#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:33:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179146 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/07/4310779.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_4310779
loop_
_publ_author_name
'Hongshan He'
'Douglas P. Linder'
'Kenton R. Rodgers'
'Indrani Chakraborty'
'Atta M. Arif'
_publ_section_title
;
 A Thiazole-containing Tripodal Ligand: Synthesis, Characterization, and
 Interactions with Metal Ions and Matrix Metalloproteinases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2392
_journal_page_last               2401
_journal_paper_doi               10.1021/ic034811q
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H21 Cl2 Mg N7 O8 S3'
_chemical_formula_weight         654.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3245(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5444(4)
_cell_length_b                   8.9090(1)
_cell_length_c                   17.8894(5)
_cell_measurement_reflns_used    5647
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     2625.41(10)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10664
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.9453
_exptl_absorpt_correction_T_min  0.8479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'pale yellow'
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0349
_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)+(0.0384P)²+1.5521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                4885
_reflns_number_total             5997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034811qsi20031210_011703_4.cif
_cod_data_source_block           5:[Mg(Tatren)](ClO4)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               4310779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.25544(4) 0.49610(7) 0.00776(3) 0.01606(14) Uani 1 1 d . . .
Cl1 Cl 0.05306(3) 0.60622(6) 0.38810(3) 0.02331(12) Uani 1 1 d . . .
Cl2 Cl 0.38991(3) 0.98501(5) 0.19554(3) 0.02240(11) Uani 1 1 d . . .
S1 S 0.05686(3) 0.33301(6) -0.16993(3) 0.02432(12) Uani 1 1 d . . .
S2 S 0.33350(3) 0.96970(5) -0.06168(3) 0.02589(13) Uani 1 1 d . . .
S3 S 0.49174(3) 0.25439(6) -0.04386(3) 0.02269(12) Uani 1 1 d . . .
O1 O 0.13397(10) 0.5468(2) 0.39942(12) 0.0498(5) Uani 1 1 d . . .
O2 O -0.00493(10) 0.48758(17) 0.39724(10) 0.0351(4) Uani 1 1 d . . .
O3 O 0.03892(11) 0.6664(2) 0.31376(9) 0.0410(4) Uani 1 1 d . . .
O4 O 0.04369(11) 0.7236(2) 0.44135(9) 0.0412(4) Uani 1 1 d . . .
O5 O 0.44347(11) 0.8990(2) 0.24695(9) 0.0443(4) Uani 1 1 d . . .
O6 O 0.42064(16) 1.1339(2) 0.19471(13) 0.0698(7) Uani 1 1 d . . .
O7 O 0.38756(12) 0.9178(3) 0.12351(10) 0.0579(6) Uani 1 1 d . . .
O8 O 0.31075(10) 0.9881(2) 0.22128(10) 0.0495(5) Uani 1 1 d . . .
N1 N 0.21257(10) 0.47674(18) 0.16254(9) 0.0202(3) Uani 1 1 d . . .
N2 N 0.17511(10) 0.30887(18) 0.03154(9) 0.0198(3) Uani 1 1 d . . .
N3 N 0.17246(9) 0.47362(17) -0.09521(9) 0.0187(3) Uani 1 1 d . . .
N4 N 0.20282(9) 0.69880(18) 0.05237(9) 0.0189(3) Uani 1 1 d . . .
N5 N 0.31296(9) 0.68734(17) -0.04936(8) 0.0167(3) Uani 1 1 d . . .
N6 N 0.35828(9) 0.46197(18) 0.09525(9) 0.0182(3) Uani 1 1 d . . .
N7 N 0.34710(9) 0.35882(17) -0.04808(9) 0.0179(3) Uani 1 1 d . . .
C1 C 0.15270(13) 0.3557(2) 0.16136(12) 0.0243(4) Uani 1 1 d . . .
C2 C 0.17231(14) 0.2359(2) 0.10481(11) 0.0248(4) Uani 1 1 d . . .
C3 C 0.12135(12) 0.2738(2) -0.02153(11) 0.0214(4) Uani 1 1 d . . .
C4 C 0.12139(11) 0.3602(2) -0.09106(10) 0.0193(4) Uani 1 1 d . . .
C5 C 0.16022(12) 0.5424(2) -0.16362(11) 0.0233(4) Uani 1 1 d . . .
C6 C 0.09979(13) 0.4820(2) -0.21137(12) 0.0236(4) Uani 1 1 d . . .
C7 C 0.17995(13) 0.6251(2) 0.17910(12) 0.0240(4) Uani 1 1 d . . .
C8 C 0.14252(12) 0.6982(3) 0.10727(12) 0.0242(4) Uani 1 1 d . . .
C9 C 0.23031(12) 0.8227(2) 0.03167(11) 0.0199(4) Uani 1 1 d . . .
C10 C 0.29076(11) 0.8172(2) -0.02353(10) 0.0175(4) Uani 1 1 d . . .
C11 C 0.36571(11) 0.7079(2) -0.10369(11) 0.0205(4) Uani 1 1 d . . .
C12 C 0.38400(13) 0.8538(2) -0.11748(12) 0.0246(4) Uani 1 1 d . . .
C13 C 0.28793(12) 0.4415(2) 0.20808(11) 0.0224(4) Uani 1 1 d . . .
C14 C 0.36003(12) 0.5116(2) 0.17366(11) 0.0222(4) Uani 1 1 d . . .
C15 C 0.41649(11) 0.3820(2) 0.07624(11) 0.0185(4) Uani 1 1 d . . .
C16 C 0.41296(11) 0.3335(2) -0.00214(10) 0.0180(4) Uani 1 1 d . . .
C17 C 0.35982(13) 0.3173(2) -0.11973(11) 0.0210(4) Uani 1 1 d . . .
C18 C 0.43427(13) 0.2593(2) -0.12852(11) 0.0222(4) Uani 1 1 d . . .
H1A H 0.1005(15) 0.406(3) 0.1461(13) 0.032(6) Uiso 1 1 d . . .
H1B H 0.1538(13) 0.310(2) 0.2125(12) 0.023(6) Uiso 1 1 d . . .
H2A H 0.1330(15) 0.155(3) 0.1035(14) 0.036(7) Uiso 1 1 d . . .
H2B H 0.2298(14) 0.190(2) 0.1194(12) 0.025(6) Uiso 1 1 d . . .
H3 H 0.0814(13) 0.199(3) -0.0187(12) 0.023(6) Uiso 1 1 d . . .
H5 H 0.1919(14) 0.628(3) -0.1733(12) 0.024(6) Uiso 1 1 d . . .
H6 H 0.0822(15) 0.512(3) -0.2600(14) 0.033(7) Uiso 1 1 d . . .
H7A H 0.1407(14) 0.624(2) 0.2140(13) 0.025(6) Uiso 1 1 d . . .
H7B H 0.2239(13) 0.689(2) 0.1984(12) 0.019(5) Uiso 1 1 d . . .
H8A H 0.1245(14) 0.798(3) 0.1174(13) 0.031(6) Uiso 1 1 d . . .
H8B H 0.0982(15) 0.640(3) 0.0870(13) 0.028(6) Uiso 1 1 d . . .
H9 H 0.2115(14) 0.912(3) 0.0474(13) 0.028(6) Uiso 1 1 d . . .
H11 H 0.3850(13) 0.621(3) -0.1278(12) 0.024(6) Uiso 1 1 d . . .
H12 H 0.4201(15) 0.890(3) -0.1526(14) 0.035(7) Uiso 1 1 d . . .
H13A H 0.2974(13) 0.338(3) 0.2095(12) 0.021(6) Uiso 1 1 d . . .
H13B H 0.2867(13) 0.474(2) 0.2602(13) 0.021(5) Uiso 1 1 d . . .
H14A H 0.4103(15) 0.482(3) 0.2020(14) 0.031(6) Uiso 1 1 d . . .
H14B H 0.3539(13) 0.625(3) 0.1711(12) 0.027(6) Uiso 1 1 d . . .
H15 H 0.4606(14) 0.354(3) 0.1110(13) 0.027(6) Uiso 1 1 d . . .
H17 H 0.3163(14) 0.333(2) -0.1570(12) 0.022(6) Uiso 1 1 d . . .
H18 H 0.4550(13) 0.223(2) -0.1738(13) 0.025(6) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N4 Mg1 N2 106.71(6) . . ?
N4 Mg1 N3 98.16(6) . . ?
N2 Mg1 N3 75.62(6) . . ?
N4 Mg1 N6 99.24(6) . . ?
N2 Mg1 N6 101.36(6) . . ?
N3 Mg1 N6 162.46(7) . . ?
N4 Mg1 N5 74.88(6) . . ?
N2 Mg1 N5 162.51(6) . . ?
N3 Mg1 N5 86.90(6) . . ?
N6 Mg1 N5 95.47(6) . . ?
N4 Mg1 N7 156.51(6) . . ?
N2 Mg1 N7 96.76(6) . . ?
N3 Mg1 N7 88.44(6) . . ?
N6 Mg1 N7 74.65(6) . . ?
N5 Mg1 N7 83.04(6) . . ?
O4 Cl1 O3 109.00(11) . . ?
O4 Cl1 O1 109.40(11) . . ?
O3 Cl1 O1 109.79(12) . . ?
O4 Cl1 O2 110.14(10) . . ?
O3 Cl1 O2 108.99(10) . . ?
O1 Cl1 O2 109.51(11) . . ?
O7 Cl2 O6 111.35(14) . . ?
O7 Cl2 O8 110.64(12) . . ?
O6 Cl2 O8 108.96(14) . . ?
O7 Cl2 O5 108.65(12) . . ?
O6 Cl2 O5 107.71(14) . . ?
O8 Cl2 O5 109.47(11) . . ?
C4 S1 C6 89.72(10) . . ?
C10 S2 C12 89.76(10) . . ?
C18 S3 C16 89.56(10) . . ?
C13 N1 C1 113.04(16) . . ?
C13 N1 C7 113.10(16) . . ?
C1 N1 C7 113.92(16) . . ?
C3 N2 C2 118.53(17) . . ?
C3 N2 Mg1 115.67(14) . . ?
C2 N2 Mg1 125.35(13) . . ?
C4 N3 C5 110.51(16) . . ?
C4 N3 Mg1 111.97(12) . . ?
C5 N3 Mg1 137.49(13) . . ?
C9 N4 C8 119.12(17) . . ?
C9 N4 Mg1 116.63(13) . . ?
C8 N4 Mg1 124.14(13) . . ?
C10 N5 C11 110.35(16) . . ?
C10 N5 Mg1 111.43(12) . . ?
C11 N5 Mg1 138.22(13) . . ?
C15 N6 C14 118.46(16) . . ?
C15 N6 Mg1 116.00(13) . . ?
C14 N6 Mg1 125.26(12) . . ?
C16 N7 C17 110.28(16) . . ?
C16 N7 Mg1 111.52(12) . . ?
C17 N7 Mg1 136.91(13) . . ?
N1 C1 C2 109.87(16) . . ?
N1 C1 H1A 104.2(14) . . ?
C2 C1 H1A 111.5(14) . . ?
N1 C1 H1B 109.4(12) . . ?
C2 C1 H1B 109.6(13) . . ?
H1A C1 H1B 112.2(18) . . ?
N2 C2 C1 107.97(16) . . ?
N2 C2 H2A 112.6(15) . . ?
C1 C2 H2A 110.5(15) . . ?
N2 C2 H2B 106.9(12) . . ?
C1 C2 H2B 110.5(12) . . ?
H2A C2 H2B 108.2(19) . . ?
N2 C3 C4 116.62(18) . . ?
N2 C3 H3 125.2(13) . . ?
C4 C3 H3 118.2(13) . . ?
N3 C4 C3 119.99(17) . . ?
N3 C4 S1 114.56(14) . . ?
C3 C4 S1 125.39(15) . . ?
C6 C5 N3 115.00(19) . . ?
C6 C5 H5 125.9(14) . . ?
N3 C5 H5 119.0(14) . . ?
C5 C6 S1 110.21(16) . . ?
C5 C6 H6 128.4(15) . . ?
S1 C6 H6 121.4(15) . . ?
N1 C7 C8 110.11(17) . . ?
N1 C7 H7A 114.7(14) . . ?
C8 C7 H7A 108.1(14) . . ?
N1 C7 H7B 109.1(13) . . ?
C8 C7 H7B 106.4(13) . . ?
H7A C7 H7B 108.1(18) . . ?
N4 C8 C7 108.61(16) . . ?
N4 C8 H8A 111.4(14) . . ?
C7 C8 H8A 110.3(14) . . ?
N4 C8 H8B 107.3(14) . . ?
C7 C8 H8B 109.3(14) . . ?
H8A C8 H8B 109.8(19) . . ?
N4 C9 C10 117.04(17) . . ?
N4 C9 H9 122.0(15) . . ?
C10 C9 H9 120.8(15) . . ?
N5 C10 C9 119.73(16) . . ?
N5 C10 S2 114.99(14) . . ?
C9 C10 S2 125.22(14) . . ?
C12 C11 N5 114.87(18) . . ?
C12 C11 H11 127.1(13) . . ?
N5 C11 H11 118.1(13) . . ?
C11 C12 S2 110.01(16) . . ?
C11 C12 H12 127.1(15) . . ?
S2 C12 H12 122.9(15) . . ?
N1 C13 C14 110.24(16) . . ?
N1 C13 H13A 111.1(13) . . ?
C14 C13 H13A 106.2(13) . . ?
N1 C13 H13B 112.0(13) . . ?
C14 C13 H13B 110.3(13) . . ?
H13A C13 H13B 106.7(18) . . ?
N6 C14 C13 108.37(16) . . ?
N6 C14 H14A 110.9(14) . . ?
C13 C14 H14A 110.0(14) . . ?
N6 C14 H14B 105.3(13) . . ?
C13 C14 H14B 110.3(13) . . ?
H14A C14 H14B 111.8(19) . . ?
N6 C15 C16 117.29(17) . . ?
N6 C15 H15 122.1(14) . . ?
C16 C15 H15 120.6(14) . . ?
N7 C16 C15 120.18(17) . . ?
N7 C16 S3 114.58(14) . . ?
C15 C16 S3 125.09(14) . . ?
C18 C17 N7 115.53(18) . . ?
C18 C17 H17 127.9(13) . . ?
N7 C17 H17 116.6(13) . . ?
C17 C18 S3 110.02(15) . . ?
C17 C18 H18 128.5(13) . . ?
S3 C18 H18 121.5(13) . . ?
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 N4 2.1875(17) . ?
Mg1 N2 2.1988(17) . ?
Mg1 N3 2.2020(17) . ?
Mg1 N6 2.2231(17) . ?
Mg1 N5 2.2434(16) . ?
Mg1 N7 2.2527(17) . ?
Cl1 O4 1.4325(17) . ?
Cl1 O3 1.4328(16) . ?
Cl1 O1 1.4363(17) . ?
Cl1 O2 1.4469(15) . ?
Cl2 O7 1.4182(17) . ?
Cl2 O6 1.4209(19) . ?
Cl2 O8 1.4283(17) . ?
Cl2 O5 1.4375(17) . ?
S1 C4 1.7057(19) . ?
S1 C6 1.707(2) . ?
S2 C10 1.7030(18) . ?
S2 C12 1.707(2) . ?
S3 C18 1.712(2) . ?
S3 C16 1.7127(19) . ?
N1 C13 1.459(3) . ?
N1 C1 1.463(3) . ?
N1 C7 1.468(3) . ?
N2 C3 1.278(3) . ?
N2 C2 1.468(2) . ?
N3 C4 1.324(2) . ?
N3 C5 1.367(3) . ?
N4 C9 1.262(3) . ?
N4 C8 1.463(2) . ?
N5 C10 1.311(2) . ?
N5 C11 1.377(2) . ?
N6 C15 1.269(2) . ?
N6 C14 1.469(2) . ?
N7 C16 1.322(2) . ?
N7 C17 1.369(2) . ?
C1 C2 1.526(3) . ?
C1 H1A 0.99(2) . ?
C1 H1B 1.00(2) . ?
C2 H2A 0.97(3) . ?
C2 H2B 1.04(2) . ?
C3 C4 1.463(3) . ?
C3 H3 0.94(2) . ?
C5 C6 1.364(3) . ?
C5 H5 0.95(2) . ?
C6 H6 0.93(3) . ?
C7 C8 1.521(3) . ?
C7 H7A 0.94(2) . ?
C7 H7B 0.96(2) . ?
C8 H8A 0.96(3) . ?
C8 H8B 0.94(2) . ?
C9 C10 1.470(3) . ?
C9 H9 0.91(2) . ?
C11 C12 1.362(3) . ?
C11 H11 0.96(2) . ?
C12 H12 0.96(3) . ?
C13 C14 1.526(3) . ?
C13 H13A 0.93(2) . ?
C13 H13B 0.98(2) . ?
C14 H14A 0.97(2) . ?
C14 H14B 1.02(2) . ?
C15 C16 1.463(3) . ?
C15 H15 0.95(2) . ?
C17 C18 1.358(3) . ?
C17 H17 0.94(2) . ?
C18 H18 0.96(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Mg1 N2 C3 94.99(15) . . . . ?
N3 Mg1 N2 C3 0.63(14) . . . . ?
N6 Mg1 N2 C3 -161.64(14) . . . . ?
N5 Mg1 N2 C3 2.3(3) . . . . ?
N7 Mg1 N2 C3 -86.00(15) . . . . ?
N4 Mg1 N2 C2 -77.20(16) . . . . ?
N3 Mg1 N2 C2 -171.56(17) . . . . ?
N6 Mg1 N2 C2 26.17(17) . . . . ?
N5 Mg1 N2 C2 -169.88(19) . . . . ?
N7 Mg1 N2 C2 101.80(16) . . . . ?
N4 Mg1 N3 C4 -107.70(13) . . . . ?
N2 Mg1 N3 C4 -2.45(13) . . . . ?
N6 Mg1 N3 C4 79.7(3) . . . . ?
N5 Mg1 N3 C4 178.06(13) . . . . ?
N7 Mg1 N3 C4 94.94(13) . . . . ?
N4 Mg1 N3 C5 74.5(2) . . . . ?
N2 Mg1 N3 C5 179.7(2) . . . . ?
N6 Mg1 N3 C5 -98.1(3) . . . . ?
N5 Mg1 N3 C5 0.2(2) . . . . ?
N7 Mg1 N3 C5 -82.9(2) . . . . ?
N2 Mg1 N4 C9 -166.32(14) . . . . ?
N3 Mg1 N4 C9 -88.97(15) . . . . ?
N6 Mg1 N4 C9 88.78(15) . . . . ?
N5 Mg1 N4 C9 -4.44(14) . . . . ?
N7 Mg1 N4 C9 16.2(3) . . . . ?
N2 Mg1 N4 C8 17.57(16) . . . . ?
N3 Mg1 N4 C8 94.93(15) . . . . ?
N6 Mg1 N4 C8 -87.32(15) . . . . ?
N5 Mg1 N4 C8 179.46(16) . . . . ?
N7 Mg1 N4 C8 -159.95(16) . . . . ?
N4 Mg1 N5 C10 4.47(12) . . . . ?
N2 Mg1 N5 C10 102.2(2) . . . . ?
N3 Mg1 N5 C10 103.79(13) . . . . ?
N6 Mg1 N5 C10 -93.64(13) . . . . ?
N7 Mg1 N5 C10 -167.41(13) . . . . ?
N4 Mg1 N5 C11 -176.19(19) . . . . ?
N2 Mg1 N5 C11 -78.5(3) . . . . ?
N3 Mg1 N5 C11 -76.87(19) . . . . ?
N6 Mg1 N5 C11 85.70(19) . . . . ?
N7 Mg1 N5 C11 11.93(18) . . . . ?
N4 Mg1 N6 C15 -158.98(14) . . . . ?
N2 Mg1 N6 C15 91.77(14) . . . . ?
N3 Mg1 N6 C15 13.6(3) . . . . ?
N5 Mg1 N6 C15 -83.45(14) . . . . ?
N7 Mg1 N6 C15 -2.22(13) . . . . ?
N4 Mg1 N6 C14 27.24(16) . . . . ?
N2 Mg1 N6 C14 -82.01(15) . . . . ?
N3 Mg1 N6 C14 -160.2(2) . . . . ?
N5 Mg1 N6 C14 102.78(15) . . . . ?
N7 Mg1 N6 C14 -175.99(16) . . . . ?
N4 Mg1 N7 C16 76.0(2) . . . . ?
N2 Mg1 N7 C16 -101.57(13) . . . . ?
N3 Mg1 N7 C16 -176.89(13) . . . . ?
N6 Mg1 N7 C16 -1.61(12) . . . . ?
N5 Mg1 N7 C16 96.04(13) . . . . ?
N4 Mg1 N7 C17 -89.2(2) . . . . ?
N2 Mg1 N7 C17 93.23(19) . . . . ?
N3 Mg1 N7 C17 17.91(19) . . . . ?
N6 Mg1 N7 C17 -166.80(19) . . . . ?
N5 Mg1 N7 C17 -69.16(18) . . . . ?
C13 N1 C1 C2 -80.9(2) . . . . ?
C7 N1 C1 C2 148.16(17) . . . . ?
C3 N2 C2 C1 -114.0(2) . . . . ?
Mg1 N2 C2 C1 58.0(2) . . . . ?
N1 C1 C2 N2 -56.3(2) . . . . ?
C2 N2 C3 C4 173.94(17) . . . . ?
Mg1 N2 C3 C4 1.2(2) . . . . ?
C5 N3 C4 C3 -177.54(17) . . . . ?
Mg1 N3 C4 C3 4.0(2) . . . . ?
C5 N3 C4 S1 0.0(2) . . . . ?
Mg1 N3 C4 S1 -178.41(9) . . . . ?
N2 C3 C4 N3 -3.7(3) . . . . ?
N2 C3 C4 S1 179.06(15) . . . . ?
C6 S1 C4 N3 -0.21(16) . . . . ?
C6 S1 C4 C3 177.20(18) . . . . ?
C4 N3 C5 C6 0.3(3) . . . . ?
Mg1 N3 C5 C6 178.10(15) . . . . ?
N3 C5 C6 S1 -0.4(2) . . . . ?
C4 S1 C6 C5 0.33(16) . . . . ?
C13 N1 C7 C8 142.94(17) . . . . ?
C1 N1 C7 C8 -86.2(2) . . . . ?
C9 N4 C8 C7 -114.1(2) . . . . ?
Mg1 N4 C8 C7 61.9(2) . . . . ?
N1 C7 C8 N4 -53.6(2) . . . . ?
C8 N4 C9 C10 179.98(17) . . . . ?
Mg1 N4 C9 C10 3.7(2) . . . . ?
C11 N5 C10 C9 176.09(16) . . . . ?
Mg1 N5 C10 C9 -4.4(2) . . . . ?
C11 N5 C10 S2 -1.2(2) . . . . ?
Mg1 N5 C10 S2 178.29(8) . . . . ?
N4 C9 C10 N5 0.7(3) . . . . ?
N4 C9 C10 S2 177.72(14) . . . . ?
C12 S2 C10 N5 0.86(15) . . . . ?
C12 S2 C10 C9 -176.31(17) . . . . ?
C10 N5 C11 C12 1.1(2) . . . . ?
Mg1 N5 C11 C12 -178.26(14) . . . . ?
N5 C11 C12 S2 -0.5(2) . . . . ?
C10 S2 C12 C11 -0.20(16) . . . . ?
C1 N1 C13 C14 145.80(17) . . . . ?
C7 N1 C13 C14 -82.9(2) . . . . ?
C15 N6 C14 C13 -116.25(19) . . . . ?
Mg1 N6 C14 C13 57.4(2) . . . . ?
N1 C13 C14 N6 -54.5(2) . . . . ?
C14 N6 C15 C16 179.69(16) . . . . ?
Mg1 N6 C15 C16 5.5(2) . . . . ?
C17 N7 C16 C15 174.30(16) . . . . ?
Mg1 N7 C16 C15 5.0(2) . . . . ?
C17 N7 C16 S3 -1.5(2) . . . . ?
Mg1 N7 C16 S3 -170.74(9) . . . . ?
N6 C15 C16 N7 -7.4(3) . . . . ?
N6 C15 C16 S3 167.93(14) . . . . ?
C18 S3 C16 N7 1.45(15) . . . . ?
C18 S3 C16 C15 -174.07(17) . . . . ?
C16 N7 C17 C18 0.7(2) . . . . ?
Mg1 N7 C17 C18 165.99(14) . . . . ?
N7 C17 C18 S3 0.4(2) . . . . ?
C16 S3 C18 C17 -0.99(15) . . . . ?
