#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:16:30 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/74/4087470.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_4087470
loop_
_publ_author_name
'Han, Tomasz'
'Petrus, Rafał'
'Bykowski, Dominik'
'Jerzykiewicz, Lucjan'
'Sobota, Piotr'
_publ_section_title
;
 Synthesis and Structural Characterization of Magnesium Drug Complexes:
 Efficient Initiators for Forming Polylactide--Drug Conjugates
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4871
_journal_paper_doi               10.1021/acs.organomet.5b00146
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C48 H66 Mg2 N2 O2'
_chemical_formula_sum            'C48 H66 Mg2 N2 O2'
_chemical_formula_weight         751.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                96.53(2)
_cell_angle_beta                 93.75(2)
_cell_angle_gamma                112.64(2)
_cell_formula_units_Z            1
_cell_length_a                   10.312(3)
_cell_length_b                   10.438(3)
_cell_length_c                   10.753(3)
_cell_measurement_reflns_used    8452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1053.7(6)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.33 Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
' DIAMOND. Version 3.1f. (Brandenburg, K.  2007)'
_computing_publication_material
;
SHELXTL. Version 6.14 (Bruker, 2003)
Platon Version 1.081 (Spek, A. L. 2005)
enCIFer Version 1.2, (Allen et al.,  2004)
publCIF Version 1.0_c  (Westrip, S. P. 2007)
;
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       ω
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15115
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                3062
_reflns_number_total             5054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00146_si_001.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        1053.8(5)
_cod_database_code               4087470
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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
Mg1 Mg 0.44176(6) 0.45141(6) 0.36724(6) 0.01755(15) Uani 1 1 d .
O1 O 0.56012(12) 0.63375(12) 0.47709(11) 0.0174(3) Uani 1 1 d .
N1 N 0.25819(15) 0.50862(15) 0.34567(14) 0.0194(3) Uani 1 1 d .
C1 C 0.56829(19) 0.76838(18) 0.45384(17) 0.0182(4) Uani 1 1 d .
C2 C 0.41638(19) 0.76395(19) 0.44209(17) 0.0210(4) Uani 1 1 d .
H2A H 0.3756 0.7392 0.5212 0.025 Uiso 1 1 calc R
H2B H 0.4218 0.8593 0.4338 0.025 Uiso 1 1 calc R
C3 C 0.31567(18) 0.66109(18) 0.33175(18) 0.0207(4) Uani 1 1 d .
H3A H 0.2347 0.6882 0.3164 0.025 Uiso 1 1 calc R
H3B H 0.3657 0.6724 0.2557 0.025 Uiso 1 1 calc R
C4 C 0.1688(2) 0.42963(19) 0.22530(18) 0.0252(4) Uani 1 1 d .
H4A H 0.2290 0.4430 0.1559 0.030 Uiso 1 1 calc R
H4B H 0.0970 0.4683 0.2066 0.030 Uiso 1 1 calc R
C5 C 0.0945(2) 0.2735(2) 0.2306(2) 0.0299(5) Uani 1 1 d .
H5A H 0.0354 0.2256 0.1494 0.036 Uiso 1 1 calc R
H5B H 0.1659 0.2330 0.2437 0.036 Uiso 1 1 calc R
C6 C 0.0021(2) 0.2491(2) 0.3369(2) 0.0302(5) Uani 1 1 d .
H6A H -0.0756 0.2804 0.3197 0.036 Uiso 1 1 calc R
H6B H -0.0403 0.1477 0.3433 0.036 Uiso 1 1 calc R
C7 C 0.0916(2) 0.33076(19) 0.45967(19) 0.0257(4) Uani 1 1 d .
H7A H 0.1616 0.2909 0.4815 0.031 Uiso 1 1 calc R
H7B H 0.0301 0.3208 0.5280 0.031 Uiso 1 1 calc R
C8 C 0.16901(19) 0.48590(19) 0.45052(18) 0.0233(4) Uani 1 1 d .
H8A H 0.0988 0.5279 0.4378 0.028 Uiso 1 1 calc R
H8B H 0.2295 0.5345 0.5309 0.028 Uiso 1 1 calc R
C9 C 0.63303(18) 0.80566(19) 0.33105(17) 0.0202(4) Uani 1 1 d .
C10 C 0.69666(19) 0.72727(19) 0.26770(17) 0.0228(4) Uani 1 1 d .
H10A H 0.7008 0.6479 0.3003 0.027 Uiso 1 1 calc R
C11 C 0.7549(2) 0.7629(2) 0.15668(18) 0.0299(5) Uani 1 1 d .
H11A H 0.7968 0.7068 0.1138 0.036 Uiso 1 1 calc R
C12 C 0.7520(2) 0.8783(2) 0.10902(19) 0.0336(5) Uani 1 1 d .
H12A H 0.7922 0.9026 0.0337 0.040 Uiso 1 1 calc R
C13 C 0.6900(2) 0.9588(2) 0.17179(19) 0.0318(5) Uani 1 1 d .
H13A H 0.6877 1.0390 0.1394 0.038 Uiso 1 1 calc R
C14 C 0.6314(2) 0.9232(2) 0.28158(19) 0.0268(4) Uani 1 1 d .
H14A H 0.5894 0.9796 0.3239 0.032 Uiso 1 1 calc R
C15 C 0.66323(19) 0.88078(18) 0.56467(17) 0.0188(4) Uani 1 1 d .
C16 C 0.6122(2) 0.89904(19) 0.67923(18) 0.0223(4) Uani 1 1 d .
H16A H 0.5161 0.8448 0.6877 0.027 Uiso 1 1 calc R
C17 C 0.6978(2) 0.9943(2) 0.78126(18) 0.0261(4) Uani 1 1 d .
H17A H 0.6596 1.0065 0.8576 0.031 Uiso 1 1 calc R
C18 C 0.8392(2) 1.07161(19) 0.77202(18) 0.0266(4) Uani 1 1 d .
H18A H 0.8990 1.1348 0.8425 0.032 Uiso 1 1 calc R
C19 C 0.8922(2) 1.05603(19) 0.65977(18) 0.0259(4) Uani 1 1 d .
H19A H 0.9889 1.1096 0.6526 0.031 Uiso 1 1 calc R
C20 C 0.80585(19) 0.96292(18) 0.55716(18) 0.0222(4) Uani 1 1 d .
H20A H 0.8440 0.9545 0.4801 0.027 Uiso 1 1 calc R
C21 C 0.49216(19) 0.38790(19) 0.18708(17) 0.0223(4) Uani 1 1 d .
H21A H 0.4155 0.2960 0.1525 0.027 Uiso 1 1 calc R
H21B H 0.4856 0.4555 0.1320 0.027 Uiso 1 1 calc R
C22 C 0.6325(2) 0.3726(2) 0.16963(17) 0.0231(4) Uani 1 1 d .
H22A H 0.7112 0.4622 0.2064 0.028 Uiso 1 1 calc R
H22B H 0.6380 0.2994 0.2183 0.028 Uiso 1 1 calc R
C23 C 0.6547(2) 0.3349(2) 0.03567(19) 0.0335(5) Uani 1 1 d .
H23A H 0.6364 0.4000 -0.0162 0.040 Uiso 1 1 calc R
H23B H 0.5851 0.2388 0.0024 0.040 Uiso 1 1 calc R
C24 C 0.8040(2) 0.3413(2) 0.0218(2) 0.0350(5) Uani 1 1 d .
H24A H 0.8123 0.3182 -0.0675 0.053 Uiso 1 1 calc R
H24B H 0.8213 0.2736 0.0694 0.053 Uiso 1 1 calc R
H24C H 0.8737 0.4361 0.0546 0.053 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'
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
O1 Mg1 N1 92.69(6) . . yes
O1 Mg1 C21 123.46(7) . . yes
O1 Mg1 O1 85.40(6) . 2_666 yes
N1 Mg1 C21 110.56(8) . . yes
O1 Mg1 N1 109.52(7) 2_666 . yes
O1 Mg1 C21 128.24(7) 2_666 . yes
Mg1 O1 C1 124.96(11) . . yes
Mg1 O1 Mg1 94.60(6) . 2_666 yes
Mg1 O1 C1 133.14(11) 2_666 . yes
Mg1 N1 C3 106.37(12) . . yes
Mg1 N1 C4 108.79(12) . . yes
Mg1 N1 C8 115.77(12) . . yes
C3 N1 C4 106.94(14) . . yes
C3 N1 C8 109.29(14) . . yes
C4 N1 C8 109.31(15) . . yes
O1 C1 C2 107.89(15) . . yes
O1 C1 C9 111.34(15) . . yes
O1 C1 C15 108.95(15) . . yes
C2 C1 C9 109.16(15) . . no
C2 C1 C15 111.06(16) . . no
C9 C1 C15 108.46(15) . . no
C1 C2 C3 115.32(16) . . no
N1 C3 C2 116.85(15) . . yes
N1 C4 C5 112.27(16) . . yes
C4 C5 C6 110.61(17) . . no
C5 C6 C7 109.19(17) . . no
C6 C7 C8 111.68(16) . . no
N1 C8 C7 112.31(16) . . yes
C1 C9 C10 121.90(17) . . no
C1 C9 C14 120.29(17) . . no
C10 C9 C14 117.80(17) . . no
C9 C10 C11 121.03(18) . . no
C10 C11 C12 120.48(19) . . no
C11 C12 C13 119.30(19) . . no
C12 C13 C14 120.33(19) . . no
C9 C14 C13 121.05(19) . . no
C1 C15 C16 121.10(17) . . no
C1 C15 C20 121.89(17) . . no
C16 C15 C20 116.92(17) . . no
C15 C16 C17 121.79(19) . . no
C16 C17 C18 120.00(19) . . no
C17 C18 C19 119.38(18) . . no
C18 C19 C20 120.53(19) . . no
C15 C20 C19 121.35(18) . . no
Mg1 C21 C22 122.47(13) . . yes
C21 C22 C23 115.68(17) . . no
C22 C23 C24 113.49(18) . . no
C1 C2 H2A 108.00 . . no
C1 C2 H2B 108.00 . . no
C3 C2 H2A 108.00 . . no
C3 C2 H2B 108.00 . . no
H2A C2 H2B 107.00 . . no
N1 C3 H3A 108.00 . . no
N1 C3 H3B 108.00 . . no
C2 C3 H3A 108.00 . . no
C2 C3 H3B 108.00 . . no
H3A C3 H3B 107.00 . . no
N1 C4 H4A 109.00 . . no
N1 C4 H4B 109.00 . . no
C5 C4 H4A 109.00 . . no
C5 C4 H4B 109.00 . . no
H4A C4 H4B 108.00 . . no
C4 C5 H5A 109.00 . . no
C4 C5 H5B 110.00 . . no
C6 C5 H5A 110.00 . . no
C6 C5 H5B 110.00 . . no
H5A C5 H5B 108.00 . . no
C5 C6 H6A 110.00 . . no
C5 C6 H6B 110.00 . . no
C7 C6 H6A 110.00 . . no
C7 C6 H6B 110.00 . . no
H6A C6 H6B 108.00 . . no
C6 C7 H7A 109.00 . . no
C6 C7 H7B 109.00 . . no
C8 C7 H7A 109.00 . . no
C8 C7 H7B 109.00 . . no
H7A C7 H7B 108.00 . . no
N1 C8 H8A 109.00 . . no
N1 C8 H8B 109.00 . . no
C7 C8 H8A 109.00 . . no
C7 C8 H8B 109.00 . . no
H8A C8 H8B 108.00 . . no
C9 C10 H10A 119.00 . . no
C11 C10 H10A 119.00 . . no
C10 C11 H11A 120.00 . . no
C12 C11 H11A 120.00 . . no
C11 C12 H12A 120.00 . . no
C13 C12 H12A 120.00 . . no
C12 C13 H13A 120.00 . . no
C14 C13 H13A 120.00 . . no
C9 C14 H14A 119.00 . . no
C13 C14 H14A 119.00 . . no
C15 C16 H16A 119.00 . . no
C17 C16 H16A 119.00 . . no
C16 C17 H17A 120.00 . . no
C18 C17 H17A 120.00 . . no
C17 C18 H18A 120.00 . . no
C19 C18 H18A 120.00 . . no
C18 C19 H19A 120.00 . . no
C20 C19 H19A 120.00 . . no
C15 C20 H20A 119.00 . . no
C19 C20 H20A 119.00 . . no
Mg1 C21 H21A 107.00 . . no
Mg1 C21 H21B 107.00 . . no
C22 C21 H21A 107.00 . . no
C22 C21 H21B 107.00 . . no
H21A C21 H21B 107.00 . . no
C21 C22 H22A 108.00 . . no
C21 C22 H22B 108.00 . . no
C23 C22 H22A 108.00 . . no
C23 C22 H22B 108.00 . . no
H22A C22 H22B 107.00 . . no
C22 C23 H23A 109.00 . . no
C22 C23 H23B 109.00 . . no
C24 C23 H23A 109.00 . . no
C24 C23 H23B 109.00 . . no
H23A C23 H23B 108.00 . . no
C23 C24 H24A 109.00 . . no
C23 C24 H24B 109.00 . . no
C23 C24 H24C 109.00 . . no
H24A C24 H24B 109.00 . . no
H24A C24 H24C 110.00 . . no
H24B C24 H24C 109.00 . . no
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 O1 2.005(2) . yes
Mg1 N1 2.200(2) . yes
Mg1 C21 2.137(2) . yes
Mg1 O1 1.980(2) 2_666 yes
O1 C1 1.427(2) . yes
N1 C3 1.499(2) . yes
N1 C4 1.490(2) . yes
N1 C8 1.484(3) . yes
C1 C2 1.546(3) . no
C1 C9 1.540(3) . no
C1 C15 1.549(3) . no
C2 C3 1.526(3) . no
C4 C5 1.520(3) . no
C5 C6 1.517(3) . no
C6 C7 1.517(3) . no
C7 C8 1.523(3) . no
C9 C10 1.382(3) . no
C9 C14 1.397(3) . no
C10 C11 1.395(3) . no
C11 C12 1.371(3) . no
C12 C13 1.383(3) . no
C13 C14 1.385(3) . no
C15 C16 1.393(3) . no
C15 C20 1.402(3) . no
C16 C17 1.386(3) . no
C17 C18 1.385(3) . no
C18 C19 1.376(3) . no
C19 C20 1.384(3) . no
C21 C22 1.537(3) . no
C22 C23 1.505(3) . no
C23 C24 1.533(3) . no
C2 H2A 0.9900 . no
C2 H2B 0.9900 . no
C3 H3A 0.9900 . no
C3 H3B 0.9900 . no
C4 H4A 0.9900 . no
C4 H4B 0.9900 . no
C5 H5A 0.9900 . no
C5 H5B 0.9900 . no
C6 H6A 0.9900 . no
C6 H6B 0.9900 . no
C7 H7A 0.9900 . no
C7 H7B 0.9900 . no
C8 H8A 0.9900 . no
C8 H8B 0.9900 . no
C10 H10A 0.9500 . no
C11 H11A 0.9500 . no
C12 H12A 0.9500 . no
C13 H13A 0.9500 . no
C14 H14A 0.9500 . no
C16 H16A 0.9500 . no
C17 H17A 0.9500 . no
C18 H18A 0.9500 . no
C19 H19A 0.9500 . no
C20 H20A 0.9500 . no
C21 H21A 0.9900 . no
C21 H21B 0.9900 . no
C22 H22A 0.9900 . no
C22 H22B 0.9900 . no
C23 H23A 0.9900 . no
C23 H23B 0.9900 . no
C24 H24A 0.9800 . no
C24 H24B 0.9800 . no
C24 H24C 0.9800 . no
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Mg1 O1 C1 -43.91(14) . . . no
N1 Mg1 O1 Mg1 109.38(7) . . 2_666 no
C21 Mg1 O1 C1 72.99(16) . . . no
C21 Mg1 O1 Mg1 -133.72(8) . . 2_666 no
O1 Mg1 O1 C1 -153.30(14) 2_666 . . no
O1 Mg1 O1 Mg1 0.00(7) 2_666 . 2_666 no
O1 Mg1 N1 C3 39.62(11) . . . no
O1 Mg1 N1 C4 154.49(11) . . . no
O1 Mg1 N1 C8 -81.99(12) . . . no
C21 Mg1 N1 C3 -87.76(12) . . . no
C21 Mg1 N1 C4 27.11(13) . . . no
C21 Mg1 N1 C8 150.63(12) . . . no
O1 Mg1 N1 C3 125.69(11) 2_666 . . no
O1 Mg1 N1 C4 -119.44(11) 2_666 . . no
O1 Mg1 N1 C8 4.07(14) 2_666 . . no
O1 Mg1 C21 C22 58.51(17) . . . no
N1 Mg1 C21 C22 166.45(14) . . . no
O1 Mg1 C21 C22 -54.96(18) 2_666 . . no
O1 Mg1 O1 Mg1 0.00(7) . 2_666 2_666 no
O1 Mg1 O1 C1 -149.68(16) . 2_666 2_666 no
N1 Mg1 O1 Mg1 -91.23(7) . 2_666 2_666 no
N1 Mg1 O1 C1 119.09(16) . 2_666 2_666 no
C21 Mg1 O1 Mg1 129.85(9) . 2_666 2_666 no
C21 Mg1 O1 C1 -19.8(2) . 2_666 2_666 no
Mg1 O1 C1 C2 55.74(18) . . . no
Mg1 O1 C1 C9 -64.02(19) . . . no
Mg1 O1 C1 C15 176.40(12) . . . no
Mg1 O1 C1 C2 -86.39(18) 2_666 . . no
Mg1 O1 C1 C9 153.85(13) 2_666 . . no
Mg1 O1 C1 C15 34.3(2) 2_666 . . no
Mg1 N1 C3 C2 -61.45(18) . . . no
C4 N1 C3 C2 -177.58(17) . . . no
C8 N1 C3 C2 64.2(2) . . . no
Mg1 N1 C4 C5 69.90(18) . . . no
C3 N1 C4 C5 -175.60(17) . . . no
C8 N1 C4 C5 -57.4(2) . . . no
Mg1 N1 C8 C7 -67.29(18) . . . no
C3 N1 C8 C7 172.67(16) . . . no
C4 N1 C8 C7 56.0(2) . . . no
O1 C1 C2 C3 -63.34(19) . . . no
C9 C1 C2 C3 57.8(2) . . . no
C15 C1 C2 C3 177.32(15) . . . no
O1 C1 C9 C10 -10.7(3) . . . no
O1 C1 C9 C14 170.60(17) . . . no
C2 C1 C9 C10 -129.74(19) . . . no
C2 C1 C9 C14 51.6(2) . . . no
C15 C1 C9 C10 109.1(2) . . . no
C15 C1 C9 C14 -69.5(2) . . . no
O1 C1 C15 C16 -77.6(2) . . . no
O1 C1 C15 C20 98.7(2) . . . no
C2 C1 C15 C16 41.1(2) . . . no
C2 C1 C15 C20 -142.55(18) . . . no
C9 C1 C15 C16 161.07(18) . . . no
C9 C1 C15 C20 -22.6(2) . . . no
C1 C2 C3 N1 76.2(2) . . . no
N1 C4 C5 C6 58.4(2) . . . no
C4 C5 C6 C7 -55.5(2) . . . no
C5 C6 C7 C8 54.7(2) . . . no
C6 C7 C8 N1 -56.2(2) . . . no
C1 C9 C10 C11 -179.90(18) . . . no
C14 C9 C10 C11 -1.2(3) . . . no
C1 C9 C14 C13 179.54(19) . . . no
C10 C9 C14 C13 0.8(3) . . . no
C9 C10 C11 C12 1.0(3) . . . no
C10 C11 C12 C13 -0.3(3) . . . no
C11 C12 C13 C14 0.0(3) . . . no
C12 C13 C14 C9 -0.2(3) . . . no
C1 C15 C16 C17 176.77(18) . . . no
C20 C15 C16 C17 0.3(3) . . . no
C1 C15 C20 C19 -175.41(18) . . . no
C16 C15 C20 C19 1.1(3) . . . no
C15 C16 C17 C18 -1.8(3) . . . no
C16 C17 C18 C19 2.0(3) . . . no
C17 C18 C19 C20 -0.7(3) . . . no
C18 C19 C20 C15 -0.8(3) . . . no
Mg1 C21 C22 C23 -176.67(13) . . . no
C21 C22 C23 C24 171.85(16) . . . no
