#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102395.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_8102395
loop_
_publ_author_name
'Yan-Sheng Guo'
'Jia-Jun Wang'
_publ_section_title
;
 Crystal structure of
 (μ-(4,4'-diphenylethylenedicarboxylato)-bis(triaqua-1,10-phenanthroline)di-
 magnesium(II) 4,4'-diphenylethylenedicarboxylate - 1,10-phenanthroline
 (1:2), [Mg2(H2O)6(C12H8N2)2(C16H10O4)](C16H10O4) · 2C12H8N2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              146
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C40 H32 Mg N4 O7'
_chemical_formula_sum            'C40 H32 Mg N4 O7'
_chemical_formula_weight         705.01
_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                99.529(6)
_cell_angle_beta                 90.154(6)
_cell_angle_gamma                111.901(5)
_cell_formula_units_Z            2
_cell_length_a                   10.309(5)
_cell_length_b                   12.745(6)
_cell_length_c                   14.311(7)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.19
_cell_volume                     1716.3(14)
_computing_cell_refinement       'SAINT (Bruker,1997)'
_computing_data_collection       'SMART ( Bruker,1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000[6])'
_computing_publication_material  'SHELXL-97 and Diamond[7]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997[5])'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997[4])'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       /W
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14790
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,1998)'
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'quinquangular  bipyramid'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.654
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.259
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0471
_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)+(0.0618P)²+0.0101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                4642
_reflns_number_total             6710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2492.cff
_cod_data_source_block           wjj
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102395
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 0.38174(6) 0.73123(5) 0.41578(4) 0.02661(16) Uani 1 1 d . . .
O1 O 0.54421(14) 0.81102(11) 0.33524(9) 0.0413(3) Uani 1 1 d . . .
OW1 O 0.26807(14) 0.60398(11) 0.30677(9) 0.0448(4) Uani 1 1 d . . .
HW1A H 0.2985 0.5524 0.2999 0.067 Uiso 1 1 calc R . .
HW1B H 0.2177 0.6253 0.2525 0.121(11) Uiso 1 1 d R . .
O2 O 0.65443(15) 0.98779(12) 0.41814(10) 0.0526(4) Uani 1 1 d . . .
OW2 O 0.45403(15) 0.61816(12) 0.46263(10) 0.0481(4) Uani 1 1 d . . .
HW2A H 0.4341 0.5602 0.4218 0.072 Uiso 1 1 calc R . .
HW2B H 0.4912 0.6241 0.5291 0.179(17) Uiso 1 1 d R . .
O3 O 0.31186(17) 0.41126(13) 0.24650(10) 0.0544(4) Uani 1 1 d . . .
OW3 O 0.48345(15) 0.86030(11) 0.53217(9) 0.0432(4) Uani 1 1 d . . .
HW3A H 0.5457 0.9132 0.5139 0.065 Uiso 1 1 calc R . .
HW3B H 0.4258 0.8974 0.5571 0.093(10) Uiso 1 1 d R . .
O4 O 0.43344(17) 0.40525(12) 0.37156(9) 0.0541(4) Uani 1 1 d . . .
N1 N 0.25585(16) 0.82907(13) 0.37576(11) 0.0348(4) Uani 1 1 d . . .
N2 N 0.19546(16) 0.68712(13) 0.50483(11) 0.0367(4) Uani 1 1 d . . .
N3 N 1.1856(2) 0.66590(17) 0.14309(15) 0.0645(6) Uani 1 1 d . . .
N4 N 0.9368(2) 0.61168(19) 0.22673(17) 0.0729(6) Uani 1 1 d . . .
C1 C 0.2839(2) 0.89834(17) 0.31265(15) 0.0443(5) Uani 1 1 d . . .
H1A H 0.3656 0.9101 0.2812 0.053 Uiso 1 1 calc R . .
C2 C 0.1986(2) 0.9544(2) 0.29073(17) 0.0566(6) Uani 1 1 d . . .
H2A H 0.2231 1.0023 0.2459 0.068 Uiso 1 1 calc R . .
C3 C 0.0785(3) 0.9382(2) 0.33586(18) 0.0613(7) Uani 1 1 d . . .
H3C H 0.0199 0.9749 0.3219 0.074 Uiso 1 1 calc R . .
C4 C 0.0434(2) 0.86610(19) 0.40328(16) 0.0490(6) Uani 1 1 d . . .
C5 C -0.0810(2) 0.8442(2) 0.45460(19) 0.0668(7) Uani 1 1 d . . .
H5B H -0.1412 0.8809 0.4442 0.080 Uiso 1 1 calc R . .
C6 C -0.1124(3) 0.7720(2) 0.51734(19) 0.0662(7) Uani 1 1 d . . .
H6A H -0.1948 0.7583 0.5482 0.079 Uiso 1 1 calc R . .
C7 C -0.0206(2) 0.71605(19) 0.53719(15) 0.0472(5) Uani 1 1 d . . .
C8 C -0.0471(2) 0.6411(2) 0.60262(16) 0.0572(6) Uani 1 1 d . . .
H8A H -0.1281 0.6249 0.6354 0.069 Uiso 1 1 calc R . .
C9 C 0.0458(2) 0.5922(2) 0.61799(15) 0.0547(6) Uani 1 1 d . . .
H9A H 0.0294 0.5427 0.6615 0.066 Uiso 1 1 calc R . .
C10 C 0.1665(2) 0.61712(18) 0.56771(14) 0.0457(5) Uani 1 1 d . . .
H10A H 0.2293 0.5831 0.5788 0.055 Uiso 1 1 calc R . .
C11 C 0.1032(2) 0.73621(16) 0.48915(13) 0.0364(5) Uani 1 1 d . . .
C12 C 0.13527(19) 0.81246(16) 0.42091(13) 0.0364(5) Uani 1 1 d . . .
C13 C 1.3060(4) 0.6930(2) 0.1030(3) 0.0988(11) Uani 1 1 d . . .
H13A H 1.3870 0.7065 0.1399 0.119 Uiso 1 1 calc R . .
C14 C 1.3164(6) 0.7024(3) 0.0050(4) 0.136(2) Uani 1 1 d . . .
H14A H 1.4019 0.7216 -0.0225 0.163 Uiso 1 1 calc R . .
C15 C 1.1948(7) 0.6819(3) -0.0466(3) 0.134(2) Uani 1 1 d . . .
H15A H 1.1986 0.6872 -0.1106 0.160 Uiso 1 1 calc R . .
C16 C 1.0681(5) 0.6540(2) -0.0077(2) 0.0970(12) Uani 1 1 d . . .
C17 C 0.9390(7) 0.6296(3) -0.0620(3) 0.131(2) Uani 1 1 d . . .
H17A H 0.9395 0.6340 -0.1262 0.158 Uiso 1 1 calc R . .
C18 C 0.8167(7) 0.6000(4) -0.0187(4) 0.141(2) Uani 1 1 d . . .
H18A H 0.7335 0.5827 -0.0545 0.170 Uiso 1 1 calc R . .
C19 C 0.8120(4) 0.5949(2) 0.0781(3) 0.0975(12) Uani 1 1 d . . .
C20 C 0.6877(5) 0.5663(4) 0.1233(5) 0.134(2) Uani 1 1 d . . .
H20A H 0.6036 0.5479 0.0883 0.161 Uiso 1 1 calc R . .
C21 C 0.6873(5) 0.5647(3) 0.2170(5) 0.142(2) Uani 1 1 d . . .
H21A H 0.6050 0.5499 0.2482 0.170 Uiso 1 1 calc R . .
C22 C 0.8147(4) 0.5861(3) 0.2661(3) 0.1075(12) Uani 1 1 d . . .
H22A H 0.8139 0.5821 0.3304 0.129 Uiso 1 1 calc R . .
C23 C 0.9351(3) 0.61715(19) 0.1340(2) 0.0656(7) Uani 1 1 d . . .
C24 C 1.0669(3) 0.64689(18) 0.08919(17) 0.0636(7) Uani 1 1 d . . .
C25 C 0.6363(2) 0.91157(17) 0.34621(14) 0.0350(4) Uani 1 1 d . . .
C26 C 0.73184(19) 0.94239(16) 0.26722(13) 0.0334(4) Uani 1 1 d . . .
C27 C 0.7370(2) 0.85799(17) 0.19416(13) 0.0385(5) Uani 1 1 d . . .
H27A H 0.6807 0.7815 0.1941 0.046 Uiso 1 1 calc R . .
C28 C 0.8245(2) 0.88586(17) 0.12149(14) 0.0408(5) Uani 1 1 d . . .
H28A H 0.8285 0.8277 0.0743 0.049 Uiso 1 1 calc R . .
C29 C 0.9071(2) 1.00043(17) 0.11789(13) 0.0367(5) Uani 1 1 d . . .
C30 C 0.9030(2) 1.08444(17) 0.19278(14) 0.0400(5) Uani 1 1 d . . .
H30A H 0.9588 1.1611 0.1930 0.048 Uiso 1 1 calc R . .
C31 C 0.8180(2) 1.05629(17) 0.26648(14) 0.0378(5) Uani 1 1 d . . .
H31A H 0.8183 1.1138 0.3160 0.045 Uiso 1 1 calc R . .
C32 C 0.9914(2) 1.03445(18) 0.03742(13) 0.0420(5) Uani 1 1 d . . .
H32A H 1.0378 1.1130 0.0392 0.050 Uiso 1 1 calc R . .
C33 C 0.5144(2) 0.01501(17) 0.04675(13) 0.0446(5) Uani 1 1 d . . .
H33A H 0.5674 -0.0187 0.0741 0.053 Uiso 1 1 calc R . .
C34 C 0.4707(2) 0.09624(17) 0.11110(14) 0.0386(5) Uani 1 1 d . . .
C35 C 0.3662(2) 0.13139(19) 0.08496(15) 0.0521(6) Uani 1 1 d . . .
H35A H 0.3137 0.0962 0.0275 0.063 Uiso 1 1 calc R . .
C36 C 0.3386(2) 0.21765(19) 0.14241(15) 0.0497(6) Uani 1 1 d . . .
H36A H 0.2700 0.2411 0.1216 0.060 Uiso 1 1 calc R . .
C37 C 0.40965(19) 0.27004(16) 0.22975(13) 0.0339(4) Uani 1 1 d . . .
C38 C 0.5057(2) 0.22915(18) 0.25997(14) 0.0442(5) Uani 1 1 d . . .
H38A H 0.5512 0.2593 0.3202 0.053 Uiso 1 1 calc R . .
C39 C 0.5360(2) 0.14336(18) 0.20179(14) 0.0468(5) Uani 1 1 d . . .
H39A H 0.6010 0.1171 0.2240 0.056 Uiso 1 1 calc R . .
C40 C 0.3827(2) 0.36899(17) 0.28725(14) 0.0378(5) Uani 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'
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
OW1 Mg1 OW2 89.29(7) . . ?
OW1 Mg1 O1 95.42(6) . . ?
OW2 Mg1 O1 100.31(7) . . ?
OW1 Mg1 OW3 175.55(6) . . ?
OW2 Mg1 OW3 92.09(7) . . ?
O1 Mg1 OW3 88.51(6) . . ?
OW1 Mg1 N1 86.07(7) . . ?
OW2 Mg1 N1 166.76(6) . . ?
O1 Mg1 N1 92.47(7) . . ?
OW3 Mg1 N1 91.66(7) . . ?
OW1 Mg1 N2 90.50(7) . . ?
OW2 Mg1 N2 93.42(7) . . ?
O1 Mg1 N2 165.08(6) . . ?
OW3 Mg1 N2 85.19(6) . . ?
N1 Mg1 N2 74.25(6) . . ?
C25 O1 Mg1 132.64(12) . . ?
Mg1 OW1 HW1A 109.5 . . ?
Mg1 OW1 HW1B 118.8 . . ?
HW1A OW1 HW1B 125.5 . . ?
Mg1 OW2 HW2A 109.5 . . ?
Mg1 OW2 HW2B 126.2 . . ?
HW2A OW2 HW2B 123.4 . . ?
Mg1 OW3 HW3A 109.5 . . ?
Mg1 OW3 HW3B 111.2 . . ?
HW3A OW3 HW3B 100.6 . . ?
C1 N1 C12 117.27(17) . . ?
C1 N1 Mg1 127.47(14) . . ?
C12 N1 Mg1 115.25(12) . . ?
C10 N2 C11 118.07(17) . . ?
C10 N2 Mg1 126.96(14) . . ?
C11 N2 Mg1 114.95(12) . . ?
C13 N3 C24 118.9(3) . . ?
C22 N4 C23 116.7(3) . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3C 120.1 . . ?
C4 C3 H3C 120.1 . . ?
C3 C4 C12 117.5(2) . . ?
C3 C4 C5 123.6(2) . . ?
C12 C4 C5 118.8(2) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5B 119.2 . . ?
C4 C5 H5B 119.2 . . ?
C5 C6 C7 120.9(2) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C11 117.4(2) . . ?
C8 C7 C6 123.4(2) . . ?
C11 C7 C6 119.2(2) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 119.2(2) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N2 C10 C9 123.0(2) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
N2 C11 C7 122.49(18) . . ?
N2 C11 C12 117.89(17) . . ?
C7 C11 C12 119.62(19) . . ?
N1 C12 C4 122.61(19) . . ?
N1 C12 C11 117.63(17) . . ?
C4 C12 C11 119.76(18) . . ?
N3 C13 C14 122.3(4) . . ?
N3 C13 H13A 118.9 . . ?
C14 C13 H13A 118.9 . . ?
C15 C14 C13 117.0(4) . . ?
C15 C14 H14A 121.5 . . ?
C13 C14 H14A 121.5 . . ?
C16 C15 C14 122.6(4) . . ?
C16 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
C15 C16 C24 116.9(4) . . ?
C15 C16 C17 122.9(4) . . ?
C24 C16 C17 120.1(4) . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 122.0(5) . . ?
C17 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C20 C19 C18 122.4(5) . . ?
C20 C19 C23 116.9(4) . . ?
C18 C19 C23 120.6(4) . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 117.8(5) . . ?
C20 C21 H21A 121.1 . . ?
C22 C21 H21A 121.1 . . ?
N4 C22 C21 124.3(4) . . ?
N4 C22 H22A 117.9 . . ?
C21 C22 H22A 117.9 . . ?
N4 C23 C19 123.3(3) . . ?
N4 C23 C24 118.1(2) . . ?
C19 C23 C24 118.6(3) . . ?
N3 C24 C16 122.4(3) . . ?
N3 C24 C23 118.4(2) . . ?
C16 C24 C23 119.2(3) . . ?
O2 C25 O1 124.85(17) . . ?
O2 C25 C26 117.45(17) . . ?
O1 C25 C26 117.69(17) . . ?
C27 C26 C31 118.56(17) . . ?
C27 C26 C25 120.79(17) . . ?
C31 C26 C25 120.65(17) . . ?
C28 C27 C26 121.00(18) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 120.91(18) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C30 C29 C28 117.52(17) . . ?
C30 C29 C32 119.88(18) . . ?
C28 C29 C32 122.55(18) . . ?
C31 C30 C29 121.48(18) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C26 120.45(18) . . ?
C30 C31 H31A 119.8 . . ?
C26 C31 H31A 119.8 . . ?
C32 C32 C29 127.1(2) 2_775 . ?
C32 C32 H32A 116.4 2_775 . ?
C29 C32 H32A 116.4 . . ?
C33 C33 C34 126.3(2) 2_655 . ?
C33 C33 H33A 116.8 2_655 . ?
C34 C33 H33A 116.8 . . ?
C35 C34 C39 116.80(18) . . ?
C35 C34 C33 122.57(18) . . ?
C39 C34 C33 120.62(18) . . ?
C36 C35 C34 121.3(2) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C37 C36 C35 121.9(2) . . ?
C37 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
C38 C37 C36 117.29(18) . . ?
C38 C37 C40 122.65(18) . . ?
C36 C37 C40 120.06(18) . . ?
C37 C38 C39 121.11(19) . . ?
C37 C38 H38A 119.4 . . ?
C39 C38 H38A 119.4 . . ?
C34 C39 C38 121.24(19) . . ?
C34 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
O3 C40 O4 124.00(18) . . ?
O3 C40 C37 116.96(17) . . ?
O4 C40 C37 119.03(17) . . ?
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 OW1 2.0425(15) . y
Mg1 OW2 2.0494(16) . y
Mg1 O1 2.0727(15) . y
Mg1 OW3 2.0920(16) . y
Mg1 N1 2.2376(18) . y
Mg1 N2 2.2523(18) . y
O1 C25 1.262(2) . ?
OW1 HW1A 0.8200 . ?
OW1 HW1B 1.0584 . ?
O2 C25 1.253(2) . ?
OW2 HW2A 0.8200 . ?
OW2 HW2B 1.0050 . ?
O3 C40 1.248(2) . ?
OW3 HW3A 0.8200 . ?
OW3 HW3B 0.9263 . ?
O4 C40 1.255(2) . ?
N1 C1 1.324(2) . ?
N1 C12 1.364(2) . ?
N2 C10 1.328(2) . ?
N2 C11 1.355(2) . ?
N3 C13 1.318(4) . ?
N3 C24 1.365(3) . ?
N4 C22 1.329(4) . ?
N4 C23 1.341(3) . ?
C1 C2 1.387(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.360(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.397(3) . ?
C3 H3C 0.9300 . ?
C4 C12 1.403(3) . ?
C4 C5 1.437(3) . ?
C5 C6 1.345(3) . ?
C5 H5B 0.9300 . ?
C6 C7 1.434(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.402(3) . ?
C7 C11 1.409(3) . ?
C8 C9 1.358(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.397(3) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.443(3) . ?
C13 C14 1.429(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.367(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.366(6) . ?
C15 H15A 0.9300 . ?
C16 C24 1.404(4) . ?
C16 C17 1.441(6) . ?
C17 C18 1.358(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.397(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.389(6) . ?
C19 C23 1.408(4) . ?
C20 C21 1.345(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.399(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.450(4) . ?
C25 C26 1.505(3) . ?
C26 C27 1.387(3) . ?
C26 C31 1.393(3) . ?
C27 C28 1.382(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.399(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.397(3) . ?
C29 C32 1.470(3) . ?
C30 C31 1.380(3) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C32 1.325(4) 2_775 ?
C32 H32A 0.9300 . ?
C33 C33 1.330(4) 2_655 ?
C33 C34 1.469(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.383(3) . ?
C34 C39 1.391(3) . ?
C35 C36 1.379(3) . ?
C35 H35A 0.9300 . ?
C36 C37 1.378(3) . ?
C36 H36A 0.9300 . ?
C37 C38 1.377(3) . ?
C37 C40 1.505(3) . ?
C38 C39 1.393(3) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
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
OW1 HW1A O3 0.82 1.89 2.666(2) 157.6 .
OW1 HW1B N3 1.06 1.79 2.817(3) 161.0 1_455
OW2 HW2A O4 0.82 1.98 2.739(2) 152.9 .
OW2 HW2B O4 1.00 1.78 2.747(2) 161.4 2_666
OW3 HW3A O2 0.82 1.92 2.677(2) 153.5 .
OW3 HW3B O2 0.93 1.92 2.807(2) 159.6 2_676
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
OW1 Mg1 O1 C25 158.69(17) . . . . ?
OW2 Mg1 O1 C25 -111.05(17) . . . . ?
OW3 Mg1 O1 C25 -19.20(17) . . . . ?
N1 Mg1 O1 C25 72.40(18) . . . . ?
N2 Mg1 O1 C25 45.7(3) . . . . ?
OW1 Mg1 N1 C1 -88.12(17) . . . . ?
OW2 Mg1 N1 C1 -157.9(2) . . . . ?
O1 Mg1 N1 C1 7.14(17) . . . . ?
OW3 Mg1 N1 C1 95.72(17) . . . . ?
N2 Mg1 N1 C1 -179.75(18) . . . . ?
OW1 Mg1 N1 C12 90.41(13) . . . . ?
OW2 Mg1 N1 C12 20.7(3) . . . . ?
O1 Mg1 N1 C12 -174.32(13) . . . . ?
OW3 Mg1 N1 C12 -85.75(13) . . . . ?
N2 Mg1 N1 C12 -1.22(12) . . . . ?
OW1 Mg1 N2 C10 93.98(17) . . . . ?
OW2 Mg1 N2 C10 4.66(17) . . . . ?
O1 Mg1 N2 C10 -152.5(2) . . . . ?
OW3 Mg1 N2 C10 -87.15(17) . . . . ?
N1 Mg1 N2 C10 179.76(18) . . . . ?
OW1 Mg1 N2 C11 -84.17(14) . . . . ?
OW2 Mg1 N2 C11 -173.49(13) . . . . ?
O1 Mg1 N2 C11 29.4(3) . . . . ?
OW3 Mg1 N2 C11 94.70(14) . . . . ?
N1 Mg1 N2 C11 1.61(12) . . . . ?
C12 N1 C1 C2 0.3(3) . . . . ?
Mg1 N1 C1 C2 178.79(16) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C12 -0.4(4) . . . . ?
C2 C3 C4 C5 179.8(2) . . . . ?
C3 C4 C5 C6 178.4(3) . . . . ?
C12 C4 C5 C6 -1.4(4) . . . . ?
C4 C5 C6 C7 1.6(4) . . . . ?
C5 C6 C7 C8 179.2(2) . . . . ?
C5 C6 C7 C11 -0.8(4) . . . . ?
C11 C7 C8 C9 0.6(3) . . . . ?
C6 C7 C8 C9 -179.4(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C11 N2 C10 C9 0.0(3) . . . . ?
Mg1 N2 C10 C9 -178.13(15) . . . . ?
C8 C9 C10 N2 0.0(3) . . . . ?
C10 N2 C11 C7 0.3(3) . . . . ?
Mg1 N2 C11 C7 178.65(15) . . . . ?
C10 N2 C11 C12 179.86(17) . . . . ?
Mg1 N2 C11 C12 -1.8(2) . . . . ?
C8 C7 C11 N2 -0.6(3) . . . . ?
C6 C7 C11 N2 179.4(2) . . . . ?
C8 C7 C11 C12 179.86(19) . . . . ?
C6 C7 C11 C12 -0.1(3) . . . . ?
C1 N1 C12 C4 -0.5(3) . . . . ?
Mg1 N1 C12 C4 -179.22(15) . . . . ?
C1 N1 C12 C11 179.42(17) . . . . ?
Mg1 N1 C12 C11 0.7(2) . . . . ?
C3 C4 C12 N1 0.6(3) . . . . ?
C5 C4 C12 N1 -179.6(2) . . . . ?
C3 C4 C12 C11 -179.4(2) . . . . ?
C5 C4 C12 C11 0.5(3) . . . . ?
N2 C11 C12 N1 0.7(3) . . . . ?
C7 C11 C12 N1 -179.71(17) . . . . ?
N2 C11 C12 C4 -179.30(18) . . . . ?
C7 C11 C12 C4 0.2(3) . . . . ?
C24 N3 C13 C14 -0.5(4) . . . . ?
N3 C13 C14 C15 0.0(6) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C14 C15 C16 C24 0.0(6) . . . . ?
C14 C15 C16 C17 -178.5(4) . . . . ?
C15 C16 C17 C18 178.6(4) . . . . ?
C24 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C19 1.4(7) . . . . ?
C17 C18 C19 C20 179.1(4) . . . . ?
C17 C18 C19 C23 -1.9(6) . . . . ?
C18 C19 C20 C21 -178.5(4) . . . . ?
C23 C19 C20 C21 2.6(6) . . . . ?
C19 C20 C21 C22 -3.7(7) . . . . ?
C23 N4 C22 C21 0.1(5) . . . . ?
C20 C21 C22 N4 2.4(6) . . . . ?
C22 N4 C23 C19 -1.4(4) . . . . ?
C22 N4 C23 C24 178.9(2) . . . . ?
C20 C19 C23 N4 0.1(4) . . . . ?
C18 C19 C23 N4 -178.9(3) . . . . ?
C20 C19 C23 C24 179.8(3) . . . . ?
C18 C19 C23 C24 0.8(4) . . . . ?
C13 N3 C24 C16 0.7(4) . . . . ?
C13 N3 C24 C23 -180.0(2) . . . . ?
C15 C16 C24 N3 -0.5(4) . . . . ?
C17 C16 C24 N3 178.1(3) . . . . ?
C15 C16 C24 C23 -179.8(3) . . . . ?
C17 C16 C24 C23 -1.2(4) . . . . ?
N4 C23 C24 N3 1.1(3) . . . . ?
C19 C23 C24 N3 -178.6(2) . . . . ?
N4 C23 C24 C16 -179.6(2) . . . . ?
C19 C23 C24 C16 0.8(3) . . . . ?
Mg1 O1 C25 O2 5.4(3) . . . . ?
Mg1 O1 C25 C26 -174.77(12) . . . . ?
O2 C25 C26 C27 167.49(19) . . . . ?
O1 C25 C26 C27 -12.4(3) . . . . ?
O2 C25 C26 C31 -11.9(3) . . . . ?
O1 C25 C26 C31 168.25(17) . . . . ?
C31 C26 C27 C28 -0.6(3) . . . . ?
C25 C26 C27 C28 179.99(18) . . . . ?
C26 C27 C28 C29 -2.1(3) . . . . ?
C27 C28 C29 C30 3.2(3) . . . . ?
C27 C28 C29 C32 -174.19(19) . . . . ?
C28 C29 C30 C31 -1.7(3) . . . . ?
C32 C29 C30 C31 175.78(18) . . . . ?
C29 C30 C31 C26 -1.0(3) . . . . ?
C27 C26 C31 C30 2.2(3) . . . . ?
C25 C26 C31 C30 -178.47(17) . . . . ?
C30 C29 C32 C32 178.3(3) . . . 2_775 ?
C28 C29 C32 C32 -4.4(4) . . . 2_775 ?
C33 C33 C34 C35 15.6(4) 2_655 . . . ?
C33 C33 C34 C39 -163.1(3) 2_655 . . . ?
C39 C34 C35 C36 6.5(3) . . . . ?
C33 C34 C35 C36 -172.3(2) . . . . ?
C34 C35 C36 C37 -2.4(4) . . . . ?
C35 C36 C37 C38 -3.0(3) . . . . ?
C35 C36 C37 C40 176.0(2) . . . . ?
C36 C37 C38 C39 4.0(3) . . . . ?
C40 C37 C38 C39 -174.96(19) . . . . ?
C35 C34 C39 C38 -5.4(3) . . . . ?
C33 C34 C39 C38 173.35(19) . . . . ?
C37 C38 C39 C34 0.2(3) . . . . ?
C38 C37 C40 O3 168.2(2) . . . . ?
C36 C37 C40 O3 -10.8(3) . . . . ?
C38 C37 C40 O4 -10.7(3) . . . . ?
C36 C37 C40 O4 170.3(2) . . . . ?
