#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:19:38 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/78/7127815.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_7127815
loop_
_publ_author_name
'de Bruin-Dickason, Caspar N'
'Rosengarten, Christopher A.'
'Deacon, Glen B.'
'Jones, Cameron'
_publ_section_title
;
 Enantiopure dimagnesium(i) and magnesium(ii) hydride complexes
 incorporating chiral amidinate or β-diketiminate ligands.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1599
_journal_page_last               1602
_journal_paper_doi               10.1039/d0cc07947b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C108 H124 Mg2 N4 O4'
_chemical_formula_weight         1590.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-12-03 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.348(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2573(8)
_cell_length_b                   23.7844(17)
_cell_length_c                   14.6312(11)
_cell_measurement_reflns_used    3729
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      2.24
_cell_volume                     4448.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1718
_diffrn_reflns_av_unetI/netI     0.2251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39019
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.947
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 2222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         16478
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0752P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2204
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                8393
_reflns_number_total             16478
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07947b2.cif
_cod_data_source_block           Cj1473
_cod_depositor_comments
'Adding full bibliography for 7127812--7127817.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7127815
_shelx_shelxl_version_number     2016/6
_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   0.987
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg -0.1023(2) 0.76816(12) -0.3516(2) 0.0258(7) Uani 1 1 d D . . . .
O1 O 0.0571(4) 0.7538(3) -0.3066(4) 0.0360(17) Uani 1 1 d . . . . .
N1 N -0.1386(5) 0.7582(3) -0.4973(5) 0.0308(19) Uani 1 1 d . . . . .
C1 C -0.1507(9) 0.7105(4) -0.5630(8) 0.048(3) Uani 1 1 d . . . . .
H3 H -0.122247 0.721526 -0.617321 0.057 Uiso 1 1 calc R U . . .
H1 H -0.150(5) 0.6975(14) -0.317(5) 0.013(19) Uiso 1 1 d D . . . .
Mg2 Mg -0.16481(19) 0.72585(12) -0.1880(2) 0.0202(6) Uani 1 1 d D . . . .
O2 O -0.3203(4) 0.7473(3) -0.2224(4) 0.0338(16) Uani 1 1 d . . . . .
N2 N -0.1255(5) 0.8435(3) -0.4374(5) 0.0252(17) Uani 1 1 d . . . . .
C2 C -0.0861(10) 0.6607(5) -0.5108(9) 0.065(4) Uani 1 1 d . . . . .
H2A H -0.011398 0.668819 -0.500108 0.097 Uiso 1 1 calc R U . . .
H2B H -0.103892 0.626619 -0.549230 0.097 Uiso 1 1 calc R U . . .
H2C H -0.101926 0.655075 -0.449658 0.097 Uiso 1 1 calc R U . . .
H2 H -0.113(5) 0.7931(16) -0.229(5) 0.02(2) Uiso 1 1 d D . . . .
O3 O 0.3516(11) 0.8128(6) 0.0046(12) 0.181(6) Uani 1 1 d D U . . .
N3 N -0.1078(5) 0.7328(3) -0.0391(5) 0.0213(16) Uani 1 1 d . . . . .
C3 C -0.2612(10) 0.6906(5) -0.6017(8) 0.048(3) Uani 1 1 d . U . . .
O4 O -0.3098(9) 1.2046(5) -0.3467(9) 0.132(4) Uani 1 1 d D U . . .
N4 N -0.1708(5) 0.6528(3) -0.1053(5) 0.0150(15) Uani 1 1 d . . . . .
C4 C -0.3447(8) 0.7148(5) -0.5726(8) 0.056(3) Uani 1 1 d . U . . .
H4 H -0.330284 0.743542 -0.525824 0.067 Uiso 1 1 calc R U . . .
C5 C -0.4493(10) 0.6974(6) -0.6109(10) 0.080(5) Uani 1 1 d . U . . .
H5 H -0.505732 0.712948 -0.590605 0.096 Uiso 1 1 calc R U . . .
C6 C -0.4649(11) 0.6539(6) -0.6842(10) 0.074(4) Uani 1 1 d . U . . .
H6 H -0.533818 0.641304 -0.713803 0.089 Uiso 1 1 calc R U . . .
C7 C -0.3848(14) 0.6317(7) -0.7099(11) 0.089(5) Uani 1 1 d . U . . .
H7 H -0.398178 0.602776 -0.756285 0.106 Uiso 1 1 calc R U . . .
C8 C -0.2848(13) 0.6486(5) -0.6730(9) 0.076(4) Uani 1 1 d . U . . .
H8 H -0.230179 0.632230 -0.694920 0.091 Uiso 1 1 calc R U . . .
C9 C -0.1371(6) 0.8135(4) -0.5170(7) 0.027(2) Uani 1 1 d . . . . .
C10 C -0.1408(7) 0.8361(4) -0.6172(7) 0.030(2) Uani 1 1 d . . . . .
C11 C -0.1445(8) 0.9002(4) -0.6260(7) 0.041(3) Uani 1 1 d . . . . .
H11A H -0.080658 0.916320 -0.584354 0.062 Uiso 1 1 calc R U . . .
H11B H -0.205550 0.914567 -0.607486 0.062 Uiso 1 1 calc R U . . .
H11C H -0.149627 0.910924 -0.691751 0.062 Uiso 1 1 calc R U . . .
C12 C -0.2386(7) 0.8146(4) -0.6918(7) 0.038(3) Uani 1 1 d . . . . .
H12A H -0.247194 0.835792 -0.750852 0.057 Uiso 1 1 calc R U . . .
H12B H -0.300569 0.819900 -0.668149 0.057 Uiso 1 1 calc R U . . .
H12C H -0.230165 0.774604 -0.703775 0.057 Uiso 1 1 calc R U . . .
C13 C -0.0367(7) 0.8185(5) -0.6394(7) 0.041(3) Uani 1 1 d . . . . .
H13A H 0.021583 0.839352 -0.598164 0.062 Uiso 1 1 calc R U . . .
H13B H -0.040716 0.826943 -0.705805 0.062 Uiso 1 1 calc R U . . .
H13C H -0.025444 0.778068 -0.628163 0.062 Uiso 1 1 calc R U . . .
C14 C -0.1258(7) 0.9034(4) -0.4276(6) 0.027(2) Uani 1 1 d . . . . .
C15 C -0.2214(6) 0.9321(4) -0.4329(6) 0.0200(19) Uani 1 1 d . . . . .
C16 C -0.2202(6) 0.9900(4) -0.4217(6) 0.026(2) Uani 1 1 d . . . . .
H16 H -0.284388 1.008958 -0.425884 0.031 Uiso 1 1 calc R U . . .
C17 C -0.1294(6) 1.0212(4) -0.4047(6) 0.026(2) Uani 1 1 d . . . . .
C18 C -0.0359(6) 0.9924(4) -0.3906(6) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.027806 1.012933 -0.373341 0.033 Uiso 1 1 calc R U . . .
C19 C -0.0319(6) 0.9344(4) -0.4009(6) 0.023(2) Uani 1 1 d . . . . .
C20 C 0.0743(6) 0.9057(4) -0.3763(6) 0.027(2) Uani 1 1 d . . . . .
H20 H 0.060740 0.864278 -0.379773 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1307(6) 0.9191(4) -0.2728(7) 0.025(2) Uani 1 1 d . . . . .
C22 C 0.0843(7) 0.9007(4) -0.2034(7) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.023534 0.877781 -0.220418 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1265(8) 0.9158(4) -0.1086(7) 0.040(3) Uani 1 1 d . . . . .
H23 H 0.094397 0.902766 -0.061745 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2124(7) 0.9488(4) -0.0828(7) 0.031(2) Uani 1 1 d . . . . .
H24 H 0.240281 0.958957 -0.018206 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2597(7) 0.9676(4) -0.1510(7) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.320634 0.990389 -0.133532 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2164(6) 0.9527(4) -0.2463(7) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.247811 0.966488 -0.293200 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1436(7) 0.9182(4) -0.4431(7) 0.035(3) Uani 1 1 d . . . . .
C28 C 0.2329(7) 0.8870(5) -0.4354(8) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.250509 0.858647 -0.388147 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2975(8) 0.8957(6) -0.4937(9) 0.065(4) Uani 1 1 d . . . . .
H29 H 0.358238 0.873201 -0.487017 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2733(8) 0.9378(6) -0.5631(9) 0.064(4) Uani 1 1 d . . . . .
H30 H 0.318555 0.945016 -0.602398 0.077 Uiso 1 1 calc R U . . .
C31 C 0.1845(7) 0.9679(6) -0.5734(8) 0.059(4) Uani 1 1 d . . . . .
H31 H 0.166211 0.995414 -0.621975 0.071 Uiso 1 1 calc R U . . .
C32 C 0.1196(7) 0.9592(5) -0.5140(8) 0.049(3) Uani 1 1 d . . . . .
H32 H 0.058381 0.981455 -0.521705 0.059 Uiso 1 1 calc R U . . .
C33 C -0.1322(7) 1.0849(4) -0.3974(7) 0.032(2) Uani 1 1 d . . . . .
H33A H -0.074220 1.097650 -0.344901 0.049 Uiso 1 1 calc R U . . .
H33B H -0.198732 1.096570 -0.385891 0.049 Uiso 1 1 calc R U . . .
H33C H -0.125616 1.101688 -0.456744 0.049 Uiso 1 1 calc R U . . .
C34 C -0.3239(6) 0.8997(4) -0.4438(6) 0.025(2) Uani 1 1 d . . . . .
H34 H -0.304612 0.860258 -0.422434 0.030 Uiso 1 1 calc R U . . .
C35 C -0.3929(6) 0.8963(4) -0.5471(7) 0.029(2) Uani 1 1 d . . . . .
C36 C -0.3979(7) 0.9396(4) -0.6121(7) 0.034(2) Uani 1 1 d . . . . .
H36 H -0.355654 0.972073 -0.594006 0.041 Uiso 1 1 calc R U . . .
C37 C -0.4638(7) 0.9360(5) -0.7028(7) 0.038(3) Uani 1 1 d . . . . .
H37 H -0.466360 0.965592 -0.746944 0.046 Uiso 1 1 calc R U . . .
C38 C -0.5255(7) 0.8892(5) -0.7283(9) 0.050(3) Uani 1 1 d . . . . .
H38 H -0.570774 0.886799 -0.790500 0.060 Uiso 1 1 calc R U . . .
C39 C -0.5232(7) 0.8454(5) -0.6657(8) 0.042(3) Uani 1 1 d . . . . .
H39 H -0.565893 0.813099 -0.684374 0.051 Uiso 1 1 calc R U . . .
C40 C -0.4566(6) 0.8497(4) -0.5740(7) 0.033(2) Uani 1 1 d . . . . .
H40 H -0.455160 0.820359 -0.529720 0.040 Uiso 1 1 calc R U . . .
C41 C -0.3860(6) 0.9235(4) -0.3795(7) 0.025(2) Uani 1 1 d . . . . .
C42 C -0.4669(6) 0.9622(5) -0.4094(8) 0.041(3) Uani 1 1 d . . . . .
H42 H -0.486048 0.973737 -0.473857 0.049 Uiso 1 1 calc R U . . .
C43 C -0.5203(8) 0.9843(5) -0.3480(9) 0.052(3) Uani 1 1 d . . . . .
H43 H -0.575585 1.010392 -0.370443 0.063 Uiso 1 1 calc R U . . .
C44 C -0.4928(7) 0.9683(5) -0.2548(8) 0.046(3) Uani 1 1 d . . . . .
H44 H -0.528777 0.983416 -0.212219 0.055 Uiso 1 1 calc R U . . .
C45 C -0.4139(8) 0.9307(5) -0.2230(8) 0.047(3) Uani 1 1 d . . . . .
H45 H -0.395886 0.919635 -0.158324 0.057 Uiso 1 1 calc R U . . .
C46 C -0.3592(7) 0.9082(5) -0.2835(7) 0.038(3) Uani 1 1 d . . . . .
H46 H -0.303732 0.882431 -0.259835 0.046 Uiso 1 1 calc R U . . .
C47 C 0.1115(7) 0.7397(5) -0.2106(8) 0.046(3) Uani 1 1 d . . . . .
H47A H 0.069832 0.712675 -0.184301 0.055 Uiso 1 1 calc R U . . .
H47B H 0.122721 0.773922 -0.170689 0.055 Uiso 1 1 calc R U . . .
C48 C 0.2145(7) 0.7141(6) -0.2113(8) 0.060(4) Uani 1 1 d D . . . .
H48A H 0.269477 0.723411 -0.152843 0.072 Uiso 1 1 calc R U . A 1
H48B H 0.209368 0.672809 -0.218954 0.072 Uiso 1 1 calc R U . A 1
C49 C 0.2345(10) 0.7420(16) -0.2963(14) 0.071(10) Uani 0.64(5) 1 d D . P B 1
H49A H 0.282854 0.719265 -0.322491 0.085 Uiso 0.64(5) 1 calc R U P B 1
H49B H 0.265129 0.779860 -0.280081 0.085 Uiso 0.64(5) 1 calc R U P B 1
C50 C 0.1286(7) 0.7460(6) -0.3660(8) 0.062(4) Uani 1 1 d D . . . .
H50A H 0.125333 0.778284 -0.409303 0.075 Uiso 1 1 calc R U . B 1
H50B H 0.111984 0.711110 -0.403964 0.075 Uiso 1 1 calc R U . B 1
C51 C -0.0607(6) 0.7745(3) 0.0348(6) 0.025(2) Uani 1 1 d . . . . .
H51 H -0.066425 0.759662 0.097180 0.030 Uiso 1 1 calc R U . . .
C52 C 0.0556(7) 0.7810(4) 0.0397(8) 0.041(3) Uani 1 1 d . . . . .
H52A H 0.091643 0.745219 0.059066 0.061 Uiso 1 1 calc R U . . .
H52B H 0.086363 0.810166 0.086003 0.061 Uiso 1 1 calc R U . . .
H52C H 0.063229 0.791734 -0.022778 0.061 Uiso 1 1 calc R U . . .
C53 C -0.1159(6) 0.8306(4) 0.0177(7) 0.026(2) Uani 1 1 d . . . . .
C54 C -0.1193(8) 0.8617(4) -0.0640(7) 0.036(2) Uani 1 1 d . . . . .
H54 H -0.089924 0.846954 -0.111578 0.043 Uiso 1 1 calc R U . . .
C55 C -0.1657(8) 0.9141(4) -0.0748(8) 0.045(3) Uani 1 1 d . . . . .
H55 H -0.165387 0.936150 -0.128881 0.054 Uiso 1 1 calc R U . . .
C56 C -0.2114(8) 0.9344(4) -0.0097(8) 0.046(3) Uani 1 1 d . . . . .
H56 H -0.245552 0.969814 -0.020217 0.055 Uiso 1 1 calc R U . . .
C57 C -0.2099(8) 0.9050(4) 0.0717(8) 0.045(3) Uani 1 1 d . . . . .
H57 H -0.240504 0.920106 0.118140 0.054 Uiso 1 1 calc R U . . .
C58 C -0.1624(7) 0.8528(4) 0.0836(7) 0.037(2) Uani 1 1 d . . . . .
H58 H -0.161731 0.831664 0.138841 0.045 Uiso 1 1 calc R U . . .
C59 C -0.1345(6) 0.6807(3) -0.0236(6) 0.0190(19) Uani 1 1 d . . . . .
C60 C -0.1422(6) 0.6598(4) 0.0748(6) 0.021(2) Uani 1 1 d . . . . .
C61 C -0.2291(6) 0.6947(4) 0.0988(7) 0.027(2) Uani 1 1 d . . . . .
H61A H -0.234368 0.684792 0.162408 0.041 Uiso 1 1 calc R U . . .
H61B H -0.295878 0.686834 0.052452 0.041 Uiso 1 1 calc R U . . .
H61C H -0.212683 0.734794 0.096914 0.041 Uiso 1 1 calc R U . . .
C62 C -0.0380(6) 0.6638(4) 0.1536(6) 0.027(2) Uani 1 1 d . . . . .
H62A H 0.020892 0.659019 0.125599 0.040 Uiso 1 1 calc R U . . .
H62B H -0.035899 0.634198 0.200710 0.040 Uiso 1 1 calc R U . . .
H62C H -0.033188 0.700652 0.184394 0.040 Uiso 1 1 calc R U . . .
C63 C -0.1763(6) 0.5981(4) 0.0750(6) 0.024(2) Uani 1 1 d . . . . .
H63A H -0.121583 0.573684 0.062936 0.036 Uiso 1 1 calc R U . . .
H63B H -0.241432 0.592333 0.025366 0.036 Uiso 1 1 calc R U . . .
H63C H -0.187472 0.588789 0.136833 0.036 Uiso 1 1 calc R U . . .
C64 C -0.1693(5) 0.5939(3) -0.1198(6) 0.0157(18) Uani 1 1 d . . . . .
C65 C -0.2655(6) 0.5643(4) -0.1550(6) 0.0203(19) Uani 1 1 d . . . . .
C66 C -0.2617(6) 0.5082(3) -0.1760(6) 0.022(2) Uani 1 1 d . . . . .
H66 H -0.325754 0.489058 -0.202103 0.026 Uiso 1 1 calc R U . . .
C67 C -0.1693(6) 0.4779(3) -0.1610(6) 0.0203(19) Uani 1 1 d . . . . .
C68 C -0.0773(6) 0.5084(3) -0.1320(6) 0.0173(18) Uani 1 1 d . . . . .
H68 H -0.012820 0.489184 -0.124155 0.021 Uiso 1 1 calc R U . . .
C69 C -0.0748(5) 0.5650(3) -0.1139(6) 0.0152(18) Uani 1 1 d . . . . .
C70 C 0.0286(5) 0.5964(4) -0.0973(6) 0.0178(18) Uani 1 1 d . . . . .
H70 H 0.009771 0.636961 -0.109034 0.021 Uiso 1 1 calc R U . . .
C71 C 0.0988(6) 0.5935(4) 0.0014(6) 0.023(2) Uani 1 1 d . . . . .
C72 C 0.0908(7) 0.5529(4) 0.0670(7) 0.029(2) Uani 1 1 d . . . . .
H72 H 0.036921 0.525439 0.050936 0.035 Uiso 1 1 calc R U . . .
C73 C 0.1621(7) 0.5522(4) 0.1573(7) 0.034(2) Uani 1 1 d . . . . .
H73 H 0.155650 0.524425 0.202028 0.041 Uiso 1 1 calc R U . . .
C74 C 0.2405(7) 0.5911(5) 0.1814(7) 0.037(3) Uani 1 1 d . . . . .
H74 H 0.288353 0.589708 0.242476 0.044 Uiso 1 1 calc R U . . .
C75 C 0.2511(6) 0.6316(4) 0.1191(7) 0.035(3) Uani 1 1 d . . . . .
H75 H 0.305660 0.658591 0.136335 0.042 Uiso 1 1 calc R U . . .
C76 C 0.1801(6) 0.6330(4) 0.0291(7) 0.031(2) Uani 1 1 d . . . . .
H76 H 0.187159 0.661446 -0.014416 0.037 Uiso 1 1 calc R U . . .
C77 C 0.0822(6) 0.5795(4) -0.1733(6) 0.021(2) Uani 1 1 d . . . . .
C78 C 0.1811(6) 0.5557(4) -0.1533(7) 0.025(2) Uani 1 1 d . . . . .
H78 H 0.218998 0.550643 -0.088941 0.030 Uiso 1 1 calc R U . . .
C79 C 0.2266(7) 0.5390(4) -0.2243(8) 0.031(2) Uani 1 1 d . . . . .
H79 H 0.295210 0.523644 -0.208436 0.037 Uiso 1 1 calc R U . . .
C80 C 0.1714(7) 0.5449(4) -0.3180(7) 0.034(2) Uani 1 1 d . . . . .
H80 H 0.200548 0.532279 -0.367110 0.041 Uiso 1 1 calc R U . . .
C81 C 0.0746(7) 0.5688(4) -0.3395(7) 0.033(2) Uani 1 1 d . . . . .
H81 H 0.037208 0.573722 -0.404060 0.040 Uiso 1 1 calc R U . . .
C82 C 0.0301(6) 0.5862(4) -0.2690(7) 0.030(2) Uani 1 1 d . . . . .
H82 H -0.037274 0.603001 -0.285892 0.036 Uiso 1 1 calc R U . . .
C83 C -0.1693(7) 0.4148(4) -0.1804(7) 0.033(2) Uani 1 1 d . . . . .
H83A H -0.098041 0.402536 -0.177969 0.050 Uiso 1 1 calc R U . . .
H83B H -0.215444 0.406889 -0.243406 0.050 Uiso 1 1 calc R U . . .
H83C H -0.194352 0.394549 -0.132416 0.050 Uiso 1 1 calc R U . . .
C84 C -0.3691(5) 0.5960(4) -0.1710(6) 0.0204(19) Uani 1 1 d . . . . .
H84 H -0.349636 0.636444 -0.158898 0.024 Uiso 1 1 calc R U . . .
C85 C -0.4341(5) 0.5815(3) -0.1038(6) 0.0197(19) Uani 1 1 d . . . . .
C86 C -0.4865(6) 0.6249(4) -0.0718(7) 0.034(2) Uani 1 1 d . . . . .
H86 H -0.479139 0.662212 -0.092147 0.041 Uiso 1 1 calc R U . . .
C87 C -0.5487(7) 0.6153(4) -0.0114(8) 0.041(3) Uani 1 1 d . . . . .
H87 H -0.583534 0.645819 0.008884 0.049 Uiso 1 1 calc R U . . .
C88 C -0.5607(7) 0.5610(4) 0.0200(7) 0.032(2) Uani 1 1 d . . . . .
H88 H -0.601905 0.553912 0.062956 0.038 Uiso 1 1 calc R U . . .
C89 C -0.5106(6) 0.5179(4) -0.0135(7) 0.028(2) Uani 1 1 d . . . . .
H89 H -0.519555 0.480312 0.004789 0.034 Uiso 1 1 calc R U . . .
C90 C -0.4476(6) 0.5285(4) -0.0734(6) 0.021(2) Uani 1 1 d . . . . .
H90 H -0.412762 0.498017 -0.093963 0.026 Uiso 1 1 calc R U . . .
C91 C -0.4306(6) 0.5927(3) -0.2772(6) 0.022(2) Uani 1 1 d . . . . .
C92 C -0.5377(6) 0.5926(4) -0.3045(7) 0.032(2) Uani 1 1 d . . . . .
H92 H -0.575449 0.591426 -0.257715 0.039 Uiso 1 1 calc R U . . .
C93 C -0.5921(7) 0.5943(4) -0.4000(7) 0.041(3) Uani 1 1 d . . . . .
H93 H -0.666360 0.594118 -0.417778 0.049 Uiso 1 1 calc R U . . .
C94 C -0.5389(7) 0.5961(4) -0.4685(7) 0.040(3) Uani 1 1 d . . . . .
H94 H -0.576201 0.598082 -0.533466 0.048 Uiso 1 1 calc R U . . .
C95 C -0.4312(7) 0.5950(4) -0.4429(7) 0.037(2) Uani 1 1 d . . . . .
H95 H -0.393774 0.595466 -0.490004 0.045 Uiso 1 1 calc R U . . .
C96 C -0.3778(6) 0.5932(4) -0.3472(7) 0.032(2) Uani 1 1 d . . . . .
H96 H -0.303550 0.592183 -0.329585 0.038 Uiso 1 1 calc R U . . .
C97 C -0.3871(6) 0.7495(4) -0.3173(7) 0.038(3) Uani 1 1 d . . . . .
H97A H -0.380558 0.714674 -0.352263 0.045 Uiso 1 1 calc R U . . .
H97B H -0.368767 0.782038 -0.352034 0.045 Uiso 1 1 calc R U . . .
C98 C -0.4939(7) 0.7555(7) -0.3067(10) 0.080(5) Uani 1 1 d . . . . .
H98A H -0.534205 0.782334 -0.354191 0.096 Uiso 1 1 calc R U . . .
H98B H -0.530180 0.718702 -0.316629 0.096 Uiso 1 1 calc R U . . .
C99 C -0.4863(8) 0.7762(6) -0.2105(9) 0.068(4) Uani 1 1 d . . . . .
H99A H -0.531370 0.753605 -0.180237 0.082 Uiso 1 1 calc R U . . .
H99B H -0.508459 0.815979 -0.212264 0.082 Uiso 1 1 calc R U . . .
C100 C -0.3756(6) 0.7704(4) -0.1576(7) 0.036(2) Uani 1 1 d . . . . .
H10A H -0.346227 0.807511 -0.133949 0.043 Uiso 1 1 calc R U . . .
H10B H -0.368887 0.744985 -0.102756 0.043 Uiso 1 1 calc R U . . .
C102 C 0.3936(8) 0.7581(4) 0.0171(11) 0.074(5) Uani 1 1 d D . . . .
H10E H 0.408614 0.744398 -0.041889 0.089 Uiso 1 1 calc R U . . .
H10F H 0.344457 0.731674 0.035154 0.089 Uiso 1 1 calc R U . . .
C103 C 0.4910(10) 0.7633(5) 0.0940(10) 0.087(5) Uani 1 1 d D . . . .
H10G H 0.538551 0.731067 0.094549 0.104 Uiso 1 1 calc R U . . .
H10H H 0.476564 0.766553 0.156734 0.104 Uiso 1 1 calc R U . . .
C104 C 0.5349(9) 0.8169(6) 0.0661(10) 0.071(4) Uani 1 1 d D . . . .
H10I H 0.584862 0.808778 0.028138 0.086 Uiso 1 1 calc R U . . .
H10J H 0.571583 0.838465 0.123089 0.086 Uiso 1 1 calc R U . . .
C105 C 0.4422(10) 0.8496(6) 0.0082(10) 0.086(5) Uani 1 1 d D . . . .
H10C H 0.434884 0.885897 0.038928 0.103 Uiso 1 1 calc R U . . .
H10D H 0.449490 0.857025 -0.056361 0.103 Uiso 1 1 calc R U . . .
C106 C -0.2408(12) 1.2361(7) -0.2696(11) 0.120(7) Uani 1 1 d D . . . .
H10O H -0.186681 1.211121 -0.230341 0.144 Uiso 1 1 calc R U . . .
H10P H -0.281227 1.253153 -0.228662 0.144 Uiso 1 1 calc R U . . .
C107 C -0.1922(11) 1.2801(5) -0.3144(9) 0.074(4) Uani 1 1 d D . . . .
H10M H -0.120220 1.288712 -0.276470 0.089 Uiso 1 1 calc R U . . .
H10N H -0.234332 1.314997 -0.324780 0.089 Uiso 1 1 calc R U . . .
C108 C -0.1927(12) 1.2516(7) -0.4068(11) 0.114(6) Uani 1 1 d D U . . .
H10K H -0.184598 1.279510 -0.454545 0.137 Uiso 1 1 calc R U . . .
H10L H -0.135354 1.223750 -0.397483 0.137 Uiso 1 1 calc R U . . .
C109 C -0.2943(11) 1.2239(7) -0.4368(10) 0.099(5) Uani 1 1 d D U . . .
H10Q H -0.292768 1.192019 -0.479858 0.119 Uiso 1 1 calc R U . . .
H10R H -0.349763 1.250629 -0.468748 0.119 Uiso 1 1 calc R U . . .
C49A C 0.215(3) 0.7079(16) -0.3146(12) 0.039(11) Uiso 0.36(5) 1 d D . P B 2
H49C H 0.283083 0.719853 -0.324323 0.047 Uiso 0.36(5) 1 calc R U P B 2
H49D H 0.201251 0.668505 -0.336118 0.047 Uiso 0.36(5) 1 calc R U P B 2
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'
Mg Mg 0.0486 0.0363 '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'
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 104.4(3) . . ?
O1 Mg1 N2 107.4(3) . . ?
N1 Mg1 N2 62.5(3) . . ?
O1 Mg1 C9 106.4(3) . . ?
N1 Mg1 C9 31.3(3) . . ?
N2 Mg1 C9 31.3(3) . . ?
O1 Mg1 Mg2 99.8(2) . . ?
N1 Mg1 Mg2 140.1(2) . . ?
N2 Mg1 Mg2 137.4(2) . . ?
C9 Mg1 Mg2 153.8(2) . . ?
O1 Mg1 H1 99(2) . . ?
N1 Mg1 H1 100(2) . . ?
N2 Mg1 H1 151(2) . . ?
C9 Mg1 H1 129(2) . . ?
Mg2 Mg1 H1 45(2) . . ?
O1 Mg1 H2 94.2(19) . . ?
N1 Mg1 H2 159.8(19) . . ?
N2 Mg1 H2 104.6(11) . . ?
C9 Mg1 H2 134.9(13) . . ?
Mg2 Mg1 H2 40.2(5) . . ?
H1 Mg1 H2 85(2) . . ?
C47 O1 C50 108.4(7) . . ?
C47 O1 Mg1 123.7(5) . . ?
C50 O1 Mg1 127.1(6) . . ?
C9 N1 C1 128.3(8) . . ?
C9 N1 Mg1 95.5(6) . . ?
C1 N1 Mg1 135.9(6) . . ?
N1 C1 C3 114.6(8) . . ?
N1 C1 C2 108.6(9) . . ?
C3 C1 C2 107.7(10) . . ?
N1 C1 H3 108.6 . . ?
C3 C1 H3 108.6 . . ?
C2 C1 H3 108.6 . . ?
O2 Mg2 N3 107.2(3) . . ?
O2 Mg2 N4 99.0(3) . . ?
N3 Mg2 N4 62.3(3) . . ?
O2 Mg2 C59 103.4(3) . . ?
N3 Mg2 C59 31.0(2) . . ?
N4 Mg2 C59 31.5(2) . . ?
O2 Mg2 Mg1 101.5(2) . . ?
N3 Mg2 Mg1 135.9(2) . . ?
N4 Mg2 Mg1 144.1(2) . . ?
C59 Mg2 Mg1 155.07(19) . . ?
O2 Mg2 H1 101.0(18) . . ?
N3 Mg2 H1 150.8(18) . . ?
N4 Mg2 H1 106.3(7) . . ?
C59 Mg2 H1 133.8(11) . . ?
Mg1 Mg2 H1 40.8(4) . . ?
O2 Mg2 H2 98(2) . . ?
N3 Mg2 H2 101(2) . . ?
N4 Mg2 H2 159(2) . . ?
C59 Mg2 H2 132(2) . . ?
Mg1 Mg2 H2 41(2) . . ?
H1 Mg2 H2 82(2) . . ?
C97 O2 C100 109.2(6) . . ?
C97 O2 Mg2 124.6(5) . . ?
C100 O2 Mg2 125.6(5) . . ?
C9 N2 C14 128.0(8) . . ?
C9 N2 Mg1 91.7(6) . . ?
C14 N2 Mg1 140.3(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C102 O3 C105 104.6(12) . . ?
C59 N3 C51 125.7(7) . . ?
C59 N3 Mg2 93.7(5) . . ?
C51 N3 Mg2 140.5(5) . . ?
C4 C3 C8 118.1(11) . . ?
C4 C3 C1 121.6(10) . . ?
C8 C3 C1 120.2(11) . . ?
C106 O4 C109 109.1(11) . . ?
C59 N4 C64 127.4(7) . . ?
C59 N4 Mg2 92.5(5) . . ?
C64 N4 Mg2 135.7(5) . . ?
C3 C4 C5 121.8(13) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 115.6(14) . . ?
C4 C5 H5 122.2 . . ?
C6 C5 H5 122.2 . . ?
C7 C6 C5 121.3(13) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 122.8(16) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C3 120.3(15) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
N2 C9 N1 109.8(8) . . ?
N2 C9 C10 127.2(8) . . ?
N1 C9 C10 122.9(8) . . ?
N2 C9 Mg1 57.0(5) . . ?
N1 C9 Mg1 53.1(5) . . ?
C10 C9 Mg1 170.5(6) . . ?
C11 C10 C12 105.5(8) . . ?
C11 C10 C9 114.7(8) . . ?
C12 C10 C9 111.4(7) . . ?
C11 C10 C13 105.1(8) . . ?
C12 C10 C13 112.8(8) . . ?
C9 C10 C13 107.2(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.0(8) . . ?
C19 C14 N2 121.5(8) . . ?
C15 C14 N2 120.0(7) . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 C34 119.6(7) . . ?
C14 C15 C34 121.0(8) . . ?
C17 C16 C15 122.5(8) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 117.8(9) . . ?
C16 C17 C33 120.8(8) . . ?
C18 C17 C33 121.4(8) . . ?
C17 C18 C19 122.3(8) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C14 119.6(8) . . ?
C18 C19 C20 118.7(7) . . ?
C14 C19 C20 121.6(8) . . ?
C19 C20 C21 108.6(7) . . ?
C19 C20 C27 115.8(8) . . ?
C21 C20 C27 111.8(7) . . ?
C19 C20 H20 106.8 . . ?
C21 C20 H20 106.8 . . ?
C27 C20 H20 106.8 . . ?
C26 C21 C22 118.3(9) . . ?
C26 C21 C20 123.7(8) . . ?
C22 C21 C20 117.5(7) . . ?
C21 C22 C23 120.4(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.9(9) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.6(9) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.3(9) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.4(9) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C32 117.3(9) . . ?
C28 C27 C20 119.3(9) . . ?
C32 C27 C20 123.3(8) . . ?
C27 C28 C29 122.1(12) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C30 119.7(11) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.0(10) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 121.2(12) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 120.6(11) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C34 C15 111.0(7) . . ?
C41 C34 C35 110.4(7) . . ?
C15 C34 C35 114.0(7) . . ?
C41 C34 H34 107.0 . . ?
C15 C34 H34 107.0 . . ?
C35 C34 H34 107.0 . . ?
C40 C35 C36 118.8(9) . . ?
C40 C35 C34 118.5(9) . . ?
C36 C35 C34 122.6(8) . . ?
C37 C36 C35 120.9(9) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 119.3(11) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 121.6(10) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 118.5(10) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C35 C40 C39 120.9(10) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C46 117.1(9) . . ?
C42 C41 C34 123.5(9) . . ?
C46 C41 C34 119.3(8) . . ?
C43 C42 C41 122.0(10) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 119.5(10) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C45 C44 C43 120.1(10) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 121.2(11) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 120.1(10) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
O1 C47 C48 108.1(8) . . ?
O1 C47 H47A 110.1 . . ?
C48 C47 H47A 110.1 . . ?
O1 C47 H47B 110.1 . . ?
C48 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
C49 C48 C47 100.9(11) . . ?
C47 C48 C49A 106.9(11) . . ?
C49 C48 H48A 111.6 . . ?
C47 C48 H48A 111.6 . . ?
C49 C48 H48B 111.6 . . ?
C47 C48 H48B 111.6 . . ?
H48A C48 H48B 109.4 . . ?
C48 C49 C50 104.6(11) . . ?
C48 C49 H49A 110.8 . . ?
C50 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
O1 C50 C49A 108.1(12) . . ?
O1 C50 C49 104.0(10) . . ?
O1 C50 H50A 111.0 . . ?
C49 C50 H50A 111.0 . . ?
O1 C50 H50B 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
N3 C51 C53 112.3(7) . . ?
N3 C51 C52 109.1(7) . . ?
C53 C51 C52 110.9(7) . . ?
N3 C51 H51 108.1 . . ?
C53 C51 H51 108.1 . . ?
C52 C51 H51 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 118.5(9) . . ?
C58 C53 C51 120.7(9) . . ?
C54 C53 C51 120.9(8) . . ?
C55 C54 C53 119.2(9) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C56 C55 C54 120.8(10) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 121.6(10) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C58 117.9(10) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 H57 121.1 . . ?
C53 C58 C57 121.9(10) . . ?
C53 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
N3 C59 N4 111.1(7) . . ?
N3 C59 C60 123.0(7) . . ?
N4 C59 C60 124.9(7) . . ?
N3 C59 Mg2 55.3(4) . . ?
N4 C59 Mg2 56.1(4) . . ?
C60 C59 Mg2 166.2(5) . . ?
C61 C60 C63 106.1(6) . . ?
C61 C60 C62 111.8(7) . . ?
C63 C60 C62 105.1(7) . . ?
C61 C60 C59 106.1(7) . . ?
C63 C60 C59 113.6(7) . . ?
C62 C60 C59 114.0(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 N4 121.4(6) . . ?
C69 C64 C65 118.3(7) . . ?
N4 C64 C65 119.6(7) . . ?
C66 C65 C64 118.5(7) . . ?
C66 C65 C84 121.9(7) . . ?
C64 C65 C84 119.5(7) . . ?
C65 C66 C67 123.5(8) . . ?
C65 C66 H66 118.2 . . ?
C67 C66 H66 118.2 . . ?
C68 C67 C66 116.3(7) . . ?
C68 C67 C83 122.0(7) . . ?
C66 C67 C83 121.6(7) . . ?
C69 C68 C67 123.3(7) . . ?
C69 C68 H68 118.3 . . ?
C67 C68 H68 118.3 . . ?
C68 C69 C64 119.4(7) . . ?
C68 C69 C70 119.2(7) . . ?
C64 C69 C70 121.1(7) . . ?
C71 C70 C69 115.7(7) . . ?
C71 C70 C77 113.6(6) . . ?
C69 C70 C77 109.1(6) . . ?
C71 C70 H70 105.8 . . ?
C69 C70 H70 105.8 . . ?
C77 C70 H70 105.8 . . ?
C72 C71 C76 117.4(8) . . ?
C72 C71 C70 123.9(8) . . ?
C76 C71 C70 118.7(8) . . ?
C71 C72 C73 120.2(9) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 120.7(10) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C75 C74 C73 120.9(9) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 119.0(9) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 H75 120.5 . . ?
C75 C76 C71 121.8(9) . . ?
C75 C76 H76 119.1 . . ?
C71 C76 H76 119.1 . . ?
C78 C77 C82 116.6(8) . . ?
C78 C77 C70 123.4(8) . . ?
C82 C77 C70 119.9(7) . . ?
C77 C78 C79 122.1(9) . . ?
C77 C78 H78 118.9 . . ?
C79 C78 H78 118.9 . . ?
C80 C79 C78 119.5(8) . . ?
C80 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C81 C80 C79 119.5(9) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C80 C81 C82 121.0(9) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C81 C82 C77 121.3(8) . . ?
C81 C82 H82 119.3 . . ?
C77 C82 H82 119.3 . . ?
C67 C83 H83A 109.5 . . ?
C67 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C67 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C65 115.6(7) . . ?
C85 C84 C91 113.6(6) . . ?
C65 C84 C91 110.0(7) . . ?
C85 C84 H84 105.5 . . ?
C65 C84 H84 105.5 . . ?
C91 C84 H84 105.5 . . ?
C90 C85 C86 117.0(8) . . ?
C90 C85 C84 124.7(7) . . ?
C86 C85 C84 118.2(8) . . ?
C87 C86 C85 122.0(9) . . ?
C87 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C86 C87 C88 120.4(9) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.8 . . ?
C89 C88 C87 117.5(8) . . ?
C89 C88 H88 121.2 . . ?
C87 C88 H88 121.2 . . ?
C88 C89 C90 121.2(9) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C85 C90 C89 121.8(8) . . ?
C85 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
C92 C91 C96 118.1(8) . . ?
C92 C91 C84 121.4(8) . . ?
C96 C91 C84 120.3(7) . . ?
C91 C92 C93 121.0(9) . . ?
C91 C92 H92 119.5 . . ?
C93 C92 H92 119.5 . . ?
C94 C93 C92 120.3(8) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C93 C94 C95 119.9(9) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 H94 120.1 . . ?
C94 C95 C96 119.2(9) . . ?
C94 C95 H95 120.4 . . ?
C96 C95 H95 120.4 . . ?
C91 C96 C95 121.5(8) . . ?
C91 C96 H96 119.2 . . ?
C95 C96 H96 119.2 . . ?
O2 C97 C98 105.4(9) . . ?
O2 C97 H97A 110.7 . . ?
C98 C97 H97A 110.7 . . ?
O2 C97 H97B 110.7 . . ?
C98 C97 H97B 110.7 . . ?
H97A C97 H97B 108.8 . . ?
C99 C98 C97 108.0(9) . . ?
C99 C98 H98A 110.1 . . ?
C97 C98 H98A 110.1 . . ?
C99 C98 H98B 110.1 . . ?
C97 C98 H98B 110.1 . . ?
H98A C98 H98B 108.4 . . ?
C98 C99 C100 106.1(9) . . ?
C98 C99 H99A 110.5 . . ?
C100 C99 H99A 110.5 . . ?
C98 C99 H99B 110.5 . . ?
C100 C99 H99B 110.5 . . ?
H99A C99 H99B 108.7 . . ?
O2 C100 C99 107.3(9) . . ?
O2 C100 H10A 110.2 . . ?
C99 C100 H10A 110.2 . . ?
O2 C100 H10B 110.2 . . ?
C99 C100 H10B 110.2 . . ?
H10A C100 H10B 108.5 . . ?
O3 C102 C103 104.9(10) . . ?
O3 C102 H10E 110.8 . . ?
C103 C102 H10E 110.8 . . ?
O3 C102 H10F 110.8 . . ?
C103 C102 H10F 110.8 . . ?
H10E C102 H10F 108.8 . . ?
C102 C103 C104 100.8(10) . . ?
C102 C103 H10G 111.6 . . ?
C104 C103 H10G 111.6 . . ?
C102 C103 H10H 111.6 . . ?
C104 C103 H10H 111.6 . . ?
H10G C103 H10H 109.4 . . ?
C103 C104 C105 105.9(10) . . ?
C103 C104 H10I 110.6 . . ?
C105 C104 H10I 110.6 . . ?
C103 C104 H10J 110.6 . . ?
C105 C104 H10J 110.6 . . ?
H10I C104 H10J 108.7 . . ?
O3 C105 C104 104.4(11) . . ?
O3 C105 H10C 110.9 . . ?
C104 C105 H10C 110.9 . . ?
O3 C105 H10D 110.9 . . ?
C104 C105 H10D 110.9 . . ?
H10C C105 H10D 108.9 . . ?
O4 C106 C107 106.3(12) . . ?
O4 C106 H10O 110.5 . . ?
C107 C106 H10O 110.5 . . ?
O4 C106 H10P 110.5 . . ?
C107 C106 H10P 110.5 . . ?
H10O C106 H10P 108.7 . . ?
C106 C107 C108 100.4(12) . . ?
C106 C107 H10M 111.7 . . ?
C108 C107 H10M 111.7 . . ?
C106 C107 H10N 111.7 . . ?
C108 C107 H10N 111.7 . . ?
H10M C107 H10N 109.5 . . ?
C109 C108 C107 104.9(12) . . ?
C109 C108 H10K 110.8 . . ?
C107 C108 H10K 110.8 . . ?
C109 C108 H10L 110.8 . . ?
C107 C108 H10L 110.8 . . ?
H10K C108 H10L 108.9 . . ?
C108 C109 O4 102.1(12) . . ?
C108 C109 H10Q 111.3 . . ?
O4 C109 H10Q 111.3 . . ?
C108 C109 H10R 111.3 . . ?
O4 C109 H10R 111.3 . . ?
H10Q C109 H10R 109.2 . . ?
C50 C49A C48 103.6(12) . . ?
C50 C49A H49C 111.0 . . ?
C48 C49A H49C 111.0 . . ?
C50 C49A H49D 111.0 . . ?
C48 C49A H49D 111.0 . . ?
H49C C49A H49D 109.0 . . ?
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 2.069(6) . ?
Mg1 N1 2.071(8) . ?
Mg1 N2 2.163(8) . ?
Mg1 C9 2.577(10) . ?
Mg1 Mg2 2.912(4) . ?
Mg1 H1 1.907(15) . ?
Mg1 H2 1.93(7) . ?
O1 C47 1.438(11) . ?
O1 C50 1.457(11) . ?
N1 C9 1.346(11) . ?
N1 C1 1.469(12) . ?
C1 C3 1.500(15) . ?
C1 C2 1.541(14) . ?
C1 H3 1.0000 . ?
Mg2 O2 2.053(6) . ?
Mg2 N3 2.115(7) . ?
Mg2 N4 2.131(7) . ?
Mg2 C59 2.566(9) . ?
Mg2 H1 2.07(7) . ?
Mg2 H2 1.901(15) . ?
O2 C97 1.437(11) . ?
O2 C100 1.450(10) . ?
N2 C9 1.339(11) . ?
N2 C14 1.431(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C102 1.409(11) . ?
O3 C105 1.476(12) . ?
N3 C59 1.323(10) . ?
N3 C51 1.478(10) . ?
C3 C4 1.410(16) . ?
C3 C8 1.419(16) . ?
O4 C106 1.458(12) . ?
O4 C109 1.461(11) . ?
N4 C59 1.340(10) . ?
N4 C64 1.417(10) . ?
C4 C5 1.413(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.46(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.327(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.353(18) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.551(12) . ?
C10 C11 1.531(14) . ?
C10 C12 1.544(12) . ?
C10 C13 1.557(12) . ?
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 . ?
C14 C19 1.412(11) . ?
C14 C15 1.424(12) . ?
C15 C16 1.386(12) . ?
C15 C34 1.534(11) . ?
C16 C17 1.379(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(12) . ?
C17 C33 1.521(13) . ?
C18 C19 1.389(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.520(11) . ?
C20 C21 1.535(12) . ?
C20 C27 1.537(12) . ?
C20 H20 1.0000 . ?
C21 C26 1.361(11) . ?
C21 C22 1.389(12) . ?
C22 C23 1.398(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.351(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.375(13) . ?
C27 C32 1.399(14) . ?
C28 C29 1.376(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.351(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C41 1.515(12) . ?
C34 C35 1.548(12) . ?
C34 H34 1.0000 . ?
C35 C40 1.385(12) . ?
C35 C36 1.391(13) . ?
C36 C37 1.385(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(13) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.392(13) . ?
C41 C46 1.403(13) . ?
C42 C43 1.387(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.360(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.497(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.494(12) . ?
C48 C49A 1.521(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.504(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C49A 1.498(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C53 1.511(12) . ?
C51 C52 1.532(11) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.379(12) . ?
C53 C54 1.397(12) . ?
C54 C55 1.381(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.346(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.381(13) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.552(11) . ?
C60 C61 1.535(11) . ?
C60 C63 1.537(12) . ?
C60 C62 1.550(11) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C69 1.412(10) . ?
C64 C65 1.428(11) . ?
C65 C66 1.375(11) . ?
C65 C84 1.529(11) . ?
C66 C67 1.388(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.386(11) . ?
C67 C83 1.526(11) . ?
C68 C69 1.369(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.523(10) . ?
C70 C71 1.498(11) . ?
C70 C77 1.524(11) . ?
C70 H70 1.0000 . ?
C71 C72 1.385(12) . ?
C71 C76 1.407(12) . ?
C72 C73 1.407(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.365(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.359(14) . ?
C74 H74 0.9500 . ?
C75 C76 1.402(13) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.386(11) . ?
C77 C82 1.397(12) . ?
C78 C79 1.391(12) . ?
C78 H78 0.9500 . ?
C79 C80 1.380(13) . ?
C79 H79 0.9500 . ?
C80 C81 1.362(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.380(12) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.509(11) . ?
C84 C91 1.553(11) . ?
C84 H84 1.0000 . ?
C85 C90 1.365(11) . ?
C85 C86 1.392(11) . ?
C86 C87 1.377(12) . ?
C86 H86 0.9500 . ?
C87 C88 1.394(13) . ?
C87 H87 0.9500 . ?
C88 C89 1.380(12) . ?
C88 H88 0.9500 . ?
C89 C90 1.385(12) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.370(10) . ?
C91 C96 1.385(12) . ?
C92 C93 1.393(13) . ?
C92 H92 0.9500 . ?
C93 C94 1.369(13) . ?
C93 H93 0.9500 . ?
C94 C95 1.377(12) . ?
C94 H94 0.9500 . ?
C95 C96 1.392(12) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.471(13) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.470(16) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.473(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C102 C103 1.476(11) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.502(11) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C105 1.511(11) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C106 C107 1.470(12) . ?
C106 H10O 0.9900 . ?
C106 H10P 0.9900 . ?
C107 C108 1.512(12) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 C109 1.458(12) . ?
C108 H10K 0.9900 . ?
C108 H10L 0.9900 . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C49A H49C 0.9900 . ?
C49A H49D 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C3 -93.0(11) . . . . ?
Mg1 N1 C1 C3 95.7(10) . . . . ?
C9 N1 C1 C2 146.6(9) . . . . ?
Mg1 N1 C1 C2 -24.7(13) . . . . ?
N1 C1 C3 C4 -2.9(15) . . . . ?
C2 C1 C3 C4 118.1(11) . . . . ?
N1 C1 C3 C8 173.7(10) . . . . ?
C2 C1 C3 C8 -65.4(13) . . . . ?
C8 C3 C4 C5 1.3(16) . . . . ?
C1 C3 C4 C5 178.0(10) . . . . ?
C3 C4 C5 C6 -1.4(16) . . . . ?
C4 C5 C6 C7 1.7(18) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C3 2(2) . . . . ?
C4 C3 C8 C7 -1.4(17) . . . . ?
C1 C3 C8 C7 -178.1(11) . . . . ?
C14 N2 C9 N1 -176.2(7) . . . . ?
Mg1 N2 C9 N1 6.3(7) . . . . ?
C14 N2 C9 C10 7.9(14) . . . . ?
Mg1 N2 C9 C10 -169.6(8) . . . . ?
C14 N2 C9 Mg1 177.5(9) . . . . ?
C1 N1 C9 N2 179.4(8) . . . . ?
Mg1 N1 C9 N2 -6.6(7) . . . . ?
C1 N1 C9 C10 -4.5(13) . . . . ?
Mg1 N1 C9 C10 169.5(7) . . . . ?
C1 N1 C9 Mg1 -173.9(10) . . . . ?
N2 C9 C10 C11 -7.8(13) . . . . ?
N1 C9 C10 C11 176.8(8) . . . . ?
N2 C9 C10 C12 -127.6(9) . . . . ?
N1 C9 C10 C12 57.0(11) . . . . ?
N2 C9 C10 C13 108.5(10) . . . . ?
N1 C9 C10 C13 -66.9(11) . . . . ?
C9 N2 C14 C19 -97.6(11) . . . . ?
Mg1 N2 C14 C19 78.5(11) . . . . ?
C9 N2 C14 C15 90.5(11) . . . . ?
Mg1 N2 C14 C15 -93.4(10) . . . . ?
C19 C14 C15 C16 6.8(13) . . . . ?
N2 C14 C15 C16 178.9(8) . . . . ?
C19 C14 C15 C34 -169.0(8) . . . . ?
N2 C14 C15 C34 3.2(13) . . . . ?
C14 C15 C16 C17 -0.6(14) . . . . ?
C34 C15 C16 C17 175.2(8) . . . . ?
C15 C16 C17 C18 -5.5(14) . . . . ?
C15 C16 C17 C33 177.1(8) . . . . ?
C16 C17 C18 C19 5.5(13) . . . . ?
C33 C17 C18 C19 -177.2(8) . . . . ?
C17 C18 C19 C14 0.7(13) . . . . ?
C17 C18 C19 C20 -175.1(8) . . . . ?
C15 C14 C19 C18 -6.8(13) . . . . ?
N2 C14 C19 C18 -178.9(8) . . . . ?
C15 C14 C19 C20 168.9(8) . . . . ?
N2 C14 C19 C20 -3.2(13) . . . . ?
C18 C19 C20 C21 57.8(11) . . . . ?
C14 C19 C20 C21 -118.0(9) . . . . ?
C18 C19 C20 C27 -68.8(11) . . . . ?
C14 C19 C20 C27 115.4(9) . . . . ?
C19 C20 C21 C26 -110.6(9) . . . . ?
C27 C20 C21 C26 18.3(12) . . . . ?
C19 C20 C21 C22 62.0(11) . . . . ?
C27 C20 C21 C22 -169.1(8) . . . . ?
C26 C21 C22 C23 -1.2(14) . . . . ?
C20 C21 C22 C23 -174.3(8) . . . . ?
C21 C22 C23 C24 0.5(15) . . . . ?
C22 C23 C24 C25 -0.3(15) . . . . ?
C23 C24 C25 C26 0.9(15) . . . . ?
C22 C21 C26 C25 1.8(14) . . . . ?
C20 C21 C26 C25 174.4(9) . . . . ?
C24 C25 C26 C21 -1.6(15) . . . . ?
C19 C20 C27 C28 -169.4(9) . . . . ?
C21 C20 C27 C28 65.6(12) . . . . ?
C19 C20 C27 C32 9.1(13) . . . . ?
C21 C20 C27 C32 -115.9(10) . . . . ?
C32 C27 C28 C29 0.6(16) . . . . ?
C20 C27 C28 C29 179.2(10) . . . . ?
C27 C28 C29 C30 0.6(19) . . . . ?
C28 C29 C30 C31 -2(2) . . . . ?
C29 C30 C31 C32 2.5(19) . . . . ?
C30 C31 C32 C27 -1.3(17) . . . . ?
C28 C27 C32 C31 -0.3(15) . . . . ?
C20 C27 C32 C31 -178.8(10) . . . . ?
C16 C15 C34 C41 -38.9(11) . . . . ?
C14 C15 C34 C41 136.8(9) . . . . ?
C16 C15 C34 C35 86.5(10) . . . . ?
C14 C15 C34 C35 -97.8(10) . . . . ?
C41 C34 C35 C40 -84.3(10) . . . . ?
C15 C34 C35 C40 149.9(8) . . . . ?
C41 C34 C35 C36 91.7(10) . . . . ?
C15 C34 C35 C36 -34.0(11) . . . . ?
C40 C35 C36 C37 -1.3(13) . . . . ?
C34 C35 C36 C37 -177.3(8) . . . . ?
C35 C36 C37 C38 0.6(14) . . . . ?
C36 C37 C38 C39 -0.2(15) . . . . ?
C37 C38 C39 C40 0.5(15) . . . . ?
C36 C35 C40 C39 1.6(13) . . . . ?
C34 C35 C40 C39 177.8(8) . . . . ?
C38 C39 C40 C35 -1.2(14) . . . . ?
C15 C34 C41 C42 96.7(10) . . . . ?
C35 C34 C41 C42 -30.7(12) . . . . ?
C15 C34 C41 C46 -80.7(10) . . . . ?
C35 C34 C41 C46 151.9(8) . . . . ?
C46 C41 C42 C43 -0.8(14) . . . . ?
C34 C41 C42 C43 -178.3(9) . . . . ?
C41 C42 C43 C44 0.5(16) . . . . ?
C42 C43 C44 C45 -0.3(16) . . . . ?
C43 C44 C45 C46 0.5(16) . . . . ?
C44 C45 C46 C41 -0.9(15) . . . . ?
C42 C41 C46 C45 1.0(13) . . . . ?
C34 C41 C46 C45 178.6(9) . . . . ?
C50 O1 C47 C48 -8.6(12) . . . . ?
Mg1 O1 C47 C48 161.4(7) . . . . ?
O1 C47 C48 C49 28.4(18) . . . . ?
O1 C47 C48 C49A -6(2) . . . . ?
C47 C48 C49 C50 -37(2) . . . . ?
C47 O1 C50 C49A 20(2) . . . . ?
Mg1 O1 C50 C49A -149.6(18) . . . . ?
C47 O1 C50 C49 -14.9(17) . . . . ?
Mg1 O1 C50 C49 175.4(15) . . . . ?
C48 C49 C50 O1 33(2) . . . . ?
C59 N3 C51 C53 -131.0(8) . . . . ?
Mg2 N3 C51 C53 44.4(11) . . . . ?
C59 N3 C51 C52 105.7(9) . . . . ?
Mg2 N3 C51 C52 -78.9(10) . . . . ?
N3 C51 C53 C58 119.7(9) . . . . ?
C52 C51 C53 C58 -118.0(9) . . . . ?
N3 C51 C53 C54 -61.6(10) . . . . ?
C52 C51 C53 C54 60.7(11) . . . . ?
C58 C53 C54 C55 2.0(14) . . . . ?
C51 C53 C54 C55 -176.7(8) . . . . ?
C53 C54 C55 C56 -2.8(15) . . . . ?
C54 C55 C56 C57 2.8(17) . . . . ?
C55 C56 C57 C58 -1.9(16) . . . . ?
C54 C53 C58 C57 -1.2(14) . . . . ?
C51 C53 C58 C57 177.5(9) . . . . ?
C56 C57 C58 C53 1.1(15) . . . . ?
C51 N3 C59 N4 -177.2(7) . . . . ?
Mg2 N3 C59 N4 5.7(6) . . . . ?
C51 N3 C59 C60 13.6(11) . . . . ?
Mg2 N3 C59 C60 -163.5(6) . . . . ?
C51 N3 C59 Mg2 177.1(8) . . . . ?
C64 N4 C59 N3 153.7(7) . . . . ?
Mg2 N4 C59 N3 -5.6(6) . . . . ?
C64 N4 C59 C60 -37.4(11) . . . . ?
Mg2 N4 C59 C60 163.3(7) . . . . ?
C64 N4 C59 Mg2 159.3(8) . . . . ?
N3 C59 C60 C61 63.0(9) . . . . ?
N4 C59 C60 C61 -104.7(9) . . . . ?
Mg2 C59 C60 C61 -16(3) . . . . ?
N3 C59 C60 C63 179.1(7) . . . . ?
N4 C59 C60 C63 11.4(11) . . . . ?
Mg2 C59 C60 C63 101(2) . . . . ?
N3 C59 C60 C62 -60.5(10) . . . . ?
N4 C59 C60 C62 131.8(8) . . . . ?
Mg2 C59 C60 C62 -139(2) . . . . ?
C59 N4 C64 C69 -70.0(10) . . . . ?
Mg2 N4 C64 C69 79.7(10) . . . . ?
C59 N4 C64 C65 119.6(8) . . . . ?
Mg2 N4 C64 C65 -90.7(8) . . . . ?
C69 C64 C65 C66 4.0(11) . . . . ?
N4 C64 C65 C66 174.6(8) . . . . ?
C69 C64 C65 C84 -174.2(7) . . . . ?
N4 C64 C65 C84 -3.5(11) . . . . ?
C64 C65 C66 C67 2.9(13) . . . . ?
C84 C65 C66 C67 -179.0(8) . . . . ?
C65 C66 C67 C68 -6.3(13) . . . . ?
C65 C66 C67 C83 176.6(9) . . . . ?
C66 C67 C68 C69 3.0(12) . . . . ?
C83 C67 C68 C69 -179.9(8) . . . . ?
C67 C68 C69 C64 3.6(12) . . . . ?
C67 C68 C69 C70 -170.6(7) . . . . ?
N4 C64 C69 C68 -177.6(7) . . . . ?
C65 C64 C69 C68 -7.1(11) . . . . ?
N4 C64 C69 C70 -3.5(11) . . . . ?
C65 C64 C69 C70 167.0(7) . . . . ?
C68 C69 C70 C71 -83.1(9) . . . . ?
C64 C69 C70 C71 102.8(9) . . . . ?
C68 C69 C70 C77 46.5(10) . . . . ?
C64 C69 C70 C77 -127.6(8) . . . . ?
C69 C70 C71 C72 19.5(11) . . . . ?
C77 C70 C71 C72 -107.9(9) . . . . ?
C69 C70 C71 C76 -162.6(7) . . . . ?
C77 C70 C71 C76 70.0(10) . . . . ?
C76 C71 C72 C73 0.1(12) . . . . ?
C70 C71 C72 C73 178.0(8) . . . . ?
C71 C72 C73 C74 -0.5(13) . . . . ?
C72 C73 C74 C75 0.6(14) . . . . ?
C73 C74 C75 C76 -0.2(14) . . . . ?
C74 C75 C76 C71 -0.3(13) . . . . ?
C72 C71 C76 C75 0.3(12) . . . . ?
C70 C71 C76 C75 -177.7(8) . . . . ?
C71 C70 C77 C78 9.1(12) . . . . ?
C69 C70 C77 C78 -121.7(8) . . . . ?
C71 C70 C77 C82 -172.8(8) . . . . ?
C69 C70 C77 C82 56.5(10) . . . . ?
C82 C77 C78 C79 -0.3(13) . . . . ?
C70 C77 C78 C79 177.9(8) . . . . ?
C77 C78 C79 C80 -1.5(13) . . . . ?
C78 C79 C80 C81 2.4(14) . . . . ?
C79 C80 C81 C82 -1.5(14) . . . . ?
C80 C81 C82 C77 -0.4(14) . . . . ?
C78 C77 C82 C81 1.3(13) . . . . ?
C70 C77 C82 C81 -177.0(8) . . . . ?
C66 C65 C84 C85 71.5(11) . . . . ?
C64 C65 C84 C85 -110.4(8) . . . . ?
C66 C65 C84 C91 -58.9(10) . . . . ?
C64 C65 C84 C91 119.2(8) . . . . ?
C65 C84 C85 C90 -40.7(11) . . . . ?
C91 C84 C85 C90 87.8(10) . . . . ?
C65 C84 C85 C86 140.9(8) . . . . ?
C91 C84 C85 C86 -90.5(9) . . . . ?
C90 C85 C86 C87 0.6(13) . . . . ?
C84 C85 C86 C87 179.0(9) . . . . ?
C85 C86 C87 C88 0.2(15) . . . . ?
C86 C87 C88 C89 -1.7(15) . . . . ?
C87 C88 C89 C90 2.3(14) . . . . ?
C86 C85 C90 C89 0.1(12) . . . . ?
C84 C85 C90 C89 -178.3(8) . . . . ?
C88 C89 C90 C85 -1.6(13) . . . . ?
C85 C84 C91 C92 17.3(11) . . . . ?
C65 C84 C91 C92 148.8(8) . . . . ?
C85 C84 C91 C96 -166.5(8) . . . . ?
C65 C84 C91 C96 -35.0(11) . . . . ?
C96 C91 C92 C93 -1.5(14) . . . . ?
C84 C91 C92 C93 174.8(9) . . . . ?
C91 C92 C93 C94 -0.1(15) . . . . ?
C92 C93 C94 C95 1.5(16) . . . . ?
C93 C94 C95 C96 -1.3(16) . . . . ?
C92 C91 C96 C95 1.7(14) . . . . ?
C84 C91 C96 C95 -174.6(9) . . . . ?
C94 C95 C96 C91 -0.4(15) . . . . ?
C100 O2 C97 C98 -19.3(11) . . . . ?
Mg2 O2 C97 C98 169.1(8) . . . . ?
O2 C97 C98 C99 19.5(14) . . . . ?
C97 C98 C99 C100 -12.4(16) . . . . ?
C97 O2 C100 C99 11.9(11) . . . . ?
Mg2 O2 C100 C99 -176.6(7) . . . . ?
C98 C99 C100 O2 0.5(14) . . . . ?
C105 O3 C102 C103 43.2(16) . . . . ?
O3 C102 C103 C104 -42.5(15) . . . . ?
C102 C103 C104 C105 25.4(13) . . . . ?
C102 O3 C105 C104 -25.5(16) . . . . ?
C103 C104 C105 O3 -1.0(15) . . . . ?
C109 O4 C106 C107 6.9(18) . . . . ?
O4 C106 C107 C108 -28.8(17) . . . . ?
C106 C107 C108 C109 41.5(17) . . . . ?
C107 C108 C109 O4 -37.3(18) . . . . ?
C106 O4 C109 C108 19.0(18) . . . . ?
O1 C50 C49A C48 -23(3) . . . . ?
C47 C48 C49A C50 17(3) . . . . ?
