#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180474 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/43/7214332.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_7214332
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 H86 Cl8 Mg4 N24 O37'
_chemical_formula_weight         1828.05
_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                110.5750(10)
_cell_angle_beta                 102.1850(10)
_cell_angle_gamma                98.7109(10)
_cell_formula_units_Z            1
_cell_length_a                   12.4536(2)
_cell_length_b                   12.4913(2)
_cell_length_c                   13.0575(2)
_cell_measurement_reflns_used    7993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.55
_cell_volume                     1801.45(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29941
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9239
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0280P)²+3.4259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                8083
_reflns_number_total             9239
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42287a.txt
_cod_data_source_block           q6_mg
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214332
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 0.74305(6) 0.41041(6) 0.19977(6) 0.01051(13) Uani 1 1 d . . .
O1 O 0.89442(12) 0.16078(13) 0.03632(12) 0.0139(3) Uani 1 1 d . . .
O6 O 1.22650(12) 0.86552(13) 0.23665(12) 0.0142(3) Uani 1 1 d . A .
O3 O 0.79218(12) 0.58726(12) 0.23607(12) 0.0114(3) Uani 1 1 d . . .
O5 O 1.34191(13) 0.64963(13) 0.27279(13) 0.0160(3) Uani 1 1 d . . .
O2 O 0.89728(12) 0.39895(12) 0.28511(12) 0.0137(3) Uani 1 1 d . . .
N5 N 0.96613(13) 0.70566(14) 0.35859(13) 0.0091(3) Uani 1 1 d . . .
C13 C 1.27763(16) 0.34763(16) 0.04808(16) 0.0107(3) Uani 1 1 d . . .
O4 O 1.33857(13) 0.43211(13) 0.04527(12) 0.0163(3) Uani 1 1 d . . .
N12 N 1.04234(14) 0.87432(14) 0.23300(14) 0.0096(3) Uani 1 1 d . . .
C5 C 0.86776(16) 0.67942(16) 0.27490(16) 0.0098(3) Uani 1 1 d . . .
N4 N 1.04558(14) 0.55880(14) 0.40734(13) 0.0095(3) Uani 1 1 d . . .
N1 N 1.03851(14) 0.12200(14) -0.04739(13) 0.0100(3) Uani 1 1 d . . .
C17 C 1.14506(16) 0.85595(16) 0.27513(16) 0.0106(3) Uani 1 1 d . . .
N3 N 1.08413(14) 0.39105(14) 0.31090(14) 0.0100(3) Uani 1 1 d . . .
N9 N 1.26783(14) 0.49320(14) 0.31189(14) 0.0106(3) Uani 1 1 d . . .
N7 N 1.20622(14) 0.25278(14) -0.04592(13) 0.0096(3) Uani 1 1 d . . .
N6 N 0.86518(13) 0.77067(14) 0.24229(13) 0.0089(3) Uani 1 1 d . . .
N2 N 1.08310(14) 0.22906(14) 0.13887(14) 0.0110(3) Uani 1 1 d . . .
N10 N 1.21314(14) 0.65975(14) 0.37826(14) 0.0102(3) Uani 1 1 d . . .
C1 C 0.99536(17) 0.17040(16) 0.04136(16) 0.0104(3) Uani 1 1 d . . .
C14 C 1.33121(16) 0.41367(16) 0.25794(16) 0.0106(3) Uani 1 1 d . . .
H14A H 1.4010 0.4607 0.2547 0.013 Uiso 1 1 calc R . .
H14B H 1.3544 0.3701 0.3057 0.013 Uiso 1 1 calc R . .
N11 N 1.14237(14) 0.82639(14) 0.36540(13) 0.0099(3) Uani 1 1 d . . .
N8 N 1.26938(14) 0.32979(14) 0.14418(14) 0.0107(3) Uani 1 1 d . . .
C7 C 1.19294(16) 0.21921(16) 0.11831(16) 0.0097(3) Uani 1 1 d . . .
H7 H 1.2294 0.1712 0.1557 0.012 Uiso 1 1 calc R . .
C11 C 0.96680(16) 0.86554(16) 0.30248(15) 0.0088(3) Uani 1 1 d . . .
H11 H 0.9493 0.9427 0.3411 0.011 Uiso 1 1 calc R . .
C2 C 1.06456(17) 0.26452(16) 0.25058(16) 0.0106(3) Uani 1 1 d . . .
H2A H 1.1153 0.2349 0.2976 0.013 Uiso 1 1 calc R . .
H2B H 0.9855 0.2266 0.2419 0.013 Uiso 1 1 calc R . .
C4 C 0.97867(17) 0.64431(16) 0.43446(16) 0.0106(3) Uani 1 1 d . . .
H4A H 1.0147 0.7030 0.5137 0.013 Uiso 1 1 calc R . .
H4B H 0.9025 0.6035 0.4310 0.013 Uiso 1 1 calc R . .
C6 C 1.16122(16) 0.15854(16) -0.01412(16) 0.0095(3) Uani 1 1 d . . .
H6 H 1.1956 0.0899 -0.0399 0.011 Uiso 1 1 calc R . .
C10 C 1.03396(16) 0.82368(16) 0.38956(16) 0.0099(3) Uani 1 1 d . . .
H10 H 1.0421 0.8765 0.4702 0.012 Uiso 1 1 calc R . .
C12 C 1.22831(16) 0.22717(17) -0.15602(15) 0.0097(3) Uani 1 1 d . . .
H12A H 1.2968 0.2858 -0.1465 0.012 Uiso 1 1 calc R . .
H12B H 1.2444 0.1483 -0.1828 0.012 Uiso 1 1 calc R . .
C8 C 1.19585(16) 0.46939(16) 0.37844(15) 0.0093(3) Uani 1 1 d . . .
H8 H 1.2349 0.4423 0.4365 0.011 Uiso 1 1 calc R . .
C18 C 1.03036(17) 0.94391(16) 0.16446(16) 0.0106(3) Uani 1 1 d . . .
H18A H 0.9965 1.0088 0.2010 0.013 Uiso 1 1 calc R . .
H18B H 1.1067 0.9800 0.1643 0.013 Uiso 1 1 calc R . .
C16 C 1.23185(16) 0.78723(16) 0.42273(17) 0.0120(4) Uani 1 1 d . . .
H16A H 1.3049 0.8217 0.4145 0.014 Uiso 1 1 calc R . .
H16B H 1.2376 0.8172 0.5052 0.014 Uiso 1 1 calc R . .
C3 C 0.99943(16) 0.44556(16) 0.32893(16) 0.0100(3) Uani 1 1 d . . .
C9 C 1.16793(16) 0.59000(16) 0.43507(16) 0.0097(3) Uani 1 1 d . . .
H9 H 1.2043 0.6268 0.5194 0.012 Uiso 1 1 calc R . .
C15 C 1.28032(17) 0.60539(17) 0.31597(16) 0.0121(4) Uani 1 1 d . . .
Cl4 Cl 0.16196(4) 0.14578(4) 0.45376(4) 0.01440(10) Uani 1 1 d . . .
O4W O 0.59534(13) 0.41018(14) 0.09620(13) 0.0170(3) Uani 1 1 d . . .
H1W4 H 0.535(3) 0.357(3) 0.070(3) 0.025 Uiso 1 1 d . . .
H2W4 H 0.579(3) 0.472(3) 0.098(2) 0.025 Uiso 1 1 d . . .
O3W O 0.68854(13) 0.46287(14) 0.34404(13) 0.0143(3) Uani 1 1 d . . .
H1W3 H 0.648(2) 0.414(3) 0.358(2) 0.022 Uiso 1 1 d . . .
H2W3 H 0.662(2) 0.524(3) 0.355(2) 0.022 Uiso 1 1 d . . .
O2W O 0.68299(14) 0.23843(14) 0.17196(15) 0.0193(3) Uani 1 1 d . . .
H1W2 H 0.614(3) 0.200(3) 0.135(3) 0.029 Uiso 1 1 d . . .
H2W2 H 0.718(3) 0.202(3) 0.196(3) 0.029 Uiso 1 1 d . . .
O1W O 0.80033(15) 0.35792(15) 0.05348(14) 0.0208(3) Uani 1 1 d . . .
H1W1 H 0.836(3) 0.304(3) 0.054(3) 0.031 Uiso 1 1 d . . .
H2W1 H 0.739(3) 0.327(3) -0.008(3) 0.031 Uiso 1 1 d . . .
Cl1 Cl 0.81442(4) 0.10097(4) 0.29363(4) 0.01434(10) Uani 1 1 d . . .
Cl3 Cl 0.54261(4) 0.31501(5) 0.43445(5) 0.02092(11) Uani 1 1 d . . .
Cl2 Cl 0.43591(4) 0.14845(5) 0.01092(5) 0.02075(11) Uani 1 1 d . . .
Mg2 Mg 1.38410(6) 0.94908(7) 0.24205(6) 0.01808(16) Uani 1 1 d . . .
O5W O 1.31363(15) 0.97753(17) 0.10033(18) 0.0301(4) Uani 1 1 d . A .
H1W5 H 1.352(3) 1.018(3) 0.071(3) 0.045 Uiso 1 1 d . . .
H2W5 H 1.257(3) 0.935(3) 0.051(3) 0.045 Uiso 1 1 d . . .
O11W O 0.60865(15) 0.65971(14) 0.39348(14) 0.0185(3) Uani 1 1 d . . .
H111 H 0.666(3) 0.712(3) 0.431(3) 0.028 Uiso 1 1 d . . .
H112 H 0.566(3) 0.659(3) 0.433(3) 0.028 Uiso 1 1 d . . .
O10W O 0.52262(14) 0.62517(15) 0.16016(14) 0.0198(3) Uani 1 1 d . . .
H101 H 0.462(3) 0.575(3) 0.140(3) 0.030 Uiso 1 1 d . . .
H102 H 0.543(3) 0.641(3) 0.228(3) 0.030 Uiso 1 1 d . . .
O12W O 0.68225(15) 0.92327(16) 0.37402(16) 0.0245(4) Uani 1 1 d . . .
H121 H 0.721(3) 0.972(3) 0.355(3) 0.037 Uiso 1 1 d . . .
H122 H 0.732(3) 0.912(3) 0.423(3) 0.037 Uiso 1 1 d . . .
O7W O 1.4728(3) 0.8858(4) 0.3682(3) 0.0132(8) Uani 0.503(6) 1 d P A 1
H1W7 H 1.543(5) 0.919(5) 0.384(5) 0.020 Uiso 0.503(6) 1 d P A 1
H2W7 H 1.450(5) 0.832(6) 0.358(5) 0.020 Uiso 0.503(6) 1 d P A 1
O6W O 1.3672(3) 1.0829(3) 0.3717(4) 0.0221(10) Uani 0.503(6) 1 d P A 1
H1W6 H 1.301(6) 1.107(6) 0.372(6) 0.033 Uiso 0.503(6) 1 d P A 1
H2W6 H 1.400(6) 1.155(6) 0.372(6) 0.033 Uiso 0.503(6) 1 d P A 1
O8W O 1.4148(5) 0.7971(5) 0.1265(5) 0.0173(10) Uani 0.503(6) 1 d P A 1
H1W8 H 1.449(5) 0.754(5) 0.151(5) 0.026 Uiso 0.503(6) 1 d P A 1
H2W8 H 1.445(6) 0.819(6) 0.095(6) 0.026 Uiso 0.503(6) 1 d P A 1
O9W O 1.5364(5) 1.0530(5) 0.2622(5) 0.0177(10) Uani 0.503(6) 1 d PD A 1
H1W9 H 1.593(6) 1.050(6) 0.247(6) 0.027 Uiso 0.503(6) 1 d P A 1
H2W9 H 1.553(5) 1.1238(18) 0.290(5) 0.027 Uiso 0.503(6) 1 d PD A 1
O7W1 O 1.4729(3) 0.9572(4) 0.3901(3) 0.0161(9) Uani 0.497(6) 1 d P A 2
O6W1 O 1.3430(3) 1.1133(3) 0.3205(3) 0.0198(9) Uani 0.497(6) 1 d P A 2
O9W1 O 1.5330(5) 1.0268(6) 0.2154(6) 0.0270(12) Uani 0.497(6) 1 d P A 2
O8W1 O 1.3914(5) 0.7856(5) 0.1532(5) 0.0208(10) Uani 0.497(6) 1 d P A 2
O13W O 1.0277(13) 0.5377(13) 0.1086(12) 0.131(6) Uiso 0.371(10) 1 d P B 1
O13A O 0.949(2) 0.562(2) 0.065(2) 0.063(9) Uiso 0.129(10) 1 d P B 2
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'
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
O2W Mg1 O4W 91.40(7) . .
O2W Mg1 O3 174.50(7) . .
O4W Mg1 O3 86.55(6) . .
O2W Mg1 O2 86.98(6) . .
O4W Mg1 O2 172.52(7) . .
O3 Mg1 O2 95.69(6) . .
O2W Mg1 O3W 89.72(7) . .
O4W Mg1 O3W 93.65(7) . .
O3 Mg1 O3W 85.33(6) . .
O2 Mg1 O3W 93.64(6) . .
O2W Mg1 O1W 90.62(7) . .
O4W Mg1 O1W 86.81(7) . .
O3 Mg1 O1W 94.36(7) . .
O2 Mg1 O1W 85.91(7) . .
O3W Mg1 O1W 179.43(8) . .
C17 O6 Mg2 153.29(14) . .
C5 O3 Mg1 149.81(13) . .
C3 O2 Mg1 146.85(13) . .
C5 N5 C4 121.91(16) . .
C5 N5 C10 111.67(15) . .
C4 N5 C10 122.44(15) . .
O4 C13 N8 126.19(18) . .
O4 C13 N7 125.34(18) . .
N8 C13 N7 108.46(16) . .
C17 N12 C18 121.47(16) . .
C17 N12 C11 111.57(15) . .
C18 N12 C11 121.56(15) . .
O3 C5 N6 125.32(18) . .
O3 C5 N5 125.30(17) . .
N6 C5 N5 109.37(16) . .
C3 N4 C4 122.35(16) . .
C3 N4 C9 112.11(15) . .
C4 N4 C9 123.61(15) . .
C1 N1 C18 123.78(16) . 2_765
C1 N1 C6 112.17(15) . .
C18 N1 C6 123.47(15) 2_765 .
O6 C17 N11 126.01(18) . .
O6 C17 N12 124.74(18) . .
N11 C17 N12 109.24(16) . .
C3 N3 C2 123.12(16) . .
C3 N3 C8 112.10(15) . .
C2 N3 C8 123.62(15) . .
C15 N9 C8 112.48(16) . .
C15 N9 C14 122.86(16) . .
C8 N9 C14 124.26(15) . .
C13 N7 C6 111.13(15) . .
C13 N7 C12 118.94(16) . .
C6 N7 C12 121.18(15) . .
C5 N6 C11 112.36(15) . .
C5 N6 C12 123.85(16) . 2_765
C11 N6 C12 123.80(15) . 2_765
C1 N2 C2 121.50(16) . .
C1 N2 C7 112.03(15) . .
C2 N2 C7 124.09(16) . .
C15 N10 C16 120.21(16) . .
C15 N10 C9 111.43(15) . .
C16 N10 C9 122.29(16) . .
O1 C1 N2 124.95(18) . .
O1 C1 N1 126.30(18) . .
N2 C1 N1 108.72(16) . .
N8 C14 N9 113.91(16) . .
N8 C14 H14A 108.8 . .
N9 C14 H14A 108.8 . .
N8 C14 H14B 108.8 . .
N9 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
C17 N11 C10 112.31(15) . .
C17 N11 C16 124.33(16) . .
C10 N11 C16 122.94(15) . .
C13 N8 C7 112.55(15) . .
C13 N8 C14 123.02(16) . .
C7 N8 C14 124.43(15) . .
N8 C7 N2 114.57(15) . .
N8 C7 C6 103.19(14) . .
N2 C7 C6 102.62(14) . .
N8 C7 H7 111.9 . .
N2 C7 H7 111.9 . .
C6 C7 H7 111.9 . .
N6 C11 N12 113.84(15) . .
N6 C11 C10 103.13(14) . .
N12 C11 C10 103.23(15) . .
N6 C11 H11 112.0 . .
N12 C11 H11 112.0 . .
C10 C11 H11 112.0 . .
N2 C2 N3 114.23(15) . .
N2 C2 H2A 108.7 . .
N3 C2 H2A 108.7 . .
N2 C2 H2B 108.7 . .
N3 C2 H2B 108.7 . .
H2A C2 H2B 107.6 . .
N4 C4 N5 113.47(15) . .
N4 C4 H4A 108.9 . .
N5 C4 H4A 108.9 . .
N4 C4 H4B 108.9 . .
N5 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
N1 C6 N7 114.43(15) . .
N1 C6 C7 103.09(14) . .
N7 C6 C7 103.13(14) . .
N1 C6 H6 111.8 . .
N7 C6 H6 111.8 . .
C7 C6 H6 111.8 . .
N11 C10 N5 114.03(15) . .
N11 C10 C11 103.25(14) . .
N5 C10 C11 103.14(14) . .
N11 C10 H10 111.9 . .
N5 C10 H10 111.9 . .
C11 C10 H10 111.9 . .
N6 C12 N7 113.24(15) 2_765 .
N6 C12 H12A 108.9 2_765 .
N7 C12 H12A 108.9 . .
N6 C12 H12B 108.9 2_765 .
N7 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
N9 C8 N3 114.45(15) . .
N9 C8 C9 103.30(14) . .
N3 C8 C9 102.78(15) . .
N9 C8 H8 111.9 . .
N3 C8 H8 111.9 . .
C9 C8 H8 111.9 . .
N1 C18 N12 114.51(15) 2_765 .
N1 C18 H18A 108.6 2_765 .
N12 C18 H18A 108.6 . .
N1 C18 H18B 108.6 2_765 .
N12 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
N10 C16 N11 113.13(15) . .
N10 C16 H16A 109.0 . .
N11 C16 H16A 109.0 . .
N10 C16 H16B 109.0 . .
N11 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
O2 C3 N3 125.45(18) . .
O2 C3 N4 125.55(18) . .
N3 C3 N4 108.94(16) . .
N4 C9 N10 114.80(15) . .
N4 C9 C8 103.00(15) . .
N10 C9 C8 103.04(14) . .
N4 C9 H9 111.8 . .
N10 C9 H9 111.8 . .
C8 C9 H9 111.8 . .
O5 C15 N9 125.40(19) . .
O5 C15 N10 126.13(18) . .
N9 C15 N10 108.47(16) . .
Mg1 O4W H1W4 126(2) . .
Mg1 O4W H2W4 121(2) . .
H1W4 O4W H2W4 108(3) . .
Mg1 O3W H1W3 120(2) . .
Mg1 O3W H2W3 114.1(19) . .
H1W3 O3W H2W3 109(3) . .
Mg1 O2W H1W2 123(2) . .
Mg1 O2W H2W2 124(2) . .
H1W2 O2W H2W2 113(3) . .
Mg1 O1W H1W1 110(2) . .
Mg1 O1W H2W1 107(2) . .
H1W1 O1W H2W1 109(3) . .
O7W1 Mg2 O8W1 95.0(2) . .
O7W1 Mg2 O6W 68.71(16) . .
O8W1 Mg2 O6W 157.8(2) . .
O7W1 Mg2 O9W 79.02(18) . .
O8W1 Mg2 O9W 104.8(2) . .
O6W Mg2 O9W 87.39(17) . .
O7W1 Mg2 O5W 167.35(14) . .
O8W1 Mg2 O5W 94.20(19) . .
O6W Mg2 O5W 104.40(16) . .
O9W Mg2 O5W 90.27(17) . .
O7W1 Mg2 O6 99.65(11) . .
O8W1 Mg2 O6 83.17(18) . .
O6W Mg2 O6 84.77(11) . .
O9W Mg2 O6 171.97(15) . .
O5W Mg2 O6 90.01(7) . .
O7W1 Mg2 O9W1 90.49(18) . .
O8W1 Mg2 O9W1 93.3(2) . .
O6W Mg2 O9W1 101.6(2) . .
O9W Mg2 O9W1 15.69(14) . .
O5W Mg2 O9W1 80.36(16) . .
O6 Mg2 O9W1 169.50(17) . .
O7W1 Mg2 O8W 101.54(19) . .
O8W1 Mg2 O8W 14.74(14) . .
O6W Mg2 O8W 170.02(19) . .
O9W Mg2 O8W 92.91(19) . .
O5W Mg2 O8W 85.57(15) . .
O6 Mg2 O8W 95.11(16) . .
O9W1 Mg2 O8W 80.1(2) . .
O7W1 Mg2 O6W1 92.36(15) . .
O8W1 Mg2 O6W1 169.21(19) . .
O6W Mg2 O6W1 24.85(14) . .
O9W Mg2 O6W1 84.29(17) . .
O5W Mg2 O6W1 79.76(14) . .
O6 Mg2 O6W1 87.87(11) . .
O9W1 Mg2 O6W1 94.5(2) . .
O8W Mg2 O6W1 165.04(17) . .
O7W1 Mg2 O7W 21.85(12) . .
O8W1 Mg2 O7W 73.55(19) . .
O6W Mg2 O7W 88.56(16) . .
O9W Mg2 O7W 88.55(18) . .
O5W Mg2 O7W 166.93(12) . .
O6 Mg2 O7W 92.97(10) . .
O9W1 Mg2 O7W 95.52(18) . .
O8W Mg2 O7W 81.48(17) . .
O6W1 Mg2 O7W 113.05(14) . .
O7W1 Mg2 H2W8 108.1(16) . .
O8W1 Mg2 H2W8 31.4(16) . .
O6W Mg2 H2W8 166.8(16) . .
O9W Mg2 H2W8 79.4(16) . .
O5W Mg2 H2W8 76.1(16) . .
O6 Mg2 H2W8 108.5(16) . .
O9W1 Mg2 H2W8 65.3(16) . .
O8W Mg2 H2W8 16.7(16) . .
O6W1 Mg2 H2W8 150.6(16) . .
O7W Mg2 H2W8 90.9(16) . .
Mg2 O5W H1W5 124(2) . .
Mg2 O5W H2W5 125(3) . .
H1W5 O5W H2W5 108(3) . .
H111 O11W H112 109(3) . .
H101 O10W H102 101(3) . .
H121 O12W H122 104(3) . .
Mg2 O7W H1W7 105(4) . .
Mg2 O7W H2W7 113(5) . .
H1W7 O7W H2W7 128(7) . .
Mg2 O6W H1W6 124(4) . .
Mg2 O6W H2W6 111(4) . .
H1W6 O6W H2W6 88(6) . .
Mg2 O8W H1W8 120(4) . .
Mg2 O8W H2W8 104(5) . .
H1W8 O8W H2W8 110(7) . .
Mg2 O9W H1W9 142(5) . .
Mg2 O9W H2W9 125(4) . .
H1W9 O9W H2W9 93(6) . .
Mg2 O7W1 H1W7 113(3) . .
Mg2 O7W1 H2W7 96(2) . .
H1W7 O7W1 H2W7 63(4) . .
Mg2 O6W1 H1W6 110(4) . .
Mg2 O6W1 H2W6 105(5) . .
H1W6 O6W1 H2W6 92(6) . .
Mg2 O9W1 H1W9 136(5) . .
Mg2 O9W1 H2W9 99(3) . .
H1W9 O9W1 H2W9 67(6) . .
Mg2 O8W1 H1W8 130(4) . .
Mg2 O8W1 H2W8 92(3) . .
H1W8 O8W1 H2W8 71(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O2W 2.0388(17) .
Mg1 O4W 2.0392(16) .
Mg1 O3 2.0520(15) .
Mg1 O2 2.0600(15) .
Mg1 O3W 2.0606(16) .
Mg1 O1W 2.1033(17) .
O1 C1 1.230(2) .
O6 C17 1.231(2) .
O6 Mg2 2.0533(16) .
O3 C5 1.236(2) .
O5 C15 1.219(2) .
O2 C3 1.232(2) .
N5 C5 1.365(2) .
N5 C4 1.448(2) .
N5 C10 1.453(2) .
C13 O4 1.220(2) .
C13 N8 1.371(2) .
C13 N7 1.378(2) .
N12 C17 1.368(2) .
N12 C18 1.452(2) .
N12 C11 1.456(2) .
C5 N6 1.352(2) .
N4 C3 1.366(2) .
N4 C4 1.445(2) .
N4 C9 1.447(2) .
N1 C1 1.366(2) .
N1 C18 1.449(2) 2_765
N1 C6 1.450(2) .
C17 N11 1.359(2) .
N3 C3 1.357(2) .
N3 C2 1.451(2) .
N3 C8 1.461(2) .
N9 C15 1.367(2) .
N9 C8 1.441(2) .
N9 C14 1.445(2) .
N7 C6 1.454(2) .
N7 C12 1.454(2) .
N6 C11 1.447(2) .
N6 C12 1.450(2) 2_765
N2 C1 1.366(2) .
N2 C2 1.448(2) .
N2 C7 1.463(2) .
N10 C15 1.376(2) .
N10 C16 1.452(2) .
N10 C9 1.452(2) .
C14 N8 1.441(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
N11 C10 1.448(2) .
N11 C16 1.453(2) .
N8 C7 1.437(2) .
C7 C6 1.556(3) .
C7 H7 1.0000 .
C11 C10 1.554(3) .
C11 H11 1.0000 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C6 H6 1.0000 .
C10 H10 1.0000 .
C12 N6 1.450(2) 2_765
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C8 C9 1.556(3) .
C8 H8 1.0000 .
C18 N1 1.449(2) 2_765
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C9 H9 1.0000 .
O4W H1W4 0.84(3) .
O4W H2W4 0.82(3) .
O3W H1W3 0.83(3) .
O3W H2W3 0.86(3) .
O2W H1W2 0.86(3) .
O2W H2W2 0.77(3) .
O1W H1W1 0.86(3) .
O1W H2W1 0.90(3) .
Mg2 O7W1 1.974(3) .
Mg2 O8W1 1.990(5) .
Mg2 O6W 1.993(3) .
Mg2 O9W 2.038(6) .
Mg2 O5W 2.047(2) .
Mg2 O9W1 2.113(6) .
Mg2 O8W 2.116(5) .
Mg2 O6W1 2.140(3) .
Mg2 O7W 2.229(3) .
Mg2 H2W8 2.39(7) .
O5W H1W5 0.87(4) .
O5W H2W5 0.80(4) .
O11W H111 0.81(3) .
O11W H112 0.81(3) .
O10W H101 0.83(3) .
O10W H102 0.81(3) .
O12W H121 0.86(4) .
O12W H122 0.86(4) .
O7W H1W7 0.86(6) .
O7W H2W7 0.64(6) .
O6W H1W6 0.92(7) .
O6W H2W6 0.92(7) .
O8W H1W8 0.84(7) .
O8W H2W8 0.71(7) .
O9W H1W9 0.77(7) .
O9W H2W9 0.80(2) .
O7W1 H1W7 1.06(6) .
O7W1 H2W7 1.43(6) .
O6W1 H1W6 0.95(7) .
O6W1 H2W6 0.81(7) .
O9W1 H1W9 0.73(7) .
O9W1 H2W9 1.21(3) .
O8W1 H1W8 0.87(7) .
O8W1 H2W8 1.25(7) .
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
O4W H1W4 Cl2 0.84(3) 2.48(3) 3.2268(17) 149(3) .
O4W H2W4 O10W 0.82(3) 2.09(3) 2.865(2) 156(3) .
O3W H1W3 Cl3 0.83(3) 2.27(3) 3.0870(16) 167(3) .
O3W H2W3 O11W 0.86(3) 1.85(3) 2.711(2) 175(3) .
O2W H1W2 Cl2 0.86(3) 2.30(3) 3.1166(17) 160(3) .
O2W H2W2 Cl1 0.77(3) 2.37(3) 3.1339(17) 172(3) .
O1W H1W1 O1 0.86(3) 1.99(3) 2.843(2) 170(3) .
O1W H2W1 O8W1 0.90(3) 2.08(3) 2.964(6) 165(3) 2_765
O1W H2W1 O8W 0.90(3) 2.15(3) 3.003(6) 158(3) 2_765
O5W H1W5 Cl2 0.87(4) 2.26(4) 3.1237(18) 170(3) 1_665
O5W H2W5 O1 0.80(4) 1.94(4) 2.722(2) 166(4) 2_765
O11W H111 Cl4 0.81(3) 2.37(3) 3.1826(17) 175(3) 2_666
O11W H112 Cl3 0.81(3) 2.38(3) 3.1880(18) 172(3) 2_666
O10W H101 O4 0.83(3) 1.98(3) 2.766(2) 159(3) 1_455
O10W H102 O11W 0.81(3) 2.06(3) 2.859(2) 171(3) .
O12W H121 Cl1 0.86(4) 2.31(4) 3.1620(18) 177(3) 1_565
O12W H122 Cl4 0.86(4) 2.25(4) 3.0973(19) 170(3) 2_666
O7W H1W7 O12W 0.86(6) 1.76(6) 2.559(4) 155(5) 1_655
O7W H2W7 O5 0.64(6) 2.22(6) 2.831(4) 161(7) .
O6W H1W6 Cl4 0.92(7) 2.24(7) 3.077(3) 150(6) 1_665
O6W H2W6 Cl3 0.92(7) 2.24(7) 3.083(3) 152(6) 1_665
O8W H1W8 O10W 0.84(7) 2.00(7) 2.811(5) 163(6) 1_655
O8W H2W8 Cl2 0.71(7) 2.31(7) 3.003(5) 166(7) 2_765
O9W H1W9 Cl1 0.77(7) 2.62(7) 3.334(5) 154(7) 1_665
O9W H2W9 Cl3 0.80(2) 2.51(4) 3.233(5) 150(6) 1_665
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
O2W Mg1 O3 C5 127.7(7) . .
O4W Mg1 O3 C5 -164.1(3) . .
O2 Mg1 O3 C5 8.8(3) . .
O3W Mg1 O3 C5 102.0(3) . .
O1W Mg1 O3 C5 -77.6(3) . .
O2W Mg1 O2 C3 169.0(3) . .
O4W Mg1 O2 C3 91.3(6) . .
O3 Mg1 O2 C3 -15.9(3) . .
O3W Mg1 O2 C3 -101.5(3) . .
O1W Mg1 O2 C3 78.1(3) . .
Mg1 O3 C5 N6 152.94(19) . .
Mg1 O3 C5 N5 -28.1(4) . .
C4 N5 C5 O3 -18.6(3) . .
C10 N5 C5 O3 -176.61(18) . .
C4 N5 C5 N6 160.53(16) . .
C10 N5 C5 N6 2.5(2) . .
Mg2 O6 C17 N11 -72.7(4) . .
Mg2 O6 C17 N12 107.0(3) . .
C18 N12 C17 O6 -20.9(3) . .
C11 N12 C17 O6 -175.35(18) . .
C18 N12 C17 N11 158.78(16) . .
C11 N12 C17 N11 4.4(2) . .
O4 C13 N7 C6 169.88(19) . .
N8 C13 N7 C6 -9.3(2) . .
O4 C13 N7 C12 21.9(3) . .
N8 C13 N7 C12 -157.32(16) . .
O3 C5 N6 C11 -179.33(18) . .
N5 C5 N6 C11 1.5(2) . .
O3 C5 N6 C12 0.1(3) . 2_765
N5 C5 N6 C12 -179.01(16) . 2_765
C2 N2 C1 O1 13.6(3) . .
C7 N2 C1 O1 176.76(17) . .
C2 N2 C1 N1 -164.54(16) . .
C7 N2 C1 N1 -1.4(2) . .
C18 N1 C1 O1 3.7(3) 2_765 .
C6 N1 C1 O1 175.21(18) . .
C18 N1 C1 N2 -178.24(16) 2_765 .
C6 N1 C1 N2 -6.7(2) . .
C15 N9 C14 N8 -99.0(2) . .
C8 N9 C14 N8 88.8(2) . .
O6 C17 N11 C10 179.53(18) . .
N12 C17 N11 C10 -0.2(2) . .
O6 C17 N11 C16 -7.8(3) . .
N12 C17 N11 C16 172.45(16) . .
O4 C13 N8 C7 -177.79(19) . .
N7 C13 N8 C7 1.4(2) . .
O4 C13 N8 C14 2.2(3) . .
N7 C13 N8 C14 -178.61(16) . .
N9 C14 N8 C13 95.2(2) . .
N9 C14 N8 C7 -84.9(2) . .
C13 N8 C7 N2 -104.47(19) . .
C14 N8 C7 N2 75.5(2) . .
C13 N8 C7 C6 6.3(2) . .
C14 N8 C7 C6 -173.73(16) . .
C1 N2 C7 N8 119.02(17) . .
C2 N2 C7 N8 -78.3(2) . .
C1 N2 C7 C6 7.96(19) . .
C2 N2 C7 C6 170.60(16) . .
C5 N6 C11 N12 106.57(18) . .
C12 N6 C11 N12 -72.9(2) 2_765 .
C5 N6 C11 C10 -4.5(2) . .
C12 N6 C11 C10 176.02(16) 2_765 .
C17 N12 C11 N6 -117.38(17) . .
C18 N12 C11 N6 88.3(2) . .
C17 N12 C11 C10 -6.34(19) . .
C18 N12 C11 C10 -160.71(16) . .
C1 N2 C2 N3 -111.2(2) . .
C7 N2 C2 N3 87.8(2) . .
C3 N3 C2 N2 109.2(2) . .
C8 N3 C2 N2 -84.1(2) . .
C3 N4 C4 N5 -86.1(2) . .
C9 N4 C4 N5 76.8(2) . .
C5 N5 C4 N4 104.2(2) . .
C10 N5 C4 N4 -100.2(2) . .
C1 N1 C6 N7 -100.02(18) . .
C18 N1 C6 N7 71.6(2) 2_765 .
C1 N1 C6 C7 11.19(19) . .
C18 N1 C6 C7 -177.22(15) 2_765 .
C13 N7 C6 N1 123.82(17) . .
C12 N7 C6 N1 -89.0(2) . .
C13 N7 C6 C7 12.6(2) . .
C12 N7 C6 C7 159.80(16) . .
N8 C7 C6 N1 -130.28(15) . .
N2 C7 C6 N1 -10.93(17) . .
N8 C7 C6 N7 -10.92(18) . .
N2 C7 C6 N7 108.43(15) . .
C17 N11 C10 N5 107.51(18) . .
C16 N11 C10 N5 -65.2(2) . .
C17 N11 C10 C11 -3.63(19) . .
C16 N11 C10 C11 -176.40(16) . .
C5 N5 C10 N11 -116.29(17) . .
C4 N5 C10 N11 85.8(2) . .
C5 N5 C10 C11 -5.08(19) . .
C4 N5 C10 C11 -162.97(16) . .
N6 C11 C10 N11 124.50(15) . .
N12 C11 C10 N11 5.74(17) . .
N6 C11 C10 N5 5.51(18) . .
N12 C11 C10 N5 -113.26(15) . .
C13 N7 C12 N6 -121.06(18) . 2_765
C6 N7 C12 N6 94.2(2) . 2_765
C15 N9 C8 N3 107.42(18) . .
C14 N9 C8 N3 -79.7(2) . .
C15 N9 C8 C9 -3.5(2) . .
C14 N9 C8 C9 169.38(16) . .
C3 N3 C8 N9 -116.76(17) . .
C2 N3 C8 N9 75.2(2) . .
C3 N3 C8 C9 -5.52(19) . .
C2 N3 C8 C9 -173.55(16) . .
C17 N12 C18 N1 114.67(19) . 2_765
C11 N12 C18 N1 -93.5(2) . 2_765
C15 N10 C16 N11 109.7(2) . .
C9 N10 C16 N11 -100.1(2) . .
C17 N11 C16 N10 -93.5(2) . .
C10 N11 C16 N10 78.4(2) . .
Mg1 O2 C3 N3 -131.6(2) . .
Mg1 O2 C3 N4 51.5(3) . .
C2 N3 C3 O2 -10.0(3) . .
C8 N3 C3 O2 -178.06(17) . .
C2 N3 C3 N4 167.34(16) . .
C8 N3 C3 N4 -0.8(2) . .
C4 N4 C3 O2 -10.5(3) . .
C9 N4 C3 O2 -175.18(17) . .
C4 N4 C3 N3 172.20(16) . .
C9 N4 C3 N3 7.5(2) . .
C3 N4 C9 N10 100.72(18) . .
C4 N4 C9 N10 -63.7(2) . .
C3 N4 C9 C8 -10.48(19) . .
C4 N4 C9 C8 -174.94(16) . .
C15 N10 C9 N4 -122.88(17) . .
C16 N10 C9 N4 84.6(2) . .
C15 N10 C9 C8 -11.71(19) . .
C16 N10 C9 C8 -164.26(16) . .
N9 C8 C9 N4 128.48(15) . .
N3 C8 C9 N4 9.15(17) . .
N9 C8 C9 N10 8.79(18) . .
N3 C8 C9 N10 -110.54(15) . .
C8 N9 C15 O5 175.42(19) . .
C14 N9 C15 O5 2.4(3) . .
C8 N9 C15 N10 -3.7(2) . .
C14 N9 C15 N10 -176.69(16) . .
C16 N10 C15 O5 -15.8(3) . .
C9 N10 C15 O5 -169.02(19) . .
C16 N10 C15 N9 163.27(16) . .
C9 N10 C15 N9 10.1(2) . .
C17 O6 Mg2 O7W1 56.4(3) . .
C17 O6 Mg2 O8W1 150.3(4) . .
C17 O6 Mg2 O6W -11.0(3) . .
C17 O6 Mg2 O9W -23.4(13) . .
C17 O6 Mg2 O5W -115.4(3) . .
C17 O6 Mg2 O9W1 -138.8(11) . .
C17 O6 Mg2 O8W 159.0(3) . .
C17 O6 Mg2 O6W1 -35.7(3) . .
C17 O6 Mg2 O7W 77.3(3) . .
