#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002563.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_7002563
loop_
_publ_author_name
'Chen, Ming-Tsz'
'Chang, Ping-Jung'
'Huang, Chi-An'
'Peng, Kuo-Fu'
'Chen, Chi-Tien'
_publ_section_title
;
 Magnesium complexes containing bis-amido-oxazolinate ligands as
 efficient catalysts for ring opening polymerisation of l-lactide
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              9068
_journal_page_last               9074
_journal_paper_doi               10.1039/b907549f
_journal_year                    2009
_chemical_formula_sum            'C36 H38 Mg N4 O2 S2'
_chemical_formula_weight         647.13
_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                 104.7110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4198(14)
_cell_length_b                   19.5089(14)
_cell_length_c                   18.2249(13)
_cell_measurement_reflns_used    10149
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.484
_cell_measurement_theta_min      2.42
_cell_volume                     6678.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37384
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpied
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         13084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0418
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                8711
_reflns_number_total             13084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907549f.txt
_cod_data_source_block           compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P21/c
_cod_database_code               7002563
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 0.04153(4) 0.34595(4) 0.76699(4) 0.03756(17) Uani 1 1 d . . .
Mg2 Mg 0.53552(3) 0.32923(3) 0.74488(3) 0.03080(16) Uani 1 1 d . . .
O1 O 0.19226(10) 0.28598(10) 0.64363(10) 0.0712(5) Uani 1 1 d . . .
O2 O 0.12639(10) 0.51214(9) 0.91527(10) 0.0707(5) Uani 1 1 d . . .
S1 S -0.00513(3) 0.31857(3) 0.90091(3) 0.04991(16) Uani 1 1 d . . .
S2 S -0.09047(3) 0.28551(3) 0.69558(4) 0.05407(17) Uani 1 1 d . . .
N1 N 0.10121(9) 0.32823(9) 0.68470(10) 0.0428(4) Uani 1 1 d . . .
N2 N 0.07067(9) 0.24624(9) 0.80535(10) 0.0427(4) Uani 1 1 d . . .
N3 N 0.10801(9) 0.42017(10) 0.83843(10) 0.0441(5) Uani 1 1 d . . .
N4 N -0.03637(9) 0.42345(9) 0.73351(10) 0.0405(4) Uani 1 1 d . . .
N5 N 0.58183(9) 0.40251(8) 0.68245(9) 0.0346(4) Uani 1 1 d . . .
N6 N 0.47131(8) 0.40798(8) 0.76679(8) 0.0328(4) Uani 1 1 d . . .
N7 N 0.62680(9) 0.31081(8) 0.83577(9) 0.0354(4) Uani 1 1 d . . .
N8 N 0.54592(8) 0.22873(8) 0.70986(9) 0.0342(4) Uani 1 1 d . . .
C1 C 0.13462(11) 0.21512(11) 0.80620(13) 0.0429(5) Uani 1 1 d . . .
C2 C 0.16368(13) 0.16338(12) 0.85972(14) 0.0530(6) Uani 1 1 d . . .
H2A H 0.1375 0.1486 0.8930 0.064 Uiso 1 1 calc R . .
O3 O 0.57468(9) 0.49374(8) 0.60540(9) 0.0566(4) Uani 1 1 d . . .
C3 C 0.22900(13) 0.13436(13) 0.86421(15) 0.0603(7) Uani 1 1 d . . .
H3A H 0.2463 0.1009 0.9005 0.072 Uiso 1 1 calc R . .
S3 S 0.43273(3) 0.27302(3) 0.81191(3) 0.04347(15) Uani 1 1 d . . .
O4 O 0.73589(8) 0.26681(9) 0.88697(9) 0.0615(5) Uani 1 1 d . . .
C4 C 0.26924(13) 0.15432(14) 0.81548(17) 0.0668(8) Uani 1 1 d . . .
H4A H 0.3134 0.1343 0.8186 0.080 Uiso 1 1 calc R . .
S4 S 0.43717(3) 0.30228(3) 0.60135(3) 0.04533(15) Uani 1 1 d . . .
C5 C 0.24357(13) 0.20357(13) 0.76279(15) 0.0574(7) Uani 1 1 d . . .
H5A H 0.2710 0.2172 0.7303 0.069 Uiso 1 1 calc R . .
C6 C 0.17649(11) 0.23468(12) 0.75596(13) 0.0458(6) Uani 1 1 d . . .
C7 C 0.01995(11) 0.20518(11) 0.82650(12) 0.0421(5) Uani 1 1 d . . .
C8 C -0.02390(11) 0.23306(11) 0.87003(12) 0.0418(5) Uani 1 1 d . . .
C9 C -0.07734(12) 0.19368(13) 0.88730(13) 0.0503(6) Uani 1 1 d . . .
H9A H -0.1052 0.2121 0.9170 0.060 Uiso 1 1 calc R . .
C10 C -0.08934(13) 0.12762(14) 0.86075(15) 0.0588(7) Uani 1 1 d . . .
H10A H -0.1252 0.1016 0.8726 0.071 Uiso 1 1 calc R . .
C11 C -0.04830(13) 0.09995(13) 0.81668(15) 0.0592(7) Uani 1 1 d . . .
H11A H -0.0569 0.0555 0.7982 0.071 Uiso 1 1 calc R . .
C12 C 0.00533(12) 0.13798(12) 0.79999(14) 0.0519(6) Uani 1 1 d . . .
H12A H 0.0327 0.1186 0.7703 0.062 Uiso 1 1 calc R . .
C13 C -0.09094(14) 0.34989(14) 0.90534(17) 0.0726(8) Uani 1 1 d . . .
H13A H -0.0997 0.3372 0.9530 0.109 Uiso 1 1 calc R . .
H13B H -0.1270 0.3303 0.8647 0.109 Uiso 1 1 calc R . .
H13C H -0.0919 0.3989 0.9007 0.109 Uiso 1 1 calc R . .
C14 C 0.15268(12) 0.28478(12) 0.69578(13) 0.0464(6) Uani 1 1 d . . .
C15 C 0.16787(18) 0.3444(2) 0.59614(19) 0.1026(13) Uani 1 1 d . . .
H15A H 0.1607 0.3324 0.5431 0.123 Uiso 1 1 calc R . .
H15B H 0.2023 0.3813 0.6081 0.123 Uiso 1 1 calc R . .
C16 C 0.09917(13) 0.36527(13) 0.61212(13) 0.0510(6) Uani 1 1 d . . .
C17 C 0.03639(18) 0.3394(2) 0.55152(16) 0.1002(12) Uani 1 1 d . . .
H17A H 0.0345 0.3628 0.5047 0.150 Uiso 1 1 calc R . .
H17B H -0.0067 0.3479 0.5667 0.150 Uiso 1 1 calc R . .
H17C H 0.0415 0.2910 0.5447 0.150 Uiso 1 1 calc R . .
C18 C 0.0925(2) 0.44081(16) 0.62183(18) 0.0925(10) Uani 1 1 d . . .
H18A H 0.1325 0.4570 0.6605 0.139 Uiso 1 1 calc R . .
H18B H 0.0493 0.4504 0.6364 0.139 Uiso 1 1 calc R . .
H18C H 0.0914 0.4636 0.5749 0.139 Uiso 1 1 calc R . .
C19 C -0.04758(12) 0.47228(11) 0.78332(12) 0.0422(5) Uani 1 1 d . . .
C20 C -0.11612(13) 0.50225(13) 0.77663(14) 0.0562(6) Uani 1 1 d . . .
H20A H -0.1534 0.4891 0.7360 0.067 Uiso 1 1 calc R . .
C21 C -0.12959(16) 0.54930(15) 0.82694(17) 0.0736(8) Uani 1 1 d . . .
H21A H -0.1752 0.5672 0.8199 0.088 Uiso 1 1 calc R . .
C22 C -0.07597(19) 0.57034(17) 0.88810(19) 0.0880(10) Uani 1 1 d . . .
H22A H -0.0851 0.6023 0.9223 0.106 Uiso 1 1 calc R . .
C23 C -0.00960(16) 0.54355(15) 0.89743(16) 0.0733(8) Uani 1 1 d . . .
H23A H 0.0265 0.5578 0.9386 0.088 Uiso 1 1 calc R . .
C24 C 0.00633(13) 0.49517(12) 0.84700(13) 0.0486(6) Uani 1 1 d . . .
C25 C -0.08708(11) 0.41986(12) 0.66257(12) 0.0422(5) Uani 1 1 d . . .
C26 C -0.11602(11) 0.35618(12) 0.63429(12) 0.0434(5) Uani 1 1 d . . .
C27 C -0.16341(12) 0.35084(14) 0.56296(13) 0.0549(6) Uani 1 1 d . . .
H27A H -0.1816 0.3082 0.5451 0.066 Uiso 1 1 calc R . .
C28 C -0.18341(14) 0.40813(17) 0.51889(15) 0.0653(8) Uani 1 1 d . . .
H28A H -0.2151 0.4045 0.4713 0.078 Uiso 1 1 calc R . .
C29 C -0.15601(14) 0.47118(16) 0.54580(15) 0.0681(8) Uani 1 1 d . . .
H29A H -0.1699 0.5102 0.5164 0.082 Uiso 1 1 calc R . .
C30 C -0.10822(13) 0.47684(13) 0.61597(14) 0.0557(6) Uani 1 1 d . . .
H30A H -0.0896 0.5197 0.6326 0.067 Uiso 1 1 calc R . .
C31 C -0.0922(2) 0.21508(16) 0.6321(2) 0.1308(17) Uani 1 1 d . . .
H31A H -0.1405 0.2000 0.6124 0.196 Uiso 1 1 calc R . .
H31B H -0.0642 0.1781 0.6589 0.196 Uiso 1 1 calc R . .
H31C H -0.0730 0.2294 0.5910 0.196 Uiso 1 1 calc R . .
C32 C 0.08051(13) 0.47238(13) 0.86360(13) 0.0485(6) Uani 1 1 d . . .
C33 C 0.19450(15) 0.48315(17) 0.92625(19) 0.0856(10) Uani 1 1 d . . .
H33A H 0.2142 0.4725 0.9794 0.103 Uiso 1 1 calc R . .
H33B H 0.2262 0.5149 0.9102 0.103 Uiso 1 1 calc R . .
C34 C 0.18584(12) 0.41812(13) 0.87884(14) 0.0534(6) Uani 1 1 d . . .
C35 C 0.23189(14) 0.41990(18) 0.82300(16) 0.0807(9) Uani 1 1 d . . .
H35A H 0.2255 0.3782 0.7940 0.121 Uiso 1 1 calc R . .
H35B H 0.2810 0.4243 0.8502 0.121 Uiso 1 1 calc R . .
H35C H 0.2184 0.4583 0.7894 0.121 Uiso 1 1 calc R . .
C36 C 0.20141(16) 0.35463(16) 0.92861(17) 0.0875(10) Uani 1 1 d . . .
H36A H 0.1955 0.3145 0.8972 0.131 Uiso 1 1 calc R . .
H36B H 0.1691 0.3527 0.9607 0.131 Uiso 1 1 calc R . .
H36C H 0.2495 0.3566 0.9594 0.131 Uiso 1 1 calc R . .
C37 C 0.44162(11) 0.45591(10) 0.71304(10) 0.0352(5) Uani 1 1 d . . .
C38 C 0.37370(12) 0.48528(12) 0.70915(12) 0.0467(6) Uani 1 1 d . . .
H38A H 0.3493 0.4715 0.7444 0.056 Uiso 1 1 calc R . .
C39 C 0.34272(14) 0.53270(14) 0.65609(13) 0.0610(7) Uani 1 1 d . . .
H39A H 0.2985 0.5507 0.6564 0.073 Uiso 1 1 calc R . .
C40 C 0.37658(15) 0.55436(15) 0.60162(14) 0.0690(8) Uani 1 1 d . . .
H40A H 0.3556 0.5871 0.5657 0.083 Uiso 1 1 calc R . .
C41 C 0.44107(14) 0.52678(13) 0.60182(12) 0.0567(7) Uani 1 1 d . . .
H41A H 0.4636 0.5408 0.5650 0.068 Uiso 1 1 calc R . .
C42 C 0.47477(11) 0.47785(11) 0.65563(11) 0.0383(5) Uani 1 1 d . . .
C43 C 0.44848(10) 0.40880(10) 0.83461(10) 0.0321(4) Uani 1 1 d . . .
C44 C 0.43201(10) 0.34762(10) 0.86651(11) 0.0351(5) Uani 1 1 d . . .
C45 C 0.41508(12) 0.34760(12) 0.93635(12) 0.0448(5) Uani 1 1 d . . .
H45A H 0.4046 0.3065 0.9570 0.054 Uiso 1 1 calc R . .
C46 C 0.41368(12) 0.40803(13) 0.97518(12) 0.0489(6) Uani 1 1 d . . .
H46A H 0.4027 0.4078 1.0220 0.059 Uiso 1 1 calc R . .
C47 C 0.42886(11) 0.46905(12) 0.94374(12) 0.0429(5) Uani 1 1 d . . .
H47A H 0.4271 0.5101 0.9691 0.051 Uiso 1 1 calc R . .
C48 C 0.44658(11) 0.46932(11) 0.87515(11) 0.0380(5) Uani 1 1 d . . .
H48A H 0.4575 0.5107 0.8554 0.046 Uiso 1 1 calc R . .
C49 C 0.46040(18) 0.20621(13) 0.88116(16) 0.0776(9) Uani 1 1 d . . .
H49A H 0.4205 0.1917 0.8994 0.116 Uiso 1 1 calc R . .
H49B H 0.4972 0.2232 0.9228 0.116 Uiso 1 1 calc R . .
H49C H 0.4782 0.1681 0.8583 0.116 Uiso 1 1 calc R . .
C51 C 0.54499(12) 0.45441(11) 0.65132(11) 0.0384(5) Uani 1 1 d . . .
C52 C 0.64569(13) 0.46914(13) 0.61543(15) 0.0570(7) Uani 1 1 d . . .
H52A H 0.6795 0.4994 0.6485 0.068 Uiso 1 1 calc R . .
H52B H 0.6578 0.4659 0.5671 0.068 Uiso 1 1 calc R . .
C53 C 0.64604(12) 0.39864(11) 0.65122(12) 0.0426(5) Uani 1 1 d . . .
C54 C 0.71475(13) 0.38670(16) 0.71122(16) 0.0704(8) Uani 1 1 d . . .
H54A H 0.7138 0.3420 0.7330 0.106 Uiso 1 1 calc R . .
H54B H 0.7198 0.4209 0.7501 0.106 Uiso 1 1 calc R . .
H54C H 0.7542 0.3897 0.6885 0.106 Uiso 1 1 calc R . .
C55 C 0.63359(15) 0.34225(13) 0.59171(15) 0.0632(7) Uani 1 1 d . . .
H55A H 0.6341 0.2985 0.6160 0.095 Uiso 1 1 calc R . .
H55B H 0.6705 0.3436 0.5653 0.095 Uiso 1 1 calc R . .
H55C H 0.5882 0.3490 0.5562 0.095 Uiso 1 1 calc R . .
C56 C 0.60989(11) 0.19611(10) 0.71620(11) 0.0336(5) Uani 1 1 d . . .
C57 C 0.61741(11) 0.14323(11) 0.66596(12) 0.0399(5) Uani 1 1 d . . .
H57A H 0.5770 0.1277 0.6307 0.048 Uiso 1 1 calc R . .
C58 C 0.68156(12) 0.11391(12) 0.66700(13) 0.0486(6) Uani 1 1 d . . .
H58A H 0.6839 0.0790 0.6329 0.058 Uiso 1 1 calc R . .
C59 C 0.74325(13) 0.13562(13) 0.71837(15) 0.0562(7) Uani 1 1 d . . .
H59A H 0.7871 0.1164 0.7183 0.067 Uiso 1 1 calc R . .
C60 C 0.73848(12) 0.18569(12) 0.76911(15) 0.0535(6) Uani 1 1 d . . .
H60A H 0.7798 0.2003 0.8037 0.064 Uiso 1 1 calc R . .
C61 C 0.67324(11) 0.21601(10) 0.77087(12) 0.0392(5) Uani 1 1 d . . .
C62 C 0.48355(10) 0.18948(10) 0.68438(11) 0.0334(5) Uani 1 1 d . . .
C63 C 0.42330(11) 0.22014(11) 0.63580(11) 0.0370(5) Uani 1 1 d . . .
C64 C 0.35781(12) 0.18634(13) 0.61858(12) 0.0463(6) Uani 1 1 d . . .
H64A H 0.3180 0.2072 0.5872 0.056 Uiso 1 1 calc R . .
C65 C 0.35201(13) 0.12200(14) 0.64797(14) 0.0554(7) Uani 1 1 d . . .
H65A H 0.3082 0.0997 0.6367 0.066 Uiso 1 1 calc R . .
C66 C 0.41078(13) 0.09077(13) 0.69384(14) 0.0506(6) Uani 1 1 d . . .
H66A H 0.4069 0.0471 0.7128 0.061 Uiso 1 1 calc R . .
C67 C 0.47577(12) 0.12410(11) 0.71187(12) 0.0427(5) Uani 1 1 d . . .
H67A H 0.5151 0.1024 0.7430 0.051 Uiso 1 1 calc R . .
C69 C 0.34927(15) 0.33900(15) 0.57755(19) 0.0866(10) Uani 1 1 d . . .
H69A H 0.3241 0.3244 0.5276 0.130 Uiso 1 1 calc R . .
H69B H 0.3528 0.3881 0.5787 0.130 Uiso 1 1 calc R . .
H69C H 0.3240 0.3241 0.6136 0.130 Uiso 1 1 calc R . .
C70 C 0.67435(11) 0.26639(11) 0.82985(12) 0.0403(5) Uani 1 1 d . . .
C71 C 0.73169(14) 0.32634(15) 0.93203(16) 0.0749(9) Uani 1 1 d . . .
H71A H 0.7617 0.3628 0.9213 0.090 Uiso 1 1 calc R . .
H71B H 0.7467 0.3154 0.9857 0.090 Uiso 1 1 calc R . .
C72 C 0.65375(12) 0.34767(12) 0.90968(12) 0.0454(6) Uani 1 1 d . . .
C73 C 0.64509(14) 0.42452(13) 0.89934(15) 0.0654(8) Uani 1 1 d . . .
H73A H 0.5954 0.4358 0.8853 0.098 Uiso 1 1 calc R . .
H73D H 0.6667 0.4393 0.8601 0.098 Uiso 1 1 calc R . .
H73B H 0.6677 0.4471 0.9460 0.098 Uiso 1 1 calc R . .
C74 C 0.61443(17) 0.32109(18) 0.96565(14) 0.0812(9) Uani 1 1 d . . .
H74D H 0.5656 0.3353 0.9502 0.122 Uiso 1 1 calc R . .
H74A H 0.6360 0.3391 1.0152 0.122 Uiso 1 1 calc R . .
H74B H 0.6168 0.2719 0.9672 0.122 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'
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'
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
N2 Mg1 N4 150.70(8) . . ?
N2 Mg1 N1 86.31(7) . . ?
N4 Mg1 N1 112.80(7) . . ?
N2 Mg1 N3 110.73(8) . . ?
N4 Mg1 N3 88.21(7) . . ?
N1 Mg1 N3 100.63(7) . . ?
N2 Mg1 S2 84.42(5) . . ?
N4 Mg1 S2 70.51(5) . . ?
N1 Mg1 S2 101.49(5) . . ?
N3 Mg1 S2 153.90(6) . . ?
N2 Mg1 S1 70.08(5) . . ?
N4 Mg1 S1 91.21(6) . . ?
N1 Mg1 S1 155.69(6) . . ?
N3 Mg1 S1 83.14(6) . . ?
S2 Mg1 S1 82.41(3) . . ?
N6 Mg2 N8 149.49(7) . . ?
N6 Mg2 N7 113.39(7) . . ?
N8 Mg2 N7 87.32(7) . . ?
N6 Mg2 N5 87.84(7) . . ?
N8 Mg2 N5 112.02(7) . . ?
N7 Mg2 N5 98.39(7) . . ?
N6 Mg2 S3 71.25(5) . . ?
N8 Mg2 S3 84.33(5) . . ?
N7 Mg2 S3 97.98(5) . . ?
N5 Mg2 S3 157.31(5) . . ?
N6 Mg2 S4 91.01(5) . . ?
N8 Mg2 S4 69.07(5) . . ?
N7 Mg2 S4 155.42(5) . . ?
N5 Mg2 S4 84.88(5) . . ?
S3 Mg2 S4 86.74(3) . . ?
C14 O1 C15 105.98(19) . . ?
C32 O2 C33 107.2(2) . . ?
C8 S1 C13 102.51(12) . . ?
C8 S1 Mg1 89.37(7) . . ?
C13 S1 Mg1 118.26(10) . . ?
C26 S2 C31 103.56(14) . . ?
C26 S2 Mg1 92.40(8) . . ?
C31 S2 Mg1 118.99(16) . . ?
C14 N1 C16 107.54(18) . . ?
C14 N1 Mg1 122.20(15) . . ?
C16 N1 Mg1 129.93(14) . . ?
C1 N2 C7 116.13(18) . . ?
C1 N2 Mg1 125.35(14) . . ?
C7 N2 Mg1 118.33(14) . . ?
C32 N3 C34 107.62(18) . . ?
C32 N3 Mg1 120.66(15) . . ?
C34 N3 Mg1 130.84(15) . . ?
C19 N4 C25 116.69(17) . . ?
C19 N4 Mg1 121.85(14) . . ?
C25 N4 Mg1 120.60(13) . . ?
C51 N5 C53 107.20(17) . . ?
C51 N5 Mg2 119.61(14) . . ?
C53 N5 Mg2 131.66(13) . . ?
C37 N6 C43 116.62(16) . . ?
C37 N6 Mg2 122.04(12) . . ?
C43 N6 Mg2 120.80(12) . . ?
C70 N7 C72 107.64(16) . . ?
C70 N7 Mg2 121.39(13) . . ?
C72 N7 Mg2 130.58(13) . . ?
C56 N8 C62 117.35(16) . . ?
C56 N8 Mg2 124.38(13) . . ?
C62 N8 Mg2 118.01(12) . . ?
N2 C1 C2 121.4(2) . . ?
N2 C1 C6 122.4(2) . . ?
C2 C1 C6 116.2(2) . . ?
C3 C2 C1 122.4(2) . . ?
C3 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
C51 O3 C52 106.08(17) . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C44 S3 C49 104.22(12) . . ?
C44 S3 Mg2 91.80(7) . . ?
C49 S3 Mg2 117.94(11) . . ?
C70 O4 C71 105.88(17) . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C63 S4 C69 103.05(13) . . ?
C63 S4 Mg2 88.19(7) . . ?
C69 S4 Mg2 121.19(11) . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C14 117.7(2) . . ?
C1 C6 C14 122.8(2) . . ?
N2 C7 C12 122.5(2) . . ?
N2 C7 C8 120.1(2) . . ?
C12 C7 C8 117.1(2) . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 S1 123.68(18) . . ?
C7 C8 S1 115.93(16) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 121.8(2) . . ?
C11 C12 H12A 119.1 . . ?
C7 C12 H12A 119.1 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 O1 115.6(2) . . ?
N1 C14 C6 130.3(2) . . ?
O1 C14 C6 114.1(2) . . ?
O1 C15 C16 105.9(2) . . ?
O1 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
O1 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C15 C16 C18 113.7(3) . . ?
C15 C16 N1 102.5(2) . . ?
C18 C16 N1 110.8(2) . . ?
C15 C16 C17 111.2(3) . . ?
C18 C16 C17 109.8(3) . . ?
N1 C16 C17 108.7(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C24 123.4(2) . . ?
N4 C19 C20 121.9(2) . . ?
C24 C19 C20 114.7(2) . . ?
C21 C20 C19 123.3(3) . . ?
C21 C20 H20A 118.4 . . ?
C19 C20 H20A 118.4 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C22 C23 C24 122.3(3) . . ?
C22 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C23 C24 C19 120.4(2) . . ?
C23 C24 C32 115.9(2) . . ?
C19 C24 C32 123.7(2) . . ?
C30 C25 C26 116.9(2) . . ?
C30 C25 N4 123.1(2) . . ?
C26 C25 N4 119.97(19) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 S2 123.05(19) . . ?
C25 C26 S2 115.87(16) . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 119.4(2) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C29 C30 C25 121.6(3) . . ?
C29 C30 H30A 119.2 . . ?
C25 C30 H30A 119.2 . . ?
S2 C31 H31A 109.5 . . ?
S2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 O2 116.0(2) . . ?
N3 C32 C24 129.9(2) . . ?
O2 C32 C24 114.0(2) . . ?
O2 C33 C34 106.9(2) . . ?
O2 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O2 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
N3 C34 C35 111.18(19) . . ?
N3 C34 C36 109.7(2) . . ?
C35 C34 C36 111.0(2) . . ?
N3 C34 C33 102.0(2) . . ?
C35 C34 C33 111.3(2) . . ?
C36 C34 C33 111.4(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 C38 121.77(18) . . ?
N6 C37 C42 122.86(18) . . ?
C38 C37 C42 115.33(18) . . ?
C39 C38 C37 123.0(2) . . ?
C39 C38 H38A 118.5 . . ?
C37 C38 H38A 118.5 . . ?
C38 C39 C40 120.7(2) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C41 C40 C39 118.7(2) . . ?
C41 C40 H40A 120.7 . . ?
C39 C40 H40A 120.7 . . ?
C40 C41 C42 122.3(2) . . ?
C40 C41 H41A 118.8 . . ?
C42 C41 H41A 118.8 . . ?
C41 C42 C37 119.9(2) . . ?
C41 C42 C51 116.82(19) . . ?
C37 C42 C51 123.19(18) . . ?
C48 C43 C44 117.46(18) . . ?
C48 C43 N6 121.82(18) . . ?
C44 C43 N6 120.55(17) . . ?
C45 C44 C43 120.77(19) . . ?
C45 C44 S3 123.52(16) . . ?
C43 C44 S3 115.69(15) . . ?
C46 C45 C44 120.6(2) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
C45 C46 C47 119.2(2) . . ?
C45 C46 H46A 120.4 . . ?
C47 C46 H46A 120.4 . . ?
C48 C47 C46 120.5(2) . . ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
C47 C48 C43 121.5(2) . . ?
C47 C48 H48A 119.3 . . ?
C43 C48 H48A 119.3 . . ?
S3 C49 H49A 109.5 . . ?
S3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C51 O3 116.01(19) . . ?
N5 C51 C42 130.24(19) . . ?
O3 C51 C42 113.73(18) . . ?
O3 C52 C53 104.94(18) . . ?
O3 C52 H52A 110.8 . . ?
C53 C52 H52A 110.8 . . ?
O3 C52 H52B 110.8 . . ?
C53 C52 H52B 110.8 . . ?
H52A C52 H52B 108.8 . . ?
N5 C53 C54 113.55(18) . . ?
N5 C53 C55 108.08(18) . . ?
C54 C53 C55 110.8(2) . . ?
N5 C53 C52 101.76(17) . . ?
C54 C53 C52 110.9(2) . . ?
C55 C53 C52 111.5(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N8 C56 C57 121.61(18) . . ?
N8 C56 C61 122.25(17) . . ?
C57 C56 C61 116.05(18) . . ?
C58 C57 C56 122.8(2) . . ?
C58 C57 H57A 118.6 . . ?
C56 C57 H57A 118.6 . . ?
C57 C58 C59 120.7(2) . . ?
C57 C58 H58A 119.7 . . ?
C59 C58 H58A 119.7 . . ?
C60 C59 C58 118.7(2) . . ?
C60 C59 H59A 120.6 . . ?
C58 C59 H59A 120.6 . . ?
C59 C60 C61 122.2(2) . . ?
C59 C60 H60A 118.9 . . ?
C61 C60 H60A 118.9 . . ?
C60 C61 C56 119.47(19) . . ?
C60 C61 C70 117.22(19) . . ?
C56 C61 C70 123.32(18) . . ?
C67 C62 N8 122.83(18) . . ?
C67 C62 C63 117.80(19) . . ?
N8 C62 C63 118.94(18) . . ?
C64 C63 C62 120.3(2) . . ?
C64 C63 S4 124.13(17) . . ?
C62 C63 S4 115.55(15) . . ?
C65 C64 C63 120.1(2) . . ?
C65 C64 H64A 119.9 . . ?
C63 C64 H64A 119.9 . . ?
C66 C65 C64 120.1(2) . . ?
C66 C65 H65A 119.9 . . ?
C64 C65 H65A 119.9 . . ?
C65 C66 C67 120.2(2) . . ?
C65 C66 H66A 119.9 . . ?
C67 C66 H66A 119.9 . . ?
C66 C67 C62 121.4(2) . . ?
C66 C67 H67A 119.3 . . ?
C62 C67 H67A 119.3 . . ?
S4 C69 H69A 109.5 . . ?
S4 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
S4 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N7 C70 O4 115.90(18) . . ?
N7 C70 C61 129.75(19) . . ?
O4 C70 C61 114.34(18) . . ?
O4 C71 C72 105.37(19) . . ?
O4 C71 H71A 110.7 . . ?
C72 C71 H71A 110.7 . . ?
O4 C71 H71B 110.7 . . ?
C72 C71 H71B 110.7 . . ?
H71A C71 H71B 108.8 . . ?
N7 C72 C74 108.70(19) . . ?
N7 C72 C73 111.13(18) . . ?
C74 C72 C73 111.3(2) . . ?
N7 C72 C71 101.88(18) . . ?
C74 C72 C71 111.3(2) . . ?
C73 C72 C71 112.0(2) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73D 109.5 . . ?
H73A C73 H73D 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73D C73 H73B 109.5 . . ?
C72 C74 H74D 109.5 . . ?
C72 C74 H74A 109.5 . . ?
H74D C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74D C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
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 N2 2.0958(19) . ?
Mg1 N4 2.1162(18) . ?
Mg1 N1 2.1435(19) . ?
Mg1 N3 2.1458(19) . ?
Mg1 S2 2.8215(9) . ?
Mg1 S1 2.8613(9) . ?
Mg2 N6 2.0802(17) . ?
Mg2 N8 2.0875(17) . ?
Mg2 N7 2.1269(17) . ?
Mg2 N5 2.1605(17) . ?
Mg2 S3 2.8138(9) . ?
Mg2 S4 2.8687(8) . ?
O1 C14 1.366(3) . ?
O1 C15 1.436(3) . ?
O2 C32 1.362(3) . ?
O2 C33 1.405(3) . ?
S1 C8 1.769(2) . ?
S1 C13 1.796(3) . ?
S2 C26 1.764(2) . ?
S2 C31 1.791(3) . ?
N1 C14 1.287(3) . ?
N1 C16 1.499(3) . ?
N2 C1 1.379(3) . ?
N2 C7 1.397(3) . ?
N3 C32 1.288(3) . ?
N3 C34 1.504(3) . ?
N4 C19 1.371(3) . ?
N4 C25 1.414(3) . ?
N5 C51 1.285(3) . ?
N5 C53 1.498(3) . ?
N6 C37 1.371(2) . ?
N6 C43 1.415(2) . ?
N7 C70 1.291(3) . ?
N7 C72 1.499(3) . ?
N8 C56 1.374(2) . ?
N8 C62 1.408(2) . ?
C1 C2 1.417(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.372(3) . ?
C2 H2A 0.9300 . ?
O3 C51 1.366(2) . ?
O3 C52 1.427(3) . ?
C3 C4 1.380(4) . ?
C3 H3A 0.9300 . ?
S3 C44 1.765(2) . ?
S3 C49 1.799(3) . ?
O4 C70 1.371(2) . ?
O4 C71 1.437(3) . ?
C4 C5 1.360(3) . ?
C4 H4A 0.9300 . ?
S4 C63 1.767(2) . ?
S4 C69 1.800(3) . ?
C5 C6 1.414(3) . ?
C5 H5A 0.9300 . ?
C6 C14 1.454(3) . ?
C7 C12 1.401(3) . ?
C7 C8 1.412(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.376(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.377(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.374(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.493(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.494(4) . ?
C16 C17 1.509(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.423(3) . ?
C19 C20 1.430(3) . ?
C20 C21 1.369(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.361(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.406(3) . ?
C23 H23A 0.9300 . ?
C24 C32 1.464(3) . ?
C25 C30 1.396(3) . ?
C25 C26 1.406(3) . ?
C26 C27 1.393(3) . ?
C27 C28 1.374(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.380(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.381(3) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C34 1.520(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.516(4) . ?
C34 C36 1.520(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.423(3) . ?
C37 C42 1.426(3) . ?
C38 C39 1.363(3) . ?
C38 H38A 0.9300 . ?
C39 C40 1.388(4) . ?
C39 H39A 0.9300 . ?
C40 C41 1.362(3) . ?
C40 H40A 0.9300 . ?
C41 C42 1.406(3) . ?
C41 H41A 0.9300 . ?
C42 C51 1.459(3) . ?
C43 C48 1.398(3) . ?
C43 C44 1.400(3) . ?
C44 C45 1.393(3) . ?
C45 C46 1.379(3) . ?
C45 H45A 0.9300 . ?
C46 C47 1.385(3) . ?
C46 H46A 0.9300 . ?
C47 C48 1.378(3) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C52 C53 1.521(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.513(3) . ?
C53 C55 1.521(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.411(3) . ?
C56 C61 1.426(3) . ?
C57 C58 1.367(3) . ?
C57 H57A 0.9300 . ?
C58 C59 1.386(3) . ?
C58 H58A 0.9300 . ?
C59 C60 1.364(3) . ?
C59 H59A 0.9300 . ?
C60 C61 1.406(3) . ?
C60 H60A 0.9300 . ?
C61 C70 1.453(3) . ?
C62 C67 1.392(3) . ?
C62 C63 1.409(3) . ?
C63 C64 1.396(3) . ?
C64 C65 1.381(3) . ?
C64 H64A 0.9300 . ?
C65 C66 1.374(3) . ?
C65 H65A 0.9300 . ?
C66 C67 1.383(3) . ?
C66 H66A 0.9300 . ?
C67 H67A 0.9300 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C71 C72 1.522(3) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C74 1.513(3) . ?
C72 C73 1.515(3) . ?
C73 H73A 0.9600 . ?
C73 H73D 0.9600 . ?
C73 H73B 0.9600 . ?
C74 H74D 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
