#------------------------------------------------------------------------------
#$Date: 2017-05-04 04:48:11 +0300 (Thu, 04 May 2017) $
#$Revision: 195949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/81/7228183.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_7228183
loop_
_publ_author_name
'Cai, Songliang'
'He, Zi-Hao'
'Wu, Wan-Hua'
'Liu, Fang-Xiu'
'Huang, Xiao-Ling'
'Zheng, Shengrun'
'Fan, Jun'
'Zhang, Wei-Guang'
_publ_section_title
;
 A series of alkaline earth metal coordination polymers constructed from
 two newly designed imidazole-based dicarboxylate ligands containing
 pyridinylmethyl group
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00568G
_journal_year                    2017
_chemical_formula_sum            'C66 H78 Mg10 N18 O61 S'
_chemical_formula_weight         2374.62
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.642(5)
_cell_length_b                   19.642(5)
_cell_length_c                   49.236(15)
_cell_measurement_reflns_used    1727
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.74
_cell_measurement_theta_min      2.42
_cell_volume                     16451(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.1544
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            20136
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.455
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7344
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Flack x determined using 742 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5748
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1893
_refine_ls_R_factor_gt           0.1140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1830P)²+0.5073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2866
_refine_ls_wR_factor_ref         0.3394
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.779
_reflns_Friedel_fraction_max     0.779
_reflns_number_gt                2948
_reflns_number_total             5748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00568g2.cif
_cod_data_source_block           6
_cod_original_cell_volume        16451(10)
_cod_database_code               7228183
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.6071(3) 0.0485(4) 0.96675(12) 0.060(2) Uani 1 1 d . U .
C2 C 0.6080(3) -0.0238(3) 0.97477(11) 0.0532(17) Uani 1 1 d . U .
C3 C 0.6267(3) -0.0752(3) 0.96190(11) 0.0529(18) Uani 1 1 d . U .
C4 C 0.6644(3) -0.0755(3) 0.93652(11) 0.058(2) Uani 1 1 d . U .
C5 C 0.5876(3) -0.1159(4) 1.00256(12) 0.063(2) Uani 1 1 d . U .
C6 C 0.5660(4) -0.1621(4) 1.02910(12) 0.074(2) Uani 1 1 d . U .
H6A H 0.5322 -0.1492 1.0396 0.089 Uiso 1 1 calc R U .
H6B H 0.5364 -0.2178 1.0250 0.089 Uiso 1 1 calc R U .
C7 C 0.6304(4) -0.1473(4) 1.04474(14) 0.075(2) Uani 1 1 d . U .
C8 C 0.6891(4) -0.0703(4) 1.05115(16) 0.086(2) Uani 1 1 d . U .
H8 H 0.6818 -0.0293 1.0454 0.103 Uiso 1 1 calc R U .
C9 C 0.7606(4) -0.0499(4) 1.06612(14) 0.080(3) Uani 1 1 d . U .
H9 H 0.7994 0.0020 1.0691 0.096 Uiso 1 1 calc R U .
C10 C 0.7671(4) -0.1107(4) 1.07534(15) 0.082(2) Uani 1 1 d . U .
H10 H 0.8119 -0.0991 1.0853 0.098 Uiso 1 1 calc R U .
C11 C 0.6452(4) -0.2064(4) 1.05617(13) 0.081(3) Uani 1 1 d . U .
H11 H 0.6078 -0.2589 1.0533 0.097 Uiso 1 1 calc R U .
C12 C 0.6273(3) 0.1774(3) 0.87589(12) 0.0525(18) Uani 1 1 d . U .
C13 C 0.6736(3) 0.1874(3) 0.85170(10) 0.0472(16) Uani 1 1 d . U .
C14 C 0.7019(3) 0.1402(3) 0.83954(11) 0.0574(19) Uani 1 1 d . U .
C15 C 0.6991(3) 0.0666(3) 0.84563(11) 0.0499(18) Uani 1 1 d . U .
C16 C 0.7397(3) 0.2478(3) 0.81572(9) 0.0406(15) Uani 1 1 d . U .
C17 C 0.7747(4) 0.3076(3) 0.79364(12) 0.061(2) Uani 1 1 d . U .
H17A H 0.7386 0.3263 0.7892 0.073 Uiso 1 1 calc R U .
H17B H 0.7812 0.2830 0.7775 0.073 Uiso 1 1 calc R U .
C18 C 0.8542(4) 0.3778(3) 0.80147(14) 0.071(2) Uani 1 1 d . U .
C19 C 0.9036(4) 0.3808(4) 0.82064(16) 0.087(3) Uani 1 1 d . U .
H19 H 0.8883 0.3353 0.8307 0.104 Uiso 1 1 calc R U .
C20 C 0.9756(5) 0.4453(5) 0.8268(2) 0.117(4) Uani 1 1 d . U .
H20 H 1.0093 0.4468 0.8404 0.141 Uiso 1 1 calc R U .
C21 C 0.9913(4) 0.5120(4) 0.80869(19) 0.090(3) Uani 1 1 d . U .
H21 H 1.0388 0.5581 0.8116 0.108 Uiso 1 1 calc R U .
C22 C 0.8826(4) 0.4477(4) 0.78619(16) 0.089(3) Uani 1 1 d . U .
H22 H 0.8516 0.4474 0.7719 0.107 Uiso 1 1 calc R U .
Mg1 Mg 0.80001(10) 0.12391(10) 0.79727(3) 0.0484(5) Uani 1 1 d . . .
Mg2 Mg 0.64230(11) 0.04873(10) 0.90512(4) 0.0557(6) Uani 1 1 d . . .
Mg3 Mg 0.6667 0.3333 0.85592(6) 0.0459(8) Uani 1 3 d S T P
Mg4 Mg 0.52711(11) 0.00993(13) 1.01874(4) 0.0717(7) Uani 1 1 d . . .
N1 N 0.5792(2) -0.0522(3) 1.00055(9) 0.0613(15) Uani 1 1 d . U .
N2 N 0.6151(2) -0.1327(3) 0.98108(10) 0.0572(16) Uani 1 1 d . U .
N3 N 0.7123(3) -0.1896(3) 1.07124(10) 0.0633(17) Uani 1 1 d . U .
N4 N 0.6955(2) 0.2528(2) 0.83593(8) 0.0462(13) Uani 1 1 d . U .
N5 N 0.7450(3) 0.1814(2) 0.81635(9) 0.0521(15) Uani 1 1 d . U .
N6 N 0.9507(4) 0.5146(4) 0.79058(17) 0.103(3) Uani 1 1 d . U .
O1 O 0.5852(2) 0.0805(2) 0.98569(9) 0.0858(16) Uani 1 1 d . . .
O2 O 0.6304(2) 0.0801(2) 0.94391(8) 0.0681(13) Uani 1 1 d . . .
O3 O 0.6765(2) -0.0259(2) 0.91753(8) 0.0677(13) Uani 1 1 d . . .
O4 O 0.6825(2) -0.1288(2) 0.93335(8) 0.0612(13) Uani 1 1 d . . .
O5 O 0.6143(2) 0.23417(18) 0.88112(7) 0.0528(12) Uani 1 1 d . . .
O6 O 0.6035(2) 0.1193(2) 0.89156(8) 0.0661(13) Uani 1 1 d . . .
O7 O 0.6578(2) 0.02456(19) 0.86459(8) 0.0591(13) Uani 1 1 d . . .
O8 O 0.7353(2) 0.04798(19) 0.82922(8) 0.0548(12) Uani 1 1 d . . .
O1W O 0.7036(3) 0.0600(3) 0.77047(9) 0.0836(19) Uani 1 1 d . . .
H1WA H 0.6650 0.0209 0.7639 0.100 Uiso 1 1 d R U .
H1WB H 0.7188 0.0988 0.7599 0.100 Uiso 1 1 d R U .
O2W O 0.8397(3) 0.0505(2) 0.78378(12) 0.101(2) Uani 1 1 d . . .
H2WA H 0.8643 0.0309 0.7763 0.121 Uiso 1 1 d R U .
H2WB H 0.8017 0.0156 0.7927 0.121 Uiso 1 1 d R U .
O3W O 0.5257(3) -0.0424(3) 0.90463(12) 0.090(2) Uani 1 1 d . . .
H3WA H 0.4885 -0.0747 0.8948 0.108 Uiso 1 1 d R U .
H3WB H 0.5215 -0.0603 0.9203 0.108 Uiso 1 1 d R U .
O4W O 0.6156(3) 0.0814(4) 1.04510(14) 0.183(3) Uani 1 1 d . . .
H4WA H 0.6413 0.1041 1.0593 0.219 Uiso 1 1 d R U .
H4WB H 0.6439 0.0977 1.0316 0.219 Uiso 1 1 d R U .
O5W O 0.4814(4) -0.0651(3) 1.05243(12) 0.144(2) Uani 1 1 d . . .
H5WA H 0.4478 -0.1004 1.0629 0.173 Uiso 1 1 d R U .
H5WB H 0.5256 -0.0449 1.0594 0.173 Uiso 1 1 d R U .
O6W O 0.4242(3) -0.0647(3) 0.99771(13) 0.107(2) Uani 1 1 d . . .
H6WA H 0.3838 -0.0602 0.9954 0.129 Uiso 1 1 d R U .
H6WB H 0.4166 -0.1066 0.9907 0.129 Uiso 1 1 d R U .
O7W O 0.4723(3) 0.0730(3) 1.02751(11) 0.0949(19) Uani 1 1 d . . .
H7WA H 0.4507 0.0972 1.0212 0.114 Uiso 1 1 d R U .
H7WB H 0.4745 0.0772 1.0447 0.114 Uiso 1 1 d R U .
O8W O 0.4336(5) 0.0051(7) 0.9409(2) 0.245(5) Uani 1 1 d . . .
O10W O 0.3792(14) 0.7757(13) 0.9749(6) 0.412(9) Uani 1 1 d . U .
O11W O 0.3557(15) 0.7506(12) 0.0458(7) 0.409(9) Uani 1 1 d . U .
O9W O 0.5612(5) 0.2444(5) 0.0483(3) 0.450(5) Uani 1 1 d . . .
S1 S 0.6667 0.3333 0.96050(9) 0.1229(16) Uani 1 3 d DS TU P
O9 O 0.6144(3) 0.2359(3) 0.93702(11) 0.065(2) Uani 0.6667 1 d D U P
O10 O 0.6772(4) 0.2581(4) 0.98561(14) 0.085(3) Uani 0.6667 1 d D U 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'
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2 C1 O1 121.7(6) . .
O2 C1 C2 122.4(6) . .
O1 C1 C2 115.8(5) . .
C3 C2 N1 109.2(5) . .
C3 C2 C1 135.2(5) . .
N1 C2 C1 115.4(6) . .
C2 C3 N2 106.4(5) . .
C2 C3 C4 135.7(6) . .
N2 C3 C4 117.1(6) . .
O4 C4 O3 120.8(5) . .
O4 C4 C3 117.4(5) . .
O3 C4 C3 121.7(6) . .
N2 C5 N1 115.8(5) . .
N2 C5 C6 124.9(7) . .
N1 C5 C6 119.3(6) . .
C7 C6 C5 113.6(5) . .
C7 C6 H6A 108.9 . .
C5 C6 H6A 108.9 . .
C7 C6 H6B 108.9 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
C6 C7 C8 121.7(7) . .
C6 C7 C11 125.3(6) . .
C8 C7 C11 113.0(7) . .
C7 C8 C9 124.8(8) . .
C7 C8 H8 117.6 . .
C9 C8 H8 117.6 . .
C10 C9 C8 115.8(6) . .
C10 C9 H9 122.1 . .
C8 C9 H9 122.1 . .
C9 C10 N3 125.3(7) . .
C9 C10 H10 117.3 . .
N3 C10 H10 117.3 . .
N3 C11 C7 124.1(6) . .
N3 C11 H11 118.0 . .
C7 C11 H11 118.0 . .
O6 C12 O5 121.3(5) . .
O6 C12 C13 123.3(6) . .
O5 C12 C13 115.4(5) . .
N4 C13 C14 109.2(5) . .
N4 C13 C12 118.2(6) . .
C14 C13 C12 132.6(5) . .
N5 C14 C13 106.4(5) . .
N5 C14 C15 116.9(6) . .
C13 C14 C15 136.6(5) . .
O7 C15 O8 124.8(6) . .
O7 C15 C14 120.4(6) . .
O8 C15 C14 114.6(5) . .
N4 C16 N5 114.3(4) . .
N4 C16 C17 122.5(5) . .
N5 C16 C17 123.1(5) . .
C16 C17 C18 112.8(5) . .
C16 C17 H17A 109.0 . .
C18 C17 H17A 109.0 . .
C16 C17 H17B 109.0 . .
C18 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
C19 C18 C22 114.1(6) . .
C19 C18 C17 127.6(6) . .
C22 C18 C17 118.1(6) . .
C18 C19 C20 125.7(8) . .
C18 C19 H19 117.1 . .
C20 C19 H19 117.1 . .
C19 C20 C21 110.1(9) . .
C19 C20 H20 124.9 . .
C21 C20 H20 124.9 . .
N6 C21 C20 128.8(6) . .
N6 C21 H21 115.6 . .
C20 C21 H21 115.6 . .
N6 C22 C18 125.5(8) . .
N6 C22 H22 117.2 . .
C18 C22 H22 117.2 . .
O4 Mg1 O2W 93.66(19) 11_654 .
O4 Mg1 O8 173.1(2) 11_654 .
O2W Mg1 O8 92.9(2) . .
O4 Mg1 O1W 88.41(18) 11_654 .
O2W Mg1 O1W 85.6(2) . .
O8 Mg1 O1W 90.07(16) . .
O4 Mg1 N5 97.31(18) 11_654 .
O2W Mg1 N5 168.9(2) . .
O8 Mg1 N5 76.07(17) . .
O1W Mg1 N5 92.8(2) . .
O4 Mg1 N2 77.53(19) 11_654 11_654
O2W Mg1 N2 87.71(18) . 11_654
O8 Mg1 N2 104.78(17) . 11_654
O1W Mg1 N2 164.0(2) . 11_654
N5 Mg1 N2 96.46(17) . 11_654
O4 Mg1 H1WB 68.0 11_654 .
O2W Mg1 H1WB 93.2 . .
O8 Mg1 H1WB 109.6 . .
O1W Mg1 H1WB 21.4 . .
N5 Mg1 H1WB 89.2 . .
N2 Mg1 H1WB 145.5 11_654 .
O4 Mg1 H2WB 114.8 11_654 .
O2W Mg1 H2WB 22.8 . .
O8 Mg1 H2WB 71.4 . .
O1W Mg1 H2WB 78.5 . .
N5 Mg1 H2WB 146.2 . .
N2 Mg1 H2WB 100.4 11_654 .
H1WB Mg1 H2WB 93.2 . .
O3 Mg2 O6 177.03(17) . .
O3 Mg2 O2 93.80(19) . .
O6 Mg2 O2 87.9(2) . .
O3 Mg2 O3W 90.1(2) . .
O6 Mg2 O3W 87.4(2) . .
O2 Mg2 O3W 91.6(2) . .
O3 Mg2 O7 89.10(19) . .
O6 Mg2 O7 89.33(19) . .
O2 Mg2 O7 176.17(18) . .
O3W Mg2 O7 90.9(2) . .
O3 Mg2 N3 90.03(18) . 11_654
O6 Mg2 N3 92.42(17) . 11_654
O2 Mg2 N3 89.83(18) . 11_654
O3W Mg2 N3 178.6(2) . 11_654
O7 Mg2 N3 87.66(17) . 11_654
O3 Mg2 H3WB 78.0 . .
O6 Mg2 H3WB 100.0 . .
O2 Mg2 H3WB 76.6 . .
O3W Mg2 H3WB 20.1 . .
O7 Mg2 H3WB 106.5 . .
N3 Mg2 H3WB 161.1 11_654 .
O5 Mg3 O5 88.51(16) 2_655 3_665
O5 Mg3 O5 88.51(17) 2_655 .
O5 Mg3 O5 88.51(16) 3_665 .
O5 Mg3 N4 93.67(15) 2_655 .
O5 Mg3 N4 165.34(17) 3_665 .
O5 Mg3 N4 77.07(15) . .
O5 Mg3 N4 77.07(15) 2_655 2_655
O5 Mg3 N4 93.68(15) 3_665 2_655
O5 Mg3 N4 165.34(17) . 2_655
N4 Mg3 N4 100.94(17) . 2_655
O5 Mg3 N4 165.34(17) 2_655 3_665
O5 Mg3 N4 77.07(15) 3_665 3_665
O5 Mg3 N4 93.68(15) . 3_665
N4 Mg3 N4 100.95(17) . 3_665
N4 Mg3 N4 100.94(17) 2_655 3_665
O7W Mg4 O4W 88.6(3) . .
O7W Mg4 O1 92.3(2) . .
O4W Mg4 O1 92.5(2) . .
O7W Mg4 O6W 84.9(2) . .
O4W Mg4 O6W 169.9(3) . .
O1 Mg4 O6W 95.5(2) . .
O7W Mg4 O5W 95.1(3) . .
O4W Mg4 O5W 84.2(3) . .
O1 Mg4 O5W 171.9(3) . .
O6W Mg4 O5W 88.6(2) . .
O7W Mg4 N1 167.4(2) . .
O4W Mg4 N1 99.8(3) . .
O1 Mg4 N1 78.0(2) . .
O6W Mg4 N1 87.9(2) . .
O5W Mg4 N1 95.1(3) . .
O7W Mg4 H4WB 97.2 . .
O4W Mg4 H4WB 22.3 . .
O1 Mg4 H4WB 71.7 . .
O6W Mg4 H4WB 167.1 . .
O5W Mg4 H4WB 103.9 . .
N1 Mg4 H4WB 87.6 . .
O7W Mg4 H5WB 102.4 . .
O4W Mg4 H5WB 64.7 . .
O1 Mg4 H5WB 152.1 . .
O6W Mg4 H5WB 109.1 . .
O5W Mg4 H5WB 21.4 . .
N1 Mg4 H5WB 89.7 . .
H4WB Mg4 H5WB 83.0 . .
O7W Mg4 H7WB 19.9 . .
O4W Mg4 H7WB 75.0 . .
O1 Mg4 H7WB 107.0 . .
O6W Mg4 H7WB 96.7 . .
O5W Mg4 H7WB 79.4 . .
N1 Mg4 H7WB 172.7 . .
H4WB Mg4 H7WB 89.0 . .
H5WB Mg4 H7WB 83.4 . .
C5 N1 C2 103.0(5) . .
C5 N1 Mg4 144.6(4) . .
C2 N1 Mg4 111.7(4) . .
C5 N2 C3 105.3(6) . .
C5 N2 Mg1 145.5(5) . 17_644
C3 N2 Mg1 109.0(4) . 17_644
C10 N3 C11 116.9(6) . .
C10 N3 Mg2 124.5(5) . 17_644
C11 N3 Mg2 114.2(5) . 17_644
C16 N4 C13 105.1(5) . .
C16 N4 Mg3 142.8(3) . .
C13 N4 Mg3 110.6(4) . .
C16 N5 C14 104.9(5) . .
C16 N5 Mg1 143.2(3) . .
C14 N5 Mg1 111.7(4) . .
C21 N6 C22 115.6(7) . .
C1 O1 Mg4 116.1(4) . .
C1 O2 Mg2 138.8(4) . .
C4 O3 Mg2 141.3(4) . .
C4 O4 Mg1 119.0(3) . 17_644
C12 O5 Mg3 117.9(3) . .
C12 O6 Mg2 137.4(4) . .
C15 O7 Mg2 133.0(3) . .
C15 O8 Mg1 120.6(4) . .
Mg1 O1W H1WA 157.0 . .
Mg1 O1W H1WB 92.4 . .
H1WA O1W H1WB 110.1 . .
Mg1 O2W H2WA 165.5 . .
Mg1 O2W H2WB 84.9 . .
H2WA O2W H2WB 109.6 . .
Mg2 O3W H3WA 145.3 . .
Mg2 O3W H3WB 100.7 . .
H3WA O3W H3WB 110.2 . .
Mg4 O4W H4WA 163.2 . .
Mg4 O4W H4WB 86.0 . .
H4WA O4W H4WB 110.7 . .
Mg4 O5W H5WA 159.4 . .
Mg4 O5W H5WB 90.8 . .
H5WA O5W H5WB 109.8 . .
Mg4 O6W H6WA 128.5 . .
Mg4 O6W H6WB 122.0 . .
H6WA O6W H6WB 109.4 . .
Mg4 O7W H7WA 146.2 . .
Mg4 O7W H7WB 104.6 . .
H7WA O7W H7WB 109.1 . .
O10 S1 O10 86.3(3) . 2_655
O10 S1 O10 86.3(3) . 3_665
O10 S1 O10 86.3(3) 2_655 3_665
O10 S1 O9 104.6(3) . 2_655
O10 S1 O9 81.2(3) 2_655 2_655
O10 S1 O9 162.7(3) 3_665 2_655
O10 S1 O9 81.2(3) . .
O10 S1 O9 162.7(3) 2_655 .
O10 S1 O9 104.6(3) 3_665 .
O9 S1 O9 90.6(3) 2_655 .
O10 S1 O9 162.7(3) . 3_665
O10 S1 O9 104.6(3) 2_655 3_665
O10 S1 O9 81.2(3) 3_665 3_665
O9 S1 O9 90.5(3) 2_655 3_665
O9 S1 O9 90.6(3) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.255(7) .
C1 O1 1.313(8) .
C1 C2 1.483(10) .
C2 C3 1.388(10) .
C2 N1 1.388(7) .
C3 N2 1.401(8) .
C3 C4 1.453(8) .
C4 O4 1.274(9) .
C4 O3 1.283(7) .
C5 N2 1.303(8) .
C5 N1 1.346(10) .
C5 C6 1.525(9) .
C6 C7 1.382(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.404(8) .
C7 C11 1.445(12) .
C8 C9 1.453(11) .
C8 H8 0.9300 .
C9 C10 1.342(12) .
C9 H9 0.9300 .
C10 N3 1.391(8) .
C10 H10 0.9300 .
C11 N3 1.402(9) .
C11 H11 0.9300 .
C12 O6 1.259(7) .
C12 O5 1.287(8) .
C12 C13 1.452(8) .
C13 N4 1.373(7) .
C13 C14 1.430(10) .
C14 N5 1.411(7) .
C14 C15 1.449(9) .
C15 O7 1.241(6) .
C15 O8 1.246(7) .
C16 N4 1.356(7) .
C16 N5 1.360(8) .
C16 C17 1.492(7) .
C17 C18 1.528(8) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.335(11) .
C18 C22 1.412(10) .
C19 C20 1.381(10) .
C19 H19 0.9300 .
C20 C21 1.485(14) .
C20 H20 0.9300 .
C21 N6 1.214(12) .
C21 H21 0.9300 .
C22 N6 1.343(8) .
C22 H22 0.9300 .
Mg1 O4 2.057(4) 11_654
Mg1 O2W 2.062(6) .
Mg1 O8 2.102(4) .
Mg1 O1W 2.128(5) .
Mg1 N5 2.132(6) .
Mg1 N2 2.217(6) 11_654
Mg1 H1WB 2.3217 .
Mg1 H2WB 2.1569 .
Mg2 O3 1.989(5) .
Mg2 O6 2.001(5) .
Mg2 O2 2.055(4) .
Mg2 O3W 2.086(4) .
Mg2 O7 2.109(4) .
Mg2 N3 2.185(7) 11_654
Mg2 H3WB 2.3858 .
Mg3 O5 2.095(4) 2_655
Mg3 O5 2.095(4) 3_665
Mg3 O5 2.095(4) .
Mg3 N4 2.165(5) .
Mg3 N4 2.165(5) 2_655
Mg3 N4 2.165(5) 3_665
Mg4 O7W 2.052(7) .
Mg4 O4W 2.058(6) .
Mg4 O1 2.071(5) .
Mg4 O6W 2.084(5) .
Mg4 O5W 2.099(6) .
Mg4 N1 2.141(6) .
Mg4 H4WB 2.1629 .
Mg4 H5WB 2.2670 .
Mg4 H7WB 2.4103 .
N2 Mg1 2.217(6) 17_644
N3 Mg2 2.186(6) 17_644
O4 Mg1 2.058(4) 17_644
O1W H1WA 0.8285 .
O1W H1WB 0.8462 .
O2W H2WA 0.8393 .
O2W H2WB 0.8407 .
O3W H3WA 0.8402 .
O3W H3WB 0.8334 .
O4W H4WA 0.8455 .
O4W H4WB 0.8227 .
O5W H5WA 0.8499 .
O5W H5WB 0.8276 .
O6W H6WA 0.8479 .
O6W H6WB 0.8340 .
O7W H7WA 0.8377 .
O7W H7WB 0.8476 .
S1 O10 2.015(8) .
S1 O10 2.015(8) 2_655
S1 O10 2.015(8) 3_665
S1 O9 2.022(6) 2_655
S1 O9 2.022(6) .
S1 O9 2.022(6) 3_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_4
O2 C1 C2 C3 -4.1(9) .
O1 C1 C2 C3 -179.7(5) .
O2 C1 C2 N1 -179.0(5) .
O1 C1 C2 N1 5.3(7) .
N1 C2 C3 N2 -4.9(6) .
C1 C2 C3 N2 180.0(5) .
N1 C2 C3 C4 -173.6(6) .
C1 C2 C3 C4 11.2(11) .
C2 C3 C4 O4 169.3(6) .
N2 C3 C4 O4 1.4(7) .
C2 C3 C4 O3 -13.3(10) .
N2 C3 C4 O3 178.9(4) .
N2 C5 C6 C7 76.6(8) .
N1 C5 C6 C7 -102.6(8) .
C5 C6 C7 C8 50.9(10) .
C5 C6 C7 C11 -129.2(7) .
C6 C7 C8 C9 -176.3(7) .
C11 C7 C8 C9 3.9(11) .
C7 C8 C9 C10 -3.5(12) .
C8 C9 C10 N3 1.2(11) .
C6 C7 C11 N3 177.8(7) .
C8 C7 C11 N3 -2.3(10) .
O6 C12 C13 N4 179.2(5) .
O5 C12 C13 N4 -3.5(7) .
O6 C12 C13 C14 0.9(9) .
O5 C12 C13 C14 178.2(5) .
N4 C13 C14 N5 2.6(6) .
C12 C13 C14 N5 -179.0(5) .
N4 C13 C14 C15 180.0(6) .
C12 C13 C14 C15 -1.6(11) .
N5 C14 C15 O7 -175.0(5) .
C13 C14 C15 O7 7.8(10) .
N5 C14 C15 O8 -0.6(7) .
C13 C14 C15 O8 -177.7(6) .
N4 C16 C17 C18 85.9(7) .
N5 C16 C17 C18 -98.5(6) .
C16 C17 C18 C19 21.6(11) .
C16 C17 C18 C22 -162.0(7) .
C22 C18 C19 C20 2.6(14) .
C17 C18 C19 C20 179.1(9) .
C18 C19 C20 C21 -0.8(15) .
C19 C20 C21 N6 -0.3(16) .
C19 C18 C22 N6 -3.8(13) .
C17 C18 C22 N6 179.3(8) .
N2 C5 N1 C2 -2.4(6) .
C6 C5 N1 C2 176.8(5) .
N2 C5 N1 Mg4 165.9(4) .
C6 C5 N1 Mg4 -14.9(9) .
C3 C2 N1 C5 4.4(5) .
C1 C2 N1 C5 -179.3(4) .
C3 C2 N1 Mg4 -168.3(3) .
C1 C2 N1 Mg4 7.9(5) .
N1 C5 N2 C3 -0.5(6) .
C6 C5 N2 C3 -179.7(5) .
N1 C5 N2 Mg1 173.6(4) 17_644
C6 C5 N2 Mg1 -5.6(10) 17_644
C2 C3 N2 C5 3.3(5) .
C4 C3 N2 C5 174.4(5) .
C2 C3 N2 Mg1 -173.2(3) 17_644
C4 C3 N2 Mg1 -2.1(5) 17_644
C9 C10 N3 C11 0.2(11) .
C9 C10 N3 Mg2 155.1(6) 17_644
C7 C11 N3 C10 0.4(10) .
C7 C11 N3 Mg2 -157.1(6) 17_644
N5 C16 N4 C13 3.2(5) .
C17 C16 N4 C13 179.2(4) .
N5 C16 N4 Mg3 166.9(4) .
C17 C16 N4 Mg3 -17.2(8) .
C14 C13 N4 C16 -3.5(5) .
C12 C13 N4 C16 177.9(4) .
C14 C13 N4 Mg3 -173.0(3) .
C12 C13 N4 Mg3 8.3(5) .
N4 C16 N5 C14 -1.6(5) .
C17 C16 N5 C14 -177.5(5) .
N4 C16 N5 Mg1 -175.3(4) .
C17 C16 N5 Mg1 8.8(9) .
C13 C14 N5 C16 -0.6(5) .
C15 C14 N5 C16 -178.6(4) .
C13 C14 N5 Mg1 175.3(3) .
C15 C14 N5 Mg1 -2.7(6) .
C20 C21 N6 C22 -0.7(16) .
C18 C22 N6 C21 2.9(14) .
O2 C1 O1 Mg4 167.7(4) .
C2 C1 O1 Mg4 -16.6(6) .
O1 C1 O2 Mg2 -158.7(4) .
C2 C1 O2 Mg2 25.9(9) .
O4 C4 O3 Mg2 160.0(4) .
C3 C4 O3 Mg2 -17.3(8) .
O3 C4 O4 Mg1 -177.4(4) 17_644
C3 C4 O4 Mg1 0.1(6) 17_644
O6 C12 O5 Mg3 173.6(4) .
C13 C12 O5 Mg3 -3.8(6) .
O5 C12 O6 Mg2 -142.6(5) .
C13 C12 O6 Mg2 34.5(8) .
O8 C15 O7 Mg2 139.8(5) .
C14 C15 O7 Mg2 -46.3(8) .
O7 C15 O8 Mg1 178.0(4) .
C14 C15 O8 Mg1 3.8(6) .
