0130(3) Uani 1 1 d . . .
C9 C 0.58042(15) 1.11359(14) 0.19413(12) 0.0132(3) Uani 1 1 d . . .
H9 H 0.6116 1.1526 0.1410 0.016 Uiso 1 1 calc R . .
C5 C 0.16670(15) 0.69414(14) 0.24565(12) 0.0119(3) Uani 1 1 d . . .
C8 C 0.26294(15) 0.59240(14) 0.58334(12) 0.0133(3) Uani 1 1 d . . .
H8 H 0.2248 0.5348 0.6227 0.016 Uiso 1 1 calc R . .
C7 C 0.23141(15) 0.51979(14) 0.46590(12) 0.0129(3) Uani 1 1 d . . .
H7 H 0.1903 0.4275 0.4506 0.015 Uiso 1 1 calc R . .
C12 C 0.26650(15) 0.55731(14) 0.20605(12) 0.0130(3) Uani 1 1 d . . .
H12 H 0.2188 0.4697 0.1563 0.016 Uiso 1 1 calc R . .
O1W O -0.19072(12) 0.62096(11) 0.30103(10) 0.0167(2) Uani 1 1 d . . .
H1W1 H -0.261(3) 0.636(2) 0.2912(19) 0.025 Uiso 1 1 d . . .
H1W2 H -0.196(3) 0.563(2) 0.244(2) 0.025 Uiso 1 1 d . . .
O2W O -0.14604(12) 0.81399(11) 0.48412(9) 0.0150(2) Uani 1 1 d . . .
H2W1 H -0.231(3) 0.773(2) 0.4662(19) 0.022 Uiso 1 1 d . . .
H2W2 H -0.135(2) 0.809(2) 0.547(2) 0.022 Uiso 1 1 d . . .
O4W O 0.14416(12) 0.94490(11) 0.48273(10) 0.0165(2) Uani 1 1 d . . .
H4W1 H 0.147(2) 1.014(2) 0.4804(19) 0.025 Uiso 1 1 d . . .
H4W2 H 0.165(3) 0.951(2) 0.546(2) 0.025 Uiso 1 1 d . . .
O3W O -0.05354(13) 0.88310(12) 0.30224(10) 0.0189(2) Uani 1 1 d . . .
H3W1 H -0.019(3) 0.892(2) 0.252(2) 0.028 Uiso 1 1 d . . .
H3W2 H -0.114(3) 0.909(2) 0.304(2) 0.028 Uiso 1 1 d . . .
O5W O 0.86796(13) 0.79216(13) 0.67098(10) 0.0209(3) Uani 1 1 d D . .
H5W1 H 0.811(2) 0.819(2) 0.688(2) 0.031 Uiso 1 1 d D . .
H5W2 H 0.916(2) 0.811(2) 0.7261(15) 0.031 Uiso 1 1 d D . .
O6W O 0.72288(18) 0.72283(17) 0.88451(14) 0.0343(3) Uani 1 1 d . . .
H6W1 H 0.659(4) 0.674(3) 0.899(3) 0.051 Uiso 1 1 d . . .
H6W2 H 0.723(3) 0.791(3) 0.916(3) 0.051 Uiso 1 1 d . . .
O7W O 0.5047(2) 0.45993(17) 0.08291(15) 0.0424(4) Uani 1 1 d D . .
H7W1 H 0.579(2) 0.464(4) 0.098(3) 0.064 Uiso 1 1 d D . .
O10W O 0.3613(3) 0.8585(3) 0.4551(3) 0.0335(10) Uani 0.469(5) 1 d P A 1
O10A O 0.4798(4) 0.9328(3) 0.4745(3) 0.0496(12) Uani 0.531(5) 1 d P . 2
O9W O 0.9863(3) 0.7658(2) 0.83917(17) 0.0339(7) Uani 0.681(5) 1 d P B 1
O11W O 0.8949(3) 0.6288(3) 1.0351(2) 0.0265(6) Uani 0.45 1 d P C 1
O11B O 0.9154(10) 0.6855(9) 0.9897(8) 0.030(2) Uani 0.15 1 d P C 1
O11A O 0.9787(4) 0.5381(4) 1.0162(4) 0.0505(13) Uani 0.40 1 d P . 2
O9A O 0.9824(4) 0.7202(4) 0.9108(4) 0.0291(13) Uani 0.319(5) 1 d P B 2
O8W O 0.9790(2) 0.9045(3) 0.1034(2) 0.0284(8) Uani 0.693(7) 1 d P . .
O8A O 1.0030(4) 0.9871(6) 0.1453(4) 0.0236(17) Uani 0.307(7) 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O3 Mg1 O3W 86.22(5) . .
O3 Mg1 O4W 95.59(5) . .
O3W Mg1 O4W 88.34(5) . .
O3 Mg1 O1W 91.14(5) . .
O3W Mg1 O1W 93.45(5) . .
O4W Mg1 O1W 173.14(6) . .
O3 Mg1 O4 91.93(5) . .
O3W Mg1 O4 172.52(6) . .
O4W Mg1 O4 84.62(5) . .
O1W Mg1 O4 93.83(5) . .
O3 Mg1 O2W 175.16(5) . .
O3W Mg1 O2W 92.26(5) . .
O4W Mg1 O2W 88.96(5) . .
O1W Mg1 O2W 84.36(5) . .
O4 Mg1 O2W 90.15(5) . .
C5 O3 Mg1 153.12(11) . .
C13 O4 Mg1 147.49(11) . .
C17 N12 C18 123.34(13) . .
C17 N12 C12 112.74(13) . .
C18 N12 C12 123.92(13) . .
C1 N1 C18 120.94(13) . .
C1 N1 C7 112.40(13) . .
C18 N1 C7 123.74(13) . .
C13 N8 C14 123.13(13) . .
C13 N8 C8 111.90(13) . .
C14 N8 C8 123.57(13) . .
C15 N10 C16 124.06(13) . .
C15 N10 C10 112.37(13) . .
C16 N10 C10 122.90(13) . .
C5 N5 C4 122.67(13) . .
C5 N5 C11 112.28(12) . .
C4 N5 C11 123.78(13) . .
C13 N7 C6 122.67(13) . .
C13 N7 C7 112.26(13) . .
C6 N7 C7 123.85(13) . .
C17 N11 C16 122.22(13) . .
C17 N11 C11 112.62(13) . .
C16 N11 C11 124.36(13) . .
C15 N9 C14 121.84(13) . 2_676
C15 N9 C9 111.95(13) . .
C14 N9 C9 122.62(12) 2_676 .
C3 N4 C4 121.32(13) . .
C3 N4 C10 112.06(12) . .
C4 N4 C10 122.05(13) . .
C5 N6 C6 123.21(13) . .
C5 N6 C12 112.10(12) . .
C6 N6 C12 123.95(13) . .
C1 N2 C8 112.36(13) . .
C1 N2 C2 122.65(14) . .
C8 N2 C2 124.70(14) . .
C3 N3 C9 112.80(13) . .
C3 N3 C2 123.56(14) . 2_676
C9 N3 C2 123.47(13) . 2_676
O5 C15 N10 126.27(14) . .
O5 C15 N9 124.81(14) . .
N10 C15 N9 108.92(13) . .
N9 C14 N8 113.68(13) 2_676 .
N9 C14 H14A 108.8 2_676 .
N8 C14 H14A 108.8 . .
N9 C14 H14B 108.8 2_676 .
N8 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
O1 C1 N1 126.24(16) . .
O1 C1 N2 125.75(16) . .
N1 C1 N2 107.96(14) . .
N11 C11 N5 113.98(12) . .
N11 C11 C12 103.04(12) . .
N5 C11 C12 103.10(12) . .
N11 C11 H11 112.0 . .
N5 C11 H11 112.0 . .
C12 C11 H11 112.0 . .
O2 C3 N3 126.37(15) . .
O2 C3 N4 125.64(15) . .
N3 C3 N4 107.98(13) . .
N4 C4 N5 113.20(12) . .
N4 C4 H4A 108.9 . .
N5 C4 H4A 108.9 . .
N4 C4 H4B 108.9 . .
N5 C4 H4B 108.9 . .
H4A C4 H4B 107.8 . .
N6 C6 N7 114.36(13) . .
N6 C6 H6A 108.7 . .
N7 C6 H6A 108.7 . .
N6 C6 H6B 108.7 . .
N7 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
N10 C16 N11 113.48(13) . .
N10 C16 H16A 108.9 . .
N11 C16 H16A 108.9 . .
N10 C16 H16B 108.9 . .
N11 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
O6 C17 N12 126.24(15) . .
O6 C17 N11 125.37(14) . .
N12 C17 N11 108.38(13) . .
N4 C10 N10 113.63(12) . .
N4 C10 C9 103.37(12) . .
N10 C10 C9 103.34(12) . .
N4 C10 H10 112.0 . .
N10 C10 H10 112.0 . .
C9 C10 H10 112.0 . .
N3 C2 N2 114.39(13) 2_676 .
N3 C2 H2A 108.7 2_676 .
N2 C2 H2A 108.7 . .
N3 C2 H2B 108.7 2_676 .
N2 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
N12 C18 N1 113.08(13) . .
N12 C18 H18A 109.0 . .
N1 C18 H18A 109.0 . .
N12 C18 H18B 109.0 . .
N1 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
O4 C13 N8 125.12(15) . .
O4 C13 N7 125.59(15) . .
N8 C13 N7 109.16(13) . .
N3 C9 N9 113.95(13) . .
N3 C9 C10 103.14(12) . .
N9 C9 C10 102.81(12) . .
N3 C9 H9 112.1 . .
N9 C9 H9 112.1 . .
C10 C9 H9 112.1 . .
O3 C5 N5 124.93(14) . .
O3 C5 N6 125.84(14) . .
N5 C5 N6 109.22(13) . .
N2 C8 N8 115.04(12) . .
N2 C8 C7 103.37(12) . .
N8 C8 C7 103.10(12) . .
N2 C8 H8 111.6 . .
N8 C8 H8 111.6 . .
C7 C8 H8 111.6 . .
N1 C7 N7 115.17(12) . .
N1 C7 C8 102.96(12) . .
N7 C7 C8 102.86(12) . .
N1 C7 H7 111.7 . .
N7 C7 H7 111.7 . .
C8 C7 H7 111.7 . .
N12 C12 N6 113.93(13) . .
N12 C12 C11 103.20(12) . .
N6 C12 C11 103.25(12) . .
N12 C12 H12 111.9 . .
N6 C12 H12 111.9 . .
C11 C12 H12 111.9 . .
Mg1 O1W H1W1 111.3(16) . .
Mg1 O1W H1W2 126.0(16) . .
H1W1 O1W H1W2 108(2) . .
Mg1 O2W H2W1 121.7(17) . .
Mg1 O2W H2W2 120.0(15) . .
H2W1 O2W H2W2 98(2) . .
Mg1 O4W H4W1 117.5(16) . .
Mg1 O4W H4W2 117.5(17) . .
H4W1 O4W H4W2 110(2) . .
Mg1 O3W H3W1 122.3(18) . .
Mg1 O3W H3W2 128.1(18) . .
H3W1 O3W H3W2 109(2) . .
H5W1 O5W H5W2 102(3) . .
H6W1 O6W H6W2 102(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O3 2.0357(12) .
Mg1 O3W 2.0456(13) .
Mg1 O4W 2.0579(13) .
Mg1 O1W 2.0607(13) .
Mg1 O4 2.0979(12) .
Mg1 O2W 2.1185(13) .
O5 C15 1.2338(19) .
O3 C5 1.2346(19) .
O4 C13 1.2399(19) .
O6 C17 1.2274(19) .
O1 C1 1.222(2) .
O2 C3 1.221(2) .
N12 C17 1.363(2) .
N12 C18 1.439(2) .
N12 C12 1.4463(19) .
N1 C1 1.369(2) .
N1 C18 1.449(2) .
N1 C7 1.4494(19) .
N8 C13 1.358(2) .
N8 C14 1.452(2) .
N8 C8 1.4628(19) .
N10 C15 1.356(2) .
N10 C16 1.4446(19) .
N10 C10 1.4514(19) .
N5 C5 1.3589(19) .
N5 C4 1.4514(19) .
N5 C11 1.4549(19) .
N7 C13 1.361(2) .
N7 C6 1.451(2) .
N7 C7 1.4559(19) .
N11 C17 1.364(2) .
N11 C16 1.4453(19) .
N11 C11 1.4507(19) .
N9 C15 1.3685(19) .
N9 C14 1.4457(19) 2_676
N9 C9 1.4570(19) .
N4 C3 1.375(2) .
N4 C4 1.4440(19) .
N4 C10 1.4473(19) .
N6 C5 1.3614(19) .
N6 C6 1.4425(19) .
N6 C12 1.4554(19) .
N2 C1 1.376(2) .
N2 C8 1.4462(19) .
N2 C2 1.448(2) .
N3 C3 1.370(2) .
N3 C9 1.442(2) .
N3 C2 1.445(2) 2_676
C14 N9 1.4457(19) 2_676
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C11 C12 1.554(2) .
C11 H11 1.0000 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C10 C9 1.552(2) .
C10 H10 1.0000 .
C2 N3 1.445(2) 2_676
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C9 H9 1.0000 .
C8 C7 1.552(2) .
C8 H8 1.0000 .
C7 H7 1.0000 .
C12 H12 1.0000 .
O1W H1W1 0.87(3) .
O1W H1W2 0.88(3) .
O2W H2W1 0.83(3) .
O2W H2W2 0.89(3) .
O4W H4W1 0.86(3) .
O4W H4W2 0.86(3) .
O3W H3W1 0.83(3) .
O3W H3W2 0.84(3) .
O5W H5W1 0.831(17) .
O5W H5W2 0.806(17) .
O6W H6W1 0.80(4) .
O6W H6W2 0.84(4) .
O7W H7W1 0.794(18) .
O10A O10A 1.479(6) 2_676
O11W O11B 1.042(11) .
O11A O11A 1.213(9) 2_767
O8W O8A 0.942(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O6 0.87(3) 1.82(3) 2.6601(17) 162(2) 1_455
O1W H1W2 Cl1 0.88(3) 2.17(3) 3.0324(13) 165(2) 1_455
O2W H2W1 O1 0.83(3) 2.24(3) 2.9178(17) 139(2) 1_455
O2W H2W1 O6 0.83(3) 2.31(3) 2.9125(17) 130(2) 1_455
O2W H2W2 O5W 0.89(3) 1.79(3) 2.6708(18) 174(2) 1_455
O4W H4W1 O2W 0.86(3) 2.06(3) 2.9002(17) 164(2) 2_576
O4W H4W2 O5 0.86(3) 1.90(3) 2.7539(17) 170(2) 2_676
O3W H3W1 O8W 0.83(3) 2.10(3) 2.873(2) 154(2) 1_455
O3W H3W1 O8A 0.83(3) 2.11(3) 2.814(4) 143(2) 1_455
O3W H3W2 O5 0.84(3) 1.91(3) 2.7279(17) 164(3) 1_455
O5W H5W1 O2 0.831(17) 2.016(19) 2.8058(17) 159(3) 2_676
O5W H5W2 O9W 0.806(17) 1.99(2) 2.731(3) 152(3) .
O5W H5W2 O8A 0.806(17) 2.39(3) 2.895(6) 121(2) 2_776
O6W H6W1 O7W 0.80(4) 1.99(4) 2.787(3) 173(3) 2_666
O6W H6W2 Cl2 0.84(4) 2.33(4) 3.1659(18) 170(3) 1_556
O7W H7W1 Cl1 0.794(18) 2.46(2) 3.2133(19) 158(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_4
O3W Mg1 O3 C5 176.5(2) . .
O4W Mg1 O3 C5 88.6(2) . .
O1W Mg1 O3 C5 -90.1(2) . .
O4 Mg1 O3 C5 3.8(2) . .
O2W Mg1 O3 C5 -111.6(6) . .
O3 Mg1 O4 C13 7.4(2) . .
O3W Mg1 O4 C13 -68.1(5) . .
O4W Mg1 O4 C13 -88.0(2) . .
O1W Mg1 O4 C13 98.7(2) . .
O2W Mg1 O4 C13 -176.9(2) . .
C16 N10 C15 O5 -9.2(2) . .
C10 N10 C15 O5 179.94(15) . .
C16 N10 C15 N9 170.63(14) . .
C10 N10 C15 N9 -0.23(18) . .
C14 N9 C15 O5 15.7(2) 2_676 .
C9 N9 C15 O5 174.83(15) . .
C14 N9 C15 N10 -164.15(14) 2_676 .
C9 N9 C15 N10 -5.01(18) . .
C13 N8 C14 N9 -110.66(16) . 2_676
C8 N8 C14 N9 83.96(17) . 2_676
C18 N1 C1 O1 8.4(2) . .
C7 N1 C1 O1 169.72(15) . .
C18 N1 C1 N2 -169.33(13) . .
C7 N1 C1 N2 -8.02(17) . .
C8 N2 C1 O1 -175.73(15) . .
C2 N2 C1 O1 -1.7(2) . .
C8 N2 C1 N1 2.02(18) . .
C2 N2 C1 N1 176.02(13) . .
C17 N11 C11 N5 109.45(15) . .
C16 N11 C11 N5 -80.66(18) . .
C17 N11 C11 C12 -1.51(17) . .
C16 N11 C11 C12 168.38(13) . .
C5 N5 C11 N11 -113.18(15) . .
C4 N5 C11 N11 79.38(18) . .
C5 N5 C11 C12 -2.26(16) . .
C4 N5 C11 C12 -169.70(13) . .
C9 N3 C3 O2 -178.69(15) . .
C2 N3 C3 O2 -3.4(3) 2_676 .
C9 N3 C3 N4 0.67(18) . .
C2 N3 C3 N4 175.99(14) 2_676 .
C4 N4 C3 O2 17.0(2) . .
C10 N4 C3 O2 173.45(15) . .
C4 N4 C3 N3 -162.39(13) . .
C10 N4 C3 N3 -5.92(17) . .
C3 N4 C4 N5 -118.85(15) . .
C10 N4 C4 N5 87.04(17) . .
C5 N5 C4 N4 109.09(16) . .
C11 N5 C4 N4 -84.73(18) . .
C5 N6 C6 N7 -94.09(17) . .
C12 N6 C6 N7 96.60(17) . .
C13 N7 C6 N6 85.25(18) . .
C7 N7 C6 N6 -81.17(17) . .
C15 N10 C16 N11 105.71(17) . .
C10 N10 C16 N11 -84.37(18) . .
C17 N11 C16 N10 -105.94(17) . .
C11 N11 C16 N10 85.11(18) . .
C18 N12 C17 O6 1.4(3) . .
C12 N12 C17 O6 -179.13(15) . .
C18 N12 C17 N11 -179.48(14) . .
C12 N12 C17 N11 0.00(18) . .
C16 N11 C17 O6 10.0(2) . .
C11 N11 C17 O6 -179.85(15) . .
C16 N11 C17 N12 -169.11(14) . .
C11 N11 C17 N12 1.02(18) . .
C3 N4 C10 N10 119.51(14) . .
C4 N4 C10 N10 -84.22(17) . .
C3 N4 C10 C9 8.23(16) . .
C4 N4 C10 C9 164.50(13) . .
C15 N10 C10 N4 -106.48(15) . .
C16 N10 C10 N4 82.54(18) . .
C15 N10 C10 C9 4.82(16) . .
C16 N10 C10 C9 -166.17(13) . .
C1 N2 C2 N3 100.16(17) . 2_676
C8 N2 C2 N3 -86.60(19) . 2_676
C17 N12 C18 N1 94.86(18) . .
C12 N12 C18 N1 -84.56(18) . .
C1 N1 C18 N12 -103.70(16) . .
C7 N1 C18 N12 97.17(17) . .
Mg1 O4 C13 N8 135.03(17) . .
Mg1 O4 C13 N7 -49.4(3) . .
C14 N8 C13 O4 7.5(2) . .
C8 N8 C13 O4 174.41(14) . .
C14 N8 C13 N7 -168.65(13) . .
C8 N8 C13 N7 -1.76(17) . .
C6 N7 C13 O4 11.9(2) . .
C7 N7 C13 O4 179.70(14) . .
C6 N7 C13 N8 -171.99(13) . .
C7 N7 C13 N8 -4.15(17) . .
C3 N3 C9 N9 -106.41(15) . .
C2 N3 C9 N9 78.27(18) 2_676 .
C3 N3 C9 C10 4.25(17) . .
C2 N3 C9 C10 -171.07(14) 2_676 .
C15 N9 C9 N3 118.48(14) . .
C14 N9 C9 N3 -82.56(18) 2_676 .
C15 N9 C9 C10 7.63(16) . .
C14 N9 C9 C10 166.58(13) 2_676 .
N4 C10 C9 N3 -7.16(15) . .
N10 C10 C9 N3 -125.84(12) . .
N4 C10 C9 N9 111.56(13) . .
N10 C10 C9 N9 -7.12(15) . .
Mg1 O3 C5 N5 -155.56(17) . .
Mg1 O3 C5 N6 26.1(3) . .
C4 N5 C5 O3 -8.7(2) . .
C11 N5 C5 O3 -176.34(14) . .
C4 N5 C5 N6 169.81(13) . .
C11 N5 C5 N6 2.21(18) . .
C6 N6 C5 O3 6.9(2) . .
C12 N6 C5 O3 177.38(14) . .
C6 N6 C5 N5 -171.59(14) . .
C12 N6 C5 N5 -1.15(18) . .
C1 N2 C8 N8 -107.51(15) . .
C2 N2 C8 N8 78.64(19) . .
C1 N2 C8 C7 4.10(16) . .
C2 N2 C8 C7 -169.75(13) . .
C13 N8 C8 N2 118.09(15) . .
C14 N8 C8 N2 -75.09(18) . .
C13 N8 C8 C7 6.32(16) . .
C14 N8 C8 C7 173.15(13) . .
C1 N1 C7 N7 121.27(15) . .
C18 N1 C7 N7 -78.03(18) . .
C1 N1 C7 C8 10.14(16) . .
C18 N1 C7 C8 170.85(13) . .
C13 N7 C7 N1 -103.44(15) . .
C6 N7 C7 N1 64.23(19) . .
C13 N7 C7 C8 7.75(16) . .
C6 N7 C7 C8 175.42(13) . .
N2 C8 C7 N1 -8.14(14) . .
N8 C8 C7 N1 111.99(12) . .
N2 C8 C7 N7 -128.15(12) . .
N8 C8 C7 N7 -8.02(14) . .
C17 N12 C12 N6 -112.10(15) . .
C18 N12 C12 N6 67.38(19) . .
C17 N12 C12 C11 -0.89(17) . .
C18 N12 C12 C11 178.58(14) . .
C5 N6 C12 N12 110.91(15) . .
C6 N6 C12 N12 -78.73(18) . .
C5 N6 C12 C11 -0.26(16) . .
C6 N6 C12 C11 170.10(13) . .
N11 C11 C12 N12 1.37(15) . .
N5 C11 C12 N12 -117.46(13) . .
N11 C11 C12 N6 120.27(12) . .
N5 C11 C12 N6 1.44(15) . .
