#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:39:04 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234252 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/48/7124810.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_7124810
loop_
_publ_author_name
'Benson, Callum G. M.'
'Plajer, Alex J.'
'García-Rodríguez, Raúl'
'Bond, Andrew D.'
'Singh, Sanjay'
'Gade, Lutz H.'
'Wright, Dominic S.'
_publ_section_title
;
 A versatile hard-soft N/S-ligand for metal coordination and cluster
 formation.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9683
_journal_page_last               9686
_journal_paper_doi               10.1039/c6cc04805f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C16 H34 Mg N2 O2 P2 S2'
_chemical_formula_sum            'C16 H34 Mg N2 O2 P2 S2'
_chemical_formula_weight         436.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-22 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7952(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2446(2)
_cell_length_b                   10.2823(2)
_cell_length_c                   17.0713(3)
_cell_measurement_reflns_used    13678
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2303.37(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21092
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.627
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0332
_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)+(0.0259P)²+1.5373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4329
_reflns_number_total             5117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc04805f2.cif
_cod_data_source_block           dw_k3_0044
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7124810
_cambridge_user_name             'Callum Benson'
_cambridge_user_crsid            cgmb3
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             CB147
_cambridge_data_id               DW_K3_0044
_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   0.821
_shelx_estimated_absorpt_t_max   0.905
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mg1 Mg 0.53203(4) 0.52501(5) 0.28031(3) 0.02333(13) Uani 1 1 d . .
S1 S 0.65579(3) 0.62732(4) 0.20033(3) 0.02729(11) Uani 1 1 d . .
S2 S 0.37360(3) 0.55240(4) 0.34306(3) 0.02934(11) Uani 1 1 d . .
P1 P 0.54609(3) 0.76769(4) 0.20672(2) 0.02352(10) Uani 1 1 d . .
P2 P 0.38844(3) 0.72568(4) 0.28526(3) 0.02452(10) Uani 1 1 d . .
N1 N 0.43185(10) 0.67542(14) 0.19576(8) 0.0238(3) Uani 1 1 d . .
N2 N 0.52115(10) 0.75741(13) 0.30584(8) 0.0226(3) Uani 1 1 d . .
C1 C 0.36355(13) 0.66781(18) 0.11884(10) 0.0302(4) Uani 1 1 d . .
C11 C 0.32906(19) 0.8029(2) 0.08944(14) 0.0524(6) Uani 1 1 d . .
H11A H 0.2926 0.8453 0.1287 0.079 Uiso 1 1 calc R U
H11B H 0.2837 0.7951 0.0393 0.079 Uiso 1 1 calc R U
H11C H 0.3887 0.8551 0.0815 0.079 Uiso 1 1 calc R U
C12 C 0.42250(16) 0.6023(2) 0.05882(11) 0.0433(5) Uani 1 1 d . .
H12A H 0.4435 0.5151 0.0775 0.065 Uiso 1 1 calc R U
H12B H 0.4830 0.6542 0.0526 0.065 Uiso 1 1 calc R U
H12C H 0.3789 0.5957 0.0078 0.065 Uiso 1 1 calc R U
C13 C 0.27140(15) 0.5846(2) 0.13023(13) 0.0468(5) Uani 1 1 d . .
H13A H 0.2344 0.6251 0.1698 0.070 Uiso 1 1 calc R U
H13B H 0.2943 0.4977 0.1483 0.070 Uiso 1 1 calc R U
H13C H 0.2263 0.5776 0.0799 0.070 Uiso 1 1 calc R U
C2 C 0.56452(12) 0.85055(17) 0.36820(10) 0.0265(4) Uani 1 1 d . .
C21 C 0.52289(17) 0.9874(2) 0.35079(15) 0.0495(5) Uani 1 1 d . .
H21A H 0.5425 1.0178 0.3006 0.074 Uiso 1 1 calc R U
H21B H 0.5510 1.0462 0.3934 0.074 Uiso 1 1 calc R U
H21C H 0.4484 0.9861 0.3472 0.074 Uiso 1 1 calc R U
C22 C 0.68014(14) 0.8532(2) 0.37064(12) 0.0384(4) Uani 1 1 d . .
H22A H 0.6972 0.8826 0.3194 0.058 Uiso 1 1 calc R U
H22B H 0.7076 0.7657 0.3819 0.058 Uiso 1 1 calc R U
H22C H 0.7098 0.9130 0.4122 0.058 Uiso 1 1 calc R U
C23 C 0.53782(17) 0.8030(2) 0.44743(11) 0.0471(5) Uani 1 1 d . .
H23A H 0.4636 0.8028 0.4461 0.071 Uiso 1 1 calc R U
H23B H 0.5686 0.8610 0.4896 0.071 Uiso 1 1 calc R U
H23C H 0.5641 0.7146 0.4575 0.071 Uiso 1 1 calc R U
O1S O 0.50089(9) 0.34900(12) 0.22572(8) 0.0310(3) Uani 1 1 d . .
C2S C 0.41179(14) 0.26841(19) 0.22738(13) 0.0372(4) Uani 1 1 d . .
H2 H 0.3504 0.3224 0.2301 0.045 Uiso 1 1 calc R U
H2B H 0.4210 0.2088 0.2733 0.045 Uiso 1 1 calc R U
C3S C 0.40284(18) 0.1944(3) 0.15181(18) 0.0694(8) Uani 1 1 d . .
H3A H 0.3627 0.2440 0.1086 0.083 Uiso 1 1 calc R U
H3B H 0.3694 0.1094 0.1573 0.083 Uiso 1 1 calc R U
C4S C 0.50985(18) 0.1759(2) 0.13542(14) 0.0526(6) Uani 1 1 d . .
H4A H 0.5139 0.1844 0.0782 0.063 Uiso 1 1 calc R U
H4B H 0.5356 0.0889 0.1533 0.063 Uiso 1 1 calc R U
C5S C 0.57052(15) 0.2811(2) 0.18117(13) 0.0415(5) Uani 1 1 d . .
H5A H 0.6276 0.2429 0.2174 0.050 Uiso 1 1 calc R U
H5B H 0.5989 0.3417 0.1447 0.050 Uiso 1 1 calc R U
O6S O 0.63389(9) 0.45423(12) 0.37025(7) 0.0305(3) Uani 1 1 d . .
C7S C 0.60429(14) 0.3680(2) 0.43086(11) 0.0359(4) Uani 1 1 d . .
H7A H 0.5488 0.3090 0.4082 0.043 Uiso 1 1 calc R U
H7B H 0.5806 0.4188 0.4742 0.043 Uiso 1 1 calc R U
C8S C 0.69865(14) 0.29195(19) 0.46086(11) 0.0358(4) Uani 1 1 d . .
H8A H 0.7045 0.2128 0.4288 0.043 Uiso 1 1 calc R U
H8B H 0.6993 0.2667 0.5169 0.043 Uiso 1 1 calc R U
C9S C 0.78315(14) 0.38799(19) 0.45148(11) 0.0352(4) Uani 1 1 d . .
H9A H 0.7928 0.4506 0.4959 0.042 Uiso 1 1 calc R U
H9B H 0.8484 0.3427 0.4481 0.042 Uiso 1 1 calc R U
C10S C 0.74404(13) 0.4549(2) 0.37472(12) 0.0352(4) Uani 1 1 d . .
H10A H 0.7701 0.5451 0.3745 0.042 Uiso 1 1 calc R U
H10B H 0.7657 0.4073 0.3294 0.042 Uiso 1 1 calc R U
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'
P P 0.1023 0.0942 '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
O6S Mg1 O1S 95.69(6)
O6S Mg1 N1 160.60(6)
O1S Mg1 N1 103.61(5)
O6S Mg1 N2 105.36(5)
O1S Mg1 N2 158.92(6)
N1 Mg1 N2 55.40(5)
O6S Mg1 S2 103.07(4)
O1S Mg1 S2 99.52(4)
N1 Mg1 S2 75.90(4)
N2 Mg1 S2 74.89(3)
O6S Mg1 S1 98.38(4)
O1S Mg1 S1 103.25(4)
N1 Mg1 S1 75.50(4)
N2 Mg1 S1 75.19(3)
S2 Mg1 S1 146.82(3)
O6S Mg1 P1 125.24(4)
O1S Mg1 P1 126.97(4)
N1 Mg1 P1 38.83(3)
N2 Mg1 P1 38.61(3)
S2 Mg1 P1 101.65(2)
S1 Mg1 P1 45.185(15)
O6S Mg1 P2 128.36(4)
O1S Mg1 P2 124.41(4)
N1 Mg1 P2 38.94(3)
N2 Mg1 P2 38.68(3)
S2 Mg1 P2 45.113(16)
S1 Mg1 P2 101.73(2)
P1 Mg1 P2 56.551(16)
P1 S1 Mg1 75.34(2)
P2 S2 Mg1 75.62(2)
N2 P1 N1 78.58(6)
N2 P1 S1 103.47(5)
N1 P1 S1 102.54(5)
S1 P1 P2 121.27(2)
N2 P1 Mg1 59.18(5)
N1 P1 Mg1 57.67(5)
S1 P1 Mg1 59.472(18)
P2 P1 Mg1 61.799(17)
N2 P2 N1 78.28(6)
N2 P2 S2 102.74(5)
N1 P2 S2 102.89(5)
S2 P2 P1 120.90(2)
N2 P2 Mg1 59.06(5)
N1 P2 Mg1 57.55(5)
S2 P2 Mg1 59.265(19)
P1 P2 Mg1 61.651(16)
C1 N1 P1 121.83(11)
C1 N1 P2 122.86(11)
P1 N1 P2 97.14(7)
C1 N1 Mg1 135.89(11)
P1 N1 Mg1 83.50(5)
P2 N1 Mg1 83.51(5)
C2 N2 P1 122.77(10)
C2 N2 P2 122.38(10)
P1 N2 P2 97.46(7)
C2 N2 Mg1 137.10(10)
P1 N2 Mg1 82.21(5)
P2 N2 Mg1 82.26(5)
N1 C1 C13 108.51(14)
N1 C1 C11 111.13(15)
C13 C1 C11 110.11(17)
N1 C1 C12 108.03(14)
C13 C1 C12 109.24(17)
C11 C1 C12 109.77(17)
C1 C11 H11A 109.5
C1 C11 H11B 109.5
H11A C11 H11B 109.5
C1 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
C1 C12 H12A 109.5
C1 C12 H12B 109.5
H12A C12 H12B 109.5
C1 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
C1 C13 H13A 109.5
C1 C13 H13B 109.5
H13A C13 H13B 109.5
C1 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
N2 C2 C23 108.35(14)
N2 C2 C21 111.10(15)
C23 C2 C21 110.34(17)
N2 C2 C22 108.63(13)
C23 C2 C22 109.52(16)
C21 C2 C22 108.88(16)
C2 C21 H21A 109.5
C2 C21 H21B 109.5
H21A C21 H21B 109.5
C2 C21 H21C 109.5
H21A C21 H21C 109.5
H21B C21 H21C 109.5
C2 C22 H22A 109.5
C2 C22 H22B 109.5
H22A C22 H22B 109.5
C2 C22 H22C 109.5
H22A C22 H22C 109.5
H22B C22 H22C 109.5
C2 C23 H23A 109.5
C2 C23 H23B 109.5
H23A C23 H23B 109.5
C2 C23 H23C 109.5
H23A C23 H23C 109.5
H23B C23 H23C 109.5
C2S O1S C5S 108.23(14)
C2S O1S Mg1 127.67(11)
C5S O1S Mg1 124.02(11)
O1S C2S C3S 104.20(16)
O1S C2S H2 110.9
C3S C2S H2 110.9
O1S C2S H2B 110.9
C3S C2S H2B 110.9
H2 C2S H2B 108.9
C2S C3S C4S 105.16(18)
C2S C3S H3A 110.7
C4S C3S H3A 110.7
C2S C3S H3B 110.7
C4S C3S H3B 110.7
H3A C3S H3B 108.8
C3S C4S C5S 105.37(18)
C3S C4S H4A 110.7
C5S C4S H4A 110.7
C3S C4S H4B 110.7
C5S C4S H4B 110.7
H4A C4S H4B 108.8
O1S C5S C4S 106.61(15)
O1S C5S H5A 110.4
C4S C5S H5A 110.4
O1S C5S H5B 110.4
C4S C5S H5B 110.4
H5A C5S H5B 108.6
C10S O6S C7S 109.34(13)
C10S O6S Mg1 126.64(10)
C7S O6S Mg1 122.60(10)
O6S C7S C8S 105.49(14)
O6S C7S H7A 110.6
C8S C7S H7A 110.6
O6S C7S H7B 110.6
C8S C7S H7B 110.6
H7A C7S H7B 108.8
C7S C8S C9S 102.49(15)
C7S C8S H8A 111.3
C9S C8S H8A 111.3
C7S C8S H8B 111.3
C9S C8S H8B 111.3
H8A C8S H8B 109.2
C10S C9S C8S 102.54(15)
C10S C9S H9A 111.3
C8S C9S H9A 111.3
C10S C9S H9B 111.3
C8S C9S H9B 111.3
H9A C9S H9B 109.2
O6S C10S C9S 105.55(14)
O6S C10S H10A 110.6
C9S C10S H10A 110.6
O6S C10S H10B 110.6
C9S C10S H10B 110.6
H10A C10S H10B 108.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mg1 O6S 2.0360(13)
Mg1 O1S 2.0518(13)
Mg1 N1 2.3908(15)
Mg1 N2 2.4367(15)
Mg1 S2 2.4979(6)
Mg1 S1 2.5030(6)
Mg1 P1 2.8112(7)
Mg1 P2 2.8151(7)
S1 P1 2.0613(6)
S2 P2 2.0590(6)
P1 N2 1.7706(14)
P1 N1 1.7741(14)
P1 P2 2.6652(6)
P2 N2 1.7754(13)
P2 N1 1.7806(14)
N1 C1 1.492(2)
N2 C2 1.488(2)
C1 C13 1.524(3)
C1 C11 1.526(3)
C1 C12 1.526(3)
C11 H11A 0.9800
C11 H11B 0.9800
C11 H11C 0.9800
C12 H12A 0.9800
C12 H12B 0.9800
C12 H12C 0.9800
C13 H13A 0.9800
C13 H13B 0.9800
C13 H13C 0.9800
C2 C23 1.524(2)
C2 C21 1.526(3)
C2 C22 1.526(2)
C21 H21A 0.9800
C21 H21B 0.9800
C21 H21C 0.9800
C22 H22A 0.9800
C22 H22B 0.9800
C22 H22C 0.9800
C23 H23A 0.9800
C23 H23B 0.9800
C23 H23C 0.9800
O1S C2S 1.445(2)
O1S C5S 1.452(2)
C2S C3S 1.489(3)
C2S H2 0.9900
C2S H2B 0.9900
C3S C4S 1.494(3)
C3S H3A 0.9900
C3S H3B 0.9900
C4S C5S 1.502(3)
C4S H4A 0.9900
C4S H4B 0.9900
C5S H5A 0.9900
C5S H5B 0.9900
O6S C10S 1.451(2)
O6S C7S 1.456(2)
C7S C8S 1.504(3)
C7S H7A 0.9900
C7S H7B 0.9900
C8S C9S 1.517(3)
C8S H8A 0.9900
C8S H8B 0.9900
C9S C10S 1.508(3)
C9S H9A 0.9900
C9S H9B 0.9900
C10S H10A 0.9900
C10S H10B 0.9900
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
N2 P1 N1 C1 158.14(13)
S1 P1 N1 C1 -100.41(12)
P2 P1 N1 C1 136.16(15)
Mg1 P1 N1 C1 -141.24(14)
N2 P1 N1 P2 21.98(6)
S1 P1 N1 P2 123.43(5)
Mg1 P1 N1 P2 82.60(6)
N2 P1 N1 Mg1 -60.62(5)
S1 P1 N1 Mg1 40.83(4)
P2 P1 N1 Mg1 -82.60(6)
N2 P2 N1 C1 -157.48(14)
S2 P2 N1 C1 101.95(13)
P1 P2 N1 C1 -135.53(16)
Mg1 P2 N1 C1 141.89(15)
N2 P2 N1 P1 -21.94(6)
S2 P2 N1 P1 -122.52(5)
Mg1 P2 N1 P1 -82.58(6)
N2 P2 N1 Mg1 60.64(5)
S2 P2 N1 Mg1 -39.94(4)
P1 P2 N1 Mg1 82.58(6)
N1 P1 N2 C2 -158.67(13)
S1 P1 N2 C2 100.99(12)
P2 P1 N2 C2 -136.61(15)
Mg1 P1 N2 C2 142.31(14)
N1 P1 N2 P2 -22.06(6)
S1 P1 N2 P2 -122.40(5)
Mg1 P1 N2 P2 -81.09(6)
N1 P1 N2 Mg1 59.02(5)
S1 P1 N2 Mg1 -41.31(4)
P2 P1 N2 Mg1 81.09(6)
N1 P2 N2 C2 158.85(13)
S2 P2 N2 C2 -100.40(12)
P1 P2 N2 C2 136.84(15)
Mg1 P2 N2 C2 -142.12(14)
N1 P2 N2 P1 22.00(7)
S2 P2 N2 P1 122.76(5)
Mg1 P2 N2 P1 81.04(6)
N1 P2 N2 Mg1 -59.03(5)
S2 P2 N2 Mg1 41.72(4)
P1 P2 N2 Mg1 -81.04(6)
P1 N1 C1 C13 -178.40(13)
P2 N1 C1 C13 -53.29(19)
Mg1 N1 C1 C13 64.9(2)
P1 N1 C1 C11 -57.20(19)
P2 N1 C1 C11 67.91(19)
Mg1 N1 C1 C11 -173.86(14)
P1 N1 C1 C12 63.29(18)
P2 N1 C1 C12 -171.61(13)
Mg1 N1 C1 C12 -53.4(2)
P1 N2 C2 C23 -173.25(13)
P2 N2 C2 C23 60.51(18)
Mg1 N2 C2 C23 -56.1(2)
P1 N2 C2 C21 65.39(18)
P2 N2 C2 C21 -60.85(18)
Mg1 N2 C2 C21 -177.48(13)
P1 N2 C2 C22 -54.35(18)
P2 N2 C2 C22 179.41(12)
Mg1 N2 C2 C22 62.77(19)
C5S O1S C2S C3S -30.3(2)
Mg1 O1S C2S C3S 152.74(16)
O1S C2S C3S C4S 32.1(3)
C2S C3S C4S C5S -22.1(3)
C2S O1S C5S C4S 16.5(2)
Mg1 O1S C5S C4S -166.41(14)
C3S C4S C5S O1S 4.0(3)
C10S O6S C7S C8S -12.6(2)
Mg1 O6S C7S C8S 154.65(12)
O6S C7S C8S C9S 31.46(19)
C7S C8S C9S C10S -37.95(19)
C7S O6S C10S C9S -11.7(2)
Mg1 O6S C10S C9S -178.34(12)
C8S C9S C10S O6S 30.94(19)
