#------------------------------------------------------------------------------
#$Date: 2019-10-10 03:24:06 +0300 (Thu, 10 Oct 2019) $
#$Revision: 219228 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/24/1552407.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_1552407
loop_
_publ_author_name
'Lawrence, Samuel R.'
'Ohlin, C. André'
'Cordes, David Bradford'
'Slawin, Alexandra'
'Stasch, Andreas'
_publ_section_title
;
 Hydrocarbon-soluble, hexaanionic fulleride complexes of magnesium
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03857D
_journal_year                    2019
_chemical_formula_moiety         'C118 H82 Mg2 N4, 2.5(C6 H6)'
_chemical_formula_sum            'C133 H97 Mg2 N4'
_chemical_formula_weight         1799.87
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2019-01-17
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2019-05-08 deposited with the CCDC.    2019-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                96.351(3)
_cell_angle_beta                 103.923(5)
_cell_angle_gamma                91.039(5)
_cell_formula_units_Z            2
_cell_length_a                   14.551(3)
_cell_length_b                   14.651(2)
_cell_length_c                   22.814(4)
_cell_measurement_reflns_used    2335
_cell_measurement_temperature    173
_cell_measurement_theta_max      46.80
_cell_measurement_theta_min      18.40
_cell_volume                     4686.7(14)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1266
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50351
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.126
_diffrn_reflns_theta_min         3.038
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1894.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Benzene'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         16648
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1044P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9849
_reflns_number_total             16648
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9sc03857d2.cif
_cod_data_source_block           3a''
_cod_database_code               1552407
loop_
_space_group_symop_id
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mg1 Mg 0.56782(7) 0.37910(7) 0.75034(5) 0.0334(2) Uani 1 1 d . .
Mg2 Mg 0.07941(7) 0.87351(7) 0.77763(4) 0.0326(2) Uani 1 1 d . .
N1 N 0.64984(17) 0.31444(17) 0.81365(11) 0.0296(5) Uani 1 1 d . .
N2 N 0.56343(17) 0.28700(17) 0.68004(11) 0.0300(5) Uani 1 1 d . .
N3 N 0.03459(16) 0.92660(17) 0.84903(10) 0.0265(5) Uani 1 1 d . .
N4 N -0.03294(16) 0.90478(17) 0.71669(11) 0.0263(5) Uani 1 1 d . .
C1 C 0.7447(2) 0.1840(2) 0.84824(15) 0.0390(8) Uani 1 1 d . .
H1A H 0.744318 0.215318 0.888417 0.047 Uiso 1 1 calc R U
H1B H 0.809600 0.185251 0.842942 0.047 Uiso 1 1 calc R U
H1C H 0.721171 0.120104 0.844890 0.047 Uiso 1 1 calc R U
C2 C 0.6819(2) 0.2323(2) 0.79971(14) 0.0296(6) Uani 1 1 d . .
C3 C 0.6608(2) 0.1846(2) 0.74042(14) 0.0317(7) Uani 1 1 d . .
H3 H 0.689343 0.127027 0.737412 0.038 Uiso 1 1 calc R U
C4 C 0.6052(2) 0.2073(2) 0.68547(14) 0.0310(7) Uani 1 1 d . .
C5 C 0.5934(3) 0.1355(2) 0.63119(15) 0.0415(8) Uani 1 1 d . .
H5A H 0.648510 0.139338 0.613835 0.050 Uiso 1 1 calc R U
H5B H 0.535883 0.146130 0.600532 0.050 Uiso 1 1 calc R U
H5C H 0.587971 0.074272 0.643920 0.050 Uiso 1 1 calc R U
C6 C 0.6705(2) 0.3585(2) 0.87550(13) 0.0302(6) Uani 1 1 d . .
C7 C 0.5959(2) 0.3632(2) 0.90544(14) 0.0313(7) Uani 1 1 d . .
C8 C 0.6130(3) 0.4131(2) 0.96271(15) 0.0415(8) Uani 1 1 d . .
H8 H 0.563981 0.416640 0.983759 0.050 Uiso 1 1 calc R U
C9 C 0.6994(3) 0.4575(3) 0.98958(16) 0.0486(9) Uani 1 1 d . .
H9 H 0.709448 0.491539 1.028686 0.058 Uiso 1 1 calc R U
C10 C 0.7712(3) 0.4526(2) 0.96000(16) 0.0445(8) Uani 1 1 d . .
H10 H 0.830400 0.483866 0.979094 0.053 Uiso 1 1 calc R U
C11 C 0.7597(2) 0.4031(2) 0.90276(15) 0.0357(7) Uani 1 1 d . .
C12 C 0.4997(2) 0.3133(2) 0.87635(16) 0.0384(7) Uani 1 1 d . .
H12 H 0.485073 0.319613 0.831898 0.046 Uiso 1 1 calc R U
C13 C 0.5046(3) 0.2110(3) 0.8826(2) 0.0562(10) Uani 1 1 d . .
H13A H 0.441771 0.180812 0.865189 0.067 Uiso 1 1 calc R U
H13B H 0.525176 0.202381 0.925684 0.067 Uiso 1 1 calc R U
H13C H 0.549905 0.184049 0.860851 0.067 Uiso 1 1 calc R U
C14 C 0.4178(3) 0.3522(3) 0.90037(19) 0.0484(9) Uani 1 1 d . .
H14A H 0.424775 0.338660 0.942282 0.058 Uiso 1 1 calc R U
H14B H 0.357788 0.324195 0.874839 0.058 Uiso 1 1 calc R U
H14C H 0.418182 0.418959 0.899457 0.058 Uiso 1 1 calc R U
C15 C 0.8402(2) 0.4015(2) 0.87095(17) 0.0412(8) Uani 1 1 d . .
H15 H 0.823223 0.352578 0.835428 0.049 Uiso 1 1 calc R U
C16 C 0.9332(3) 0.3774(4) 0.9115(2) 0.0761(14) Uani 1 1 d . .
H16A H 0.956311 0.428279 0.943729 0.091 Uiso 1 1 calc R U
H16B H 0.979952 0.366762 0.887207 0.091 Uiso 1 1 calc R U
H16C H 0.923366 0.321652 0.929706 0.091 Uiso 1 1 calc R U
C17 C 0.8504(3) 0.4919(3) 0.8464(3) 0.0696(13) Uani 1 1 d . .
H17A H 0.902609 0.489544 0.826023 0.084 Uiso 1 1 calc R U
H17B H 0.863952 0.541845 0.880016 0.084 Uiso 1 1 calc R U
H17C H 0.791401 0.502903 0.817236 0.084 Uiso 1 1 calc R U
C18 C 0.5101(2) 0.3104(2) 0.62202(14) 0.0342(7) Uani 1 1 d . .
C19 C 0.4113(2) 0.3146(2) 0.61211(16) 0.0393(8) Uani 1 1 d . .
C20 C 0.3617(3) 0.3481(3) 0.55920(18) 0.0514(10) Uani 1 1 d . .
H20 H 0.294896 0.352114 0.551453 0.062 Uiso 1 1 calc R U
C21 C 0.4091(3) 0.3757(3) 0.51793(18) 0.0588(11) Uani 1 1 d . .
H21 H 0.374285 0.397140 0.481659 0.071 Uiso 1 1 calc R U
C22 C 0.5058(3) 0.3723(3) 0.52871(17) 0.0517(10) Uani 1 1 d . .
H22 H 0.537155 0.392828 0.500182 0.062 Uiso 1 1 calc R U
C23 C 0.5589(3) 0.3393(2) 0.58085(14) 0.0390(8) Uani 1 1 d . .
C24 C 0.3592(2) 0.2859(2) 0.65845(18) 0.0474(9) Uani 1 1 d . .
H24 H 0.393177 0.318900 0.698835 0.057 Uiso 1 1 calc R U
C25 C 0.3638(3) 0.1831(3) 0.6647(2) 0.0549(10) Uani 1 1 d . .
H25A H 0.336278 0.147730 0.625089 0.066 Uiso 1 1 calc R U
H25B H 0.328068 0.168070 0.693977 0.066 Uiso 1 1 calc R U
H25C H 0.430063 0.167561 0.679070 0.066 Uiso 1 1 calc R U
C26 C 0.2567(3) 0.3129(3) 0.6475(2) 0.0656(12) Uani 1 1 d . .
H26A H 0.219259 0.277828 0.609995 0.079 Uiso 1 1 calc R U
H26B H 0.253440 0.378801 0.643534 0.079 Uiso 1 1 calc R U
H26C H 0.231187 0.299573 0.681803 0.079 Uiso 1 1 calc R U
C27 C 0.6660(3) 0.3412(2) 0.59351(16) 0.0435(8) Uani 1 1 d . .
H27 H 0.688995 0.301591 0.626550 0.052 Uiso 1 1 calc R U
C28 C 0.7031(4) 0.3029(4) 0.5388(2) 0.0794(14) Uani 1 1 d . .
H28A H 0.689374 0.344944 0.507608 0.095 Uiso 1 1 calc R U
H28B H 0.671913 0.242539 0.522095 0.095 Uiso 1 1 calc R U
H28C H 0.771710 0.296592 0.551797 0.095 Uiso 1 1 calc R U
C29 C 0.7069(3) 0.4378(3) 0.6173(3) 0.0802(15) Uani 1 1 d . .
H29A H 0.687032 0.458910 0.654464 0.096 Uiso 1 1 calc R U
H29B H 0.683800 0.479109 0.586498 0.096 Uiso 1 1 calc R U
H29C H 0.776213 0.437940 0.626351 0.096 Uiso 1 1 calc R U
C31 C -0.0785(2) 1.0008(2) 0.90171(14) 0.0355(7) Uani 1 1 d . .
H31A H -0.068763 1.067848 0.909286 0.043 Uiso 1 1 calc R U
H31B H -0.040907 0.973151 0.936388 0.043 Uiso 1 1 calc R U
H31C H -0.145826 0.984090 0.896345 0.043 Uiso 1 1 calc R U
C32 C -0.04807(19) 0.9660(2) 0.84511(13) 0.0265(6) Uani 1 1 d . .
C33 C -0.11232(19) 0.9766(2) 0.78951(13) 0.0276(6) Uani 1 1 d . .
H33 H -0.167697 1.008019 0.792840 0.033 Uiso 1 1 calc R U
C34 C -0.10630(18) 0.9474(2) 0.73010(13) 0.0262(6) Uani 1 1 d . .
C35 C -0.1893(2) 0.9643(2) 0.67866(15) 0.0378(8) Uani 1 1 d . .
H35A H -0.221759 0.905412 0.659464 0.045 Uiso 1 1 calc R U
H35B H -0.166281 0.994782 0.648459 0.045 Uiso 1 1 calc R U
H35C H -0.233571 1.003487 0.694723 0.045 Uiso 1 1 calc R U
C36 C 0.09984(19) 0.9184(2) 0.90658(13) 0.0278(6) Uani 1 1 d . .
C37 C 0.11247(19) 0.8302(2) 0.92597(13) 0.0298(6) Uani 1 1 d . .
C38 C 0.1837(2) 0.8210(2) 0.97752(14) 0.0370(7) Uani 1 1 d . .
H38 H 0.192840 0.762560 0.991797 0.044 Uiso 1 1 calc R U
C39 C 0.2415(2) 0.8955(2) 1.00831(14) 0.0391(8) Uani 1 1 d . .
H39 H 0.290141 0.887753 1.043314 0.047 Uiso 1 1 calc R U
C40 C 0.2291(2) 0.9805(2) 0.98871(14) 0.0377(7) Uani 1 1 d . .
H40 H 0.269396 1.031008 1.010556 0.045 Uiso 1 1 calc R U
C41 C 0.1587(2) 0.9946(2) 0.93745(14) 0.0328(7) Uani 1 1 d . .
C42 C 0.0513(2) 0.7470(2) 0.88915(15) 0.0351(7) Uani 1 1 d . .
H42 H 0.048200 0.751930 0.845354 0.042 Uiso 1 1 calc R U
C43 C -0.0506(2) 0.7480(3) 0.8959(2) 0.0554(10) Uani 1 1 d . .
H43A H -0.051459 0.738630 0.937620 0.066 Uiso 1 1 calc R U
H43B H -0.088930 0.698721 0.867484 0.066 Uiso 1 1 calc R U
H43C H -0.076923 0.807464 0.886856 0.066 Uiso 1 1 calc R U
C44 C 0.0924(2) 0.6546(2) 0.90247(17) 0.0428(8) Uani 1 1 d . .
H44A H 0.055833 0.605786 0.872682 0.051 Uiso 1 1 calc R U
H44B H 0.089102 0.643197 0.943468 0.051 Uiso 1 1 calc R U
H44C H 0.158611 0.655244 0.899850 0.051 Uiso 1 1 calc R U
C45 C 0.1516(2) 1.0895(2) 0.91614(15) 0.0377(7) Uani 1 1 d . .
H45 H 0.097919 1.086355 0.879028 0.045 Uiso 1 1 calc R U
C46 C 0.1298(3) 1.1619(3) 0.96400(18) 0.0520(9) Uani 1 1 d . .
H46A H 0.183129 1.169068 1.000053 0.062 Uiso 1 1 calc R U
H46B H 0.072368 1.142183 0.975348 0.062 Uiso 1 1 calc R U
H46C H 0.119965 1.220717 0.947282 0.062 Uiso 1 1 calc R U
C47 C 0.2415(3) 1.1185(3) 0.8985(2) 0.0535(10) Uani 1 1 d . .
H47A H 0.251729 1.074450 0.865363 0.064 Uiso 1 1 calc R U
H47B H 0.295772 1.119790 0.933764 0.064 Uiso 1 1 calc R U
H47C H 0.234872 1.179846 0.885142 0.064 Uiso 1 1 calc R U
C48 C -0.02717(18) 0.8771(2) 0.65542(13) 0.0278(6) Uani 1 1 d . .
C49 C 0.0093(2) 0.9402(2) 0.62382(14) 0.0311(7) Uani 1 1 d . .
C50 C 0.0332(2) 0.9064(2) 0.57058(15) 0.0398(8) Uani 1 1 d . .
H50 H 0.058638 0.947660 0.548585 0.048 Uiso 1 1 calc R U
C51 C 0.0210(2) 0.8137(3) 0.54861(15) 0.0433(8) Uani 1 1 d . .
H51 H 0.040520 0.791579 0.512984 0.052 Uiso 1 1 calc R U
C52 C -0.0197(2) 0.7539(2) 0.57874(15) 0.0381(7) Uani 1 1 d . .
H52 H -0.030330 0.690930 0.562598 0.046 Uiso 1 1 calc R U
C53 C -0.0454(2) 0.7838(2) 0.63215(14) 0.0306(7) Uani 1 1 d . .
C54 C 0.0241(2) 1.0421(2) 0.64820(15) 0.0338(7) Uani 1 1 d . .
H54 H -0.011834 1.052953 0.680376 0.041 Uiso 1 1 calc R U
C55 C -0.0150(3) 1.1042(3) 0.60014(18) 0.0541(10) Uani 1 1 d . .
H55A H 0.018234 1.095162 0.567506 0.065 Uiso 1 1 calc R U
H55B H -0.005863 1.168475 0.618451 0.065 Uiso 1 1 calc R U
H55C H -0.082862 1.089183 0.583366 0.065 Uiso 1 1 calc R U
C56 C 0.1280(2) 1.0680(3) 0.6785(2) 0.0586(11) Uani 1 1 d . .
H56A H 0.134412 1.132836 0.695619 0.070 Uiso 1 1 calc R U
H56B H 0.165728 1.058267 0.648288 0.070 Uiso 1 1 calc R U
H56C H 0.150635 1.029565 0.711116 0.070 Uiso 1 1 calc R U
C57 C -0.0919(2) 0.7180(2) 0.66457(15) 0.0366(7) Uani 1 1 d . .
H57 H -0.116213 0.755849 0.696367 0.044 Uiso 1 1 calc R U
C58 C -0.1761(3) 0.6631(3) 0.6219(2) 0.0543(10) Uani 1 1 d . .
H58A H -0.153921 0.622067 0.591699 0.065 Uiso 1 1 calc R U
H58B H -0.220742 0.705242 0.601043 0.065 Uiso 1 1 calc R U
H58C H -0.207838 0.626468 0.645299 0.065 Uiso 1 1 calc R U
C59 C -0.0212(3) 0.6530(3) 0.6969(2) 0.0579(11) Uani 1 1 d . .
H59A H 0.033353 0.688919 0.723632 0.069 Uiso 1 1 calc R U
H59B H 0.000174 0.611567 0.666619 0.069 Uiso 1 1 calc R U
H59C H -0.051916 0.616899 0.721124 0.069 Uiso 1 1 calc R U
C61 C 0.5062(2) 0.5148(2) 0.74639(15) 0.0363(7) Uani 1 1 d . .
C62 C 0.4486(2) 0.5196(2) 0.79156(15) 0.0347(7) Uani 1 1 d . .
C63 C 0.5060(2) 0.5578(2) 0.85004(15) 0.0360(7) Uani 1 1 d . .
C64 C 0.5983(2) 0.5837(2) 0.84235(15) 0.0368(7) Uani 1 1 d . .
C65 C 0.5975(2) 0.5617(2) 0.77869(15) 0.0380(8) Uani 1 1 d . .
C66 C 0.4616(2) 0.5408(2) 0.68696(15) 0.0379(7) Uani 1 1 d . .
C67 C 0.3646(2) 0.5588(2) 0.67105(14) 0.0360(7) Uani 1 1 d . .
C68 C 0.3078(2) 0.5569(2) 0.71364(15) 0.0354(7) Uani 1 1 d . .
C69 C 0.3523(2) 0.5369(2) 0.77559(15) 0.0351(7) Uani 1 1 d . .
C70 C 0.3112(2) 0.5922(2) 0.81753(15) 0.0343(7) Uani 1 1 d . .
C71 C 0.3670(2) 0.6285(2) 0.87502(14) 0.0345(7) Uani 1 1 d . .
C72 C 0.4660(2) 0.6109(2) 0.89122(15) 0.0351(7) Uani 1 1 d . .
C73 C 0.5177(2) 0.6930(2) 0.92573(14) 0.0364(7) Uani 1 1 d . .
C74 C 0.6061(2) 0.7181(2) 0.91817(15) 0.0398(8) Uani 1 1 d . .
C75 C 0.6483(2) 0.6625(2) 0.87578(15) 0.0389(8) Uani 1 1 d . .
C76 C 0.6981(2) 0.7223(3) 0.84695(17) 0.0430(8) Uani 1 1 d . .
C77 C 0.6965(2) 0.7002(3) 0.78495(18) 0.0467(9) Uani 1 1 d . .
C78 C 0.6459(2) 0.6196(2) 0.75051(16) 0.0406(8) Uani 1 1 d . .
C79 C 0.6019(2) 0.6409(3) 0.68888(16) 0.0417(8) Uani 1 1 d . .
C80 C 0.5127(2) 0.6022(2) 0.65883(15) 0.0383(8) Uani 1 1 d . .
C81 C 0.3520(2) 0.6320(2) 0.63143(14) 0.0380(7) Uani 1 1 d . .
C82 C 0.2864(2) 0.6981(2) 0.63557(14) 0.0372(7) Uani 1 1 d . .
C83 C 0.2289(2) 0.6956(2) 0.67973(15) 0.0359(7) Uani 1 1 d . .
C84 C 0.2407(2) 0.6248(2) 0.71821(15) 0.0346(7) Uani 1 1 d . .
C85 C 0.24295(19) 0.6478(2) 0.78266(15) 0.0342(7) Uani 1 1 d . .
C86 C 0.23213(19) 0.7371(2) 0.80511(15) 0.0338(7) Uani 1 1 d . .
C87 C 0.2911(2) 0.7755(2) 0.86393(14) 0.0347(7) Uani 1 1 d . .
C88 C 0.3557(2) 0.7217(2) 0.89854(14) 0.0350(7) Uani 1 1 d . .
C89 C 0.4490(2) 0.7622(2) 0.93028(13) 0.0363(7) Uani 1 1 d . .
C90 C 0.4717(2) 0.8538(2) 0.92703(14) 0.0385(8) Uani 1 1 d . .
C91 C 0.5641(2) 0.8794(2) 0.91896(15) 0.0426(8) Uani 1 1 d . .
C92 C 0.6291(2) 0.8129(3) 0.91446(16) 0.0437(8) Uani 1 1 d . .
C93 C 0.6864(2) 0.8156(3) 0.87043(18) 0.0475(9) Uani 1 1 d . .
C94 C 0.6739(2) 0.8850(3) 0.83241(18) 0.0493(9) Uani 1 1 d . .
C95 C 0.6731(2) 0.8629(3) 0.76861(19) 0.0497(10) Uani 1 1 d . .
C96 C 0.6840(2) 0.7731(3) 0.74560(19) 0.0474(9) Uani 1 1 d . .
C97 C 0.6264(2) 0.7352(3) 0.68602(17) 0.0461(9) Uani 1 1 d . .
C98 C 0.5603(2) 0.7897(3) 0.65194(17) 0.0446(9) Uani 1 1 d . .
C99 C 0.4671(3) 0.7492(3) 0.62013(15) 0.0422(8) Uani 1 1 d . .
C100 C 0.4444(2) 0.6579(2) 0.62338(14) 0.0386(8) Uani 1 1 d . .
C101 C 0.3991(3) 0.8184(3) 0.62448(15) 0.0417(8) Uani 1 1 d . .
C102 C 0.3104(2) 0.7931(2) 0.63198(14) 0.0376(8) Uani 1 1 d . .
C103 C 0.2684(2) 0.8482(2) 0.67467(15) 0.0367(7) Uani 1 1 d . .
C104 C 0.2174(2) 0.7874(2) 0.70285(15) 0.0359(7) Uani 1 1 d . .
C105 C 0.21208(19) 0.8112(2) 0.76544(15) 0.0353(7) Uani 1 1 d . .
C106 C 0.2707(2) 0.8912(2) 0.80010(14) 0.0340(7) Uani 1 1 d . .
C107 C 0.3140(2) 0.8699(2) 0.86077(14) 0.0348(7) Uani 1 1 d . .
C108 C 0.4033(2) 0.9098(2) 0.89163(15) 0.0390(8) Uani 1 1 d . .
C109 C 0.4524(3) 0.9701(2) 0.86296(17) 0.0435(8) Uani 1 1 d . .
C110 C 0.5513(2) 0.9521(2) 0.87928(17) 0.0449(8) Uani 1 1 d . .
C111 C 0.6066(3) 0.9537(2) 0.83710(19) 0.0514(10) Uani 1 1 d . .
C112 C 0.5629(3) 0.9741(2) 0.77534(19) 0.0486(9) Uani 1 1 d . .
C113 C 0.6053(3) 0.9189(3) 0.7336(2) 0.0503(10) Uani 1 1 d . .
C114 C 0.5494(3) 0.8822(3) 0.67622(18) 0.0468(9) Uani 1 1 d . .
C115 C 0.4497(3) 0.9011(3) 0.65945(17) 0.0465(9) Uani 1 1 d . .
C116 C 0.4090(2) 0.9537(2) 0.69991(17) 0.0419(8) Uani 1 1 d . .
C117 C 0.3171(2) 0.9272(2) 0.70749(15) 0.0370(7) Uani 1 1 d . .
C118 C 0.3186(2) 0.9495(2) 0.77215(16) 0.0376(8) Uani 1 1 d . .
C119 C 0.4097(3) 0.9892(2) 0.80339(17) 0.0414(8) Uani 1 1 d . .
C120 C 0.4670(3) 0.9917(2) 0.75933(18) 0.0453(9) Uani 1 1 d . .
C121 C 0.6687(3) 0.8706(3) 0.52874(17) 0.0477(9) Uani 1 1 d . .
H121 H 0.645557 0.821489 0.545945 0.057 Uiso 1 1 calc R U
C122 C 0.7546(3) 0.8659(3) 0.51433(17) 0.0489(9) Uani 1 1 d . .
H122 H 0.791058 0.813276 0.521325 0.059 Uiso 1 1 calc R U
C123 C 0.7881(3) 0.9374(3) 0.48966(18) 0.0529(10) Uani 1 1 d . .
H123 H 0.848095 0.934198 0.480086 0.063 Uiso 1 1 calc R U
C124 C 0.7357(3) 1.0131(3) 0.47885(19) 0.0567(10) Uani 1 1 d . .
H124 H 0.758777 1.061885 0.461351 0.068 Uiso 1 1 calc R U
C125 C 0.6495(3) 1.0181(3) 0.4934(2) 0.0572(10) Uani 1 1 d . .
H125 H 0.613106 1.070745 0.486412 0.069 Uiso 1 1 calc R U
C126 C 0.6160(3) 0.9464(3) 0.51829(19) 0.0546(10) Uani 1 1 d . .
H126 H 0.556254 0.949691 0.528178 0.065 Uiso 1 1 calc R U
C131 C 0.0457(6) 0.2515(6) 0.7861(4) 0.149(4) Uani 1 1 d D .
H131 H 0.071376 0.206029 0.811288 0.178 Uiso 1 1 calc R U
C132 C 0.1029(5) 0.3266(7) 0.7828(4) 0.158(4) Uani 1 1 d D .
H132 H 0.167497 0.330986 0.804837 0.189 Uiso 1 1 calc R U
C133 C 0.0669(5) 0.3951(6) 0.7478(4) 0.137(3) Uani 1 1 d D .
H133 H 0.104185 0.448091 0.745913 0.164 Uiso 1 1 calc R U
C134 C -0.0262(5) 0.3817(5) 0.7161(4) 0.126(2) Uani 1 1 d D .
H134 H -0.052605 0.427056 0.691091 0.151 Uiso 1 1 calc R U
C135 C -0.0836(5) 0.3075(5) 0.7181(4) 0.125(2) Uani 1 1 d D .
H135 H -0.147483 0.302264 0.694896 0.150 Uiso 1 1 calc R U
C136 C -0.0478(6) 0.2413(5) 0.7536(3) 0.124(2) Uani 1 1 d D .
H136 H -0.086361 0.189453 0.756021 0.149 Uiso 1 1 calc R U
C141 C 0.0649(7) 0.4856(7) 0.5532(3) 0.134(3) Uani 1 1 d D .
H141 H 0.109966 0.476740 0.589616 0.161 Uiso 1 1 calc R U
C142 C 0.0883(5) 0.5389(6) 0.5126(5) 0.125(3) Uani 1 1 d D .
H142 H 0.150789 0.565780 0.521389 0.150 Uiso 1 1 calc R U
C143 C 0.0256(8) 0.5550(5) 0.4599(4) 0.131(3) Uani 1 1 d D .
H143 H 0.043646 0.593058 0.433018 0.158 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mg Mg 0.1719 0.1771
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(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
N2 Mg1 N1 98.21(11) . .
N2 Mg1 C61 125.49(12) . .
N1 Mg1 C61 136.01(12) . .
N2 Mg1 C65 137.88(11) . .
N1 Mg1 C65 110.15(11) . .
C61 Mg1 C65 33.22(11) . .
N4 Mg2 N3 95.19(10) . .
N4 Mg2 C105 130.23(12) . .
N3 Mg2 C105 134.39(11) . .
N4 Mg2 C106 138.70(11) . .
N3 Mg2 C106 110.90(10) . .
C105 Mg2 C106 32.82(11) . .
N4 Mg2 C48 27.64(9) . .
N3 Mg2 C48 122.83(9) . .
C105 Mg2 C48 102.64(11) . .
C106 Mg2 C48 117.71(9) . .
C2 N1 C6 121.7(2) . .
C2 N1 Mg1 121.0(2) . .
C6 N1 Mg1 117.27(18) . .
C4 N2 C18 121.9(3) . .
C4 N2 Mg1 122.3(2) . .
C18 N2 Mg1 115.75(19) . .
C32 N3 C36 122.3(2) . .
C32 N3 Mg2 123.90(19) . .
C36 N3 Mg2 113.81(17) . .
C34 N4 C48 122.9(2) . .
C34 N4 Mg2 124.3(2) . .
C48 N4 Mg2 112.75(16) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 124.0(3) . .
N1 C2 C1 120.5(3) . .
C3 C2 C1 115.5(3) . .
C4 C3 C2 131.2(3) . .
C4 C3 H3 114.4 . .
C2 C3 H3 114.4 . .
N2 C4 C3 123.1(3) . .
N2 C4 C5 120.5(3) . .
C3 C4 C5 116.4(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C11 C6 C7 121.2(3) . .
C11 C6 N1 120.6(3) . .
C7 C6 N1 117.8(3) . .
C8 C7 C6 118.0(3) . .
C8 C7 C12 120.8(3) . .
C6 C7 C12 121.2(3) . .
C9 C8 C7 121.4(3) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C10 C9 C8 120.1(3) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 121.9(3) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
C10 C11 C6 117.5(3) . .
C10 C11 C15 120.1(3) . .
C6 C11 C15 122.4(3) . .
C13 C12 C14 109.7(3) . .
C13 C12 C7 110.8(3) . .
C14 C12 C7 114.5(3) . .
C13 C12 H12 107.2 . .
C14 C12 H12 107.2 . .
C7 C12 H12 107.2 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17 C15 C16 111.1(4) . .
C17 C15 C11 110.6(3) . .
C16 C15 C11 112.5(3) . .
C17 C15 H15 107.5 . .
C16 C15 H15 107.5 . .
C11 C15 H15 107.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 122.0(3) . .
C23 C18 N2 119.2(3) . .
C19 C18 N2 118.3(3) . .
C20 C19 C18 118.0(3) . .
C20 C19 C24 120.6(3) . .
C18 C19 C24 121.5(3) . .
C21 C20 C19 120.5(4) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C22 C21 C20 120.8(3) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 121.1(4) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C22 C23 C18 117.7(3) . .
C22 C23 C27 120.1(3) . .
C18 C23 C27 122.1(3) . .
C26 C24 C19 114.7(3) . .
C26 C24 C25 109.2(3) . .
C19 C24 C25 112.7(3) . .
C26 C24 H24 106.6 . .
C19 C24 H24 106.6 . .
C25 C24 H24 106.6 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 C29 110.2(3) . .
C23 C27 C28 113.7(3) . .
C29 C27 C28 110.8(4) . .
C23 C27 H27 107.3 . .
C29 C27 H27 107.3 . .
C28 C27 H27 107.3 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N3 C32 C33 123.5(3) . .
N3 C32 C31 120.4(2) . .
C33 C32 C31 116.0(2) . .
C34 C33 C32 129.3(2) . .
C34 C33 H33 115.3 . .
C32 C33 H33 115.3 . .
N4 C34 C33 123.7(3) . .
N4 C34 C35 118.6(3) . .
C33 C34 C35 117.7(2) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C41 C36 C37 121.4(3) . .
C41 C36 N3 119.6(3) . .
C37 C36 N3 118.3(3) . .
C38 C37 C36 118.0(3) . .
C38 C37 C42 121.7(3) . .
C36 C37 C42 120.3(3) . .
C39 C38 C37 121.1(3) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C40 C39 C38 120.4(3) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C39 C40 C41 121.6(3) . .
C39 C40 H40 119.2 . .
C41 C40 H40 119.2 . .
C40 C41 C36 117.6(3) . .
C40 C41 C45 119.1(3) . .
C36 C41 C45 123.2(3) . .
C44 C42 C43 109.8(3) . .
C44 C42 C37 114.1(3) . .
C43 C42 C37 112.4(3) . .
C44 C42 H42 106.7 . .
C43 C42 H42 106.7 . .
C37 C42 H42 106.7 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C41 C45 C47 111.4(3) . .
C41 C45 C46 111.8(3) . .
C47 C45 C46 110.2(3) . .
C41 C45 H45 107.8 . .
C47 C45 H45 107.8 . .
C46 C45 H45 107.8 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C49 C48 C53 121.7(3) . .
C49 C48 N4 119.2(3) . .
C53 C48 N4 118.5(3) . .
C49 C48 Mg2 114.1(2) . .
C53 C48 Mg2 104.26(18) . .
N4 C48 Mg2 39.62(11) . .
C50 C49 C48 117.6(3) . .
C50 C49 C54 121.3(3) . .
C48 C49 C54 121.0(3) . .
C49 C50 C51 121.6(3) . .
C49 C50 H50 119.2 . .
C51 C50 H50 119.2 . .
C52 C51 C50 119.7(3) . .
C52 C51 H51 120.2 . .
C50 C51 H51 120.2 . .
C51 C52 C53 121.3(3) . .
C51 C52 H52 119.4 . .
C53 C52 H52 119.4 . .
C52 C53 C48 118.0(3) . .
C52 C53 C57 121.1(3) . .
C48 C53 C57 120.9(3) . .
C55 C54 C56 110.9(3) . .
C55 C54 C49 112.8(3) . .
C56 C54 C49 111.6(3) . .
C55 C54 H54 107.0 . .
C56 C54 H54 107.0 . .
C49 C54 H54 107.0 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C53 C57 C58 112.2(3) . .
C53 C57 C59 111.9(3) . .
C58 C57 C59 110.0(3) . .
C53 C57 H57 107.5 . .
C58 C57 H57 107.5 . .
C59 C57 H57 107.5 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C66 C61 C65 117.3(3) . .
C66 C61 C62 116.9(3) . .
C65 C61 C62 105.0(3) . .
C66 C61 Mg1 117.7(2) . .
C65 C61 Mg1 91.80(18) . .
C62 C61 Mg1 104.4(2) . .
C69 C62 C63 119.7(3) . .
C69 C62 C61 121.3(3) . .
C63 C62 C61 109.6(3) . .
C72 C63 C62 120.6(3) . .
C72 C63 C64 120.4(3) . .
C62 C63 C64 107.9(3) . .
C75 C64 C63 120.4(3) . .
C75 C64 C65 120.1(3) . .
C63 C64 C65 108.0(3) . .
C78 C65 C64 120.1(3) . .
C78 C65 C61 121.6(3) . .
C64 C65 C61 109.1(3) . .
C78 C65 Mg1 126.1(2) . .
C64 C65 Mg1 107.9(2) . .
C61 C65 Mg1 54.98(16) . .
C67 C66 C61 121.2(3) . .
C67 C66 C80 108.8(3) . .
C61 C66 C80 119.6(3) . .
C66 C67 C68 121.3(3) . .
C66 C67 C81 108.2(3) . .
C68 C67 C81 118.6(3) . .
C84 C68 C67 120.9(3) . .
C84 C68 C69 107.5(3) . .
C67 C68 C69 118.8(3) . .
C62 C69 C70 119.9(3) . .
C62 C69 C68 120.0(3) . .
C70 C69 C68 108.7(3) . .
C71 C70 C69 120.4(3) . .
C71 C70 C85 120.3(3) . .
C69 C70 C85 107.3(3) . .
C70 C71 C72 119.6(3) . .
C70 C71 C88 119.5(3) . .
C72 C71 C88 108.0(3) . .
C63 C72 C71 119.8(3) . .
C63 C72 C73 119.2(3) . .
C71 C72 C73 108.8(3) . .
C74 C73 C89 120.0(3) . .
C74 C73 C72 120.5(3) . .
C89 C73 C72 107.3(3) . .
C73 C74 C92 119.8(3) . .
C73 C74 C75 120.4(3) . .
C92 C74 C75 107.4(3) . .
C64 C75 C76 120.0(3) . .
C64 C75 C74 119.1(3) . .
C76 C75 C74 108.7(3) . .
C77 C76 C75 119.3(3) . .
C77 C76 C93 120.1(3) . .
C75 C76 C93 107.8(3) . .
C76 C77 C78 121.1(3) . .
C76 C77 C96 119.0(4) . .
C78 C77 C96 107.6(3) . .
C65 C78 C77 119.5(3) . .
C65 C78 C79 119.7(3) . .
C77 C78 C79 108.7(3) . .
C80 C79 C97 121.0(3) . .
C80 C79 C78 119.6(3) . .
C97 C79 C78 107.6(3) . .
C79 C80 C100 119.2(3) . .
C79 C80 C66 121.6(3) . .
C100 C80 C66 108.0(3) . .
C82 C81 C100 120.1(3) . .
C82 C81 C67 120.6(3) . .
C100 C81 C67 107.7(3) . .
C81 C82 C102 119.8(3) . .
C81 C82 C83 120.2(3) . .
C102 C82 C83 108.2(3) . .
C104 C83 C84 120.7(3) . .
C104 C83 C82 108.1(3) . .
C84 C83 C82 119.4(3) . .
C83 C84 C68 120.2(3) . .
C83 C84 C85 119.3(3) . .
C68 C84 C85 107.9(3) . .
C86 C85 C70 120.3(3) . .
C86 C85 C84 120.0(3) . .
C70 C85 C84 108.5(3) . .
C85 C86 C87 119.6(3) . .
C85 C86 C105 122.2(3) . .
C87 C86 C105 108.7(3) . .
C88 C87 C107 121.0(3) . .
C88 C87 C86 120.4(3) . .
C107 C87 C86 108.2(3) . .
C87 C88 C71 119.8(3) . .
C87 C88 C89 118.9(3) . .
C71 C88 C89 108.2(3) . .
C90 C89 C73 120.0(3) . .
C90 C89 C88 120.2(3) . .
C73 C89 C88 107.7(3) . .
C89 C90 C91 119.6(3) . .
C89 C90 C108 120.5(3) . .
C91 C90 C108 107.4(3) . .
C92 C91 C90 120.0(3) . .
C92 C91 C110 120.6(3) . .
C90 C91 C110 107.5(3) . .
C91 C92 C74 120.6(3) . .
C91 C92 C93 120.1(3) . .
C74 C92 C93 108.1(3) . .
C94 C93 C76 120.6(4) . .
C94 C93 C92 119.3(3) . .
C76 C93 C92 108.0(3) . .
C93 C94 C111 120.5(4) . .
C93 C94 C95 119.6(4) . .
C111 C94 C95 108.3(3) . .
C96 C95 C113 120.2(4) . .
C96 C95 C94 120.1(4) . .
C113 C95 C94 108.3(3) . .
C95 C96 C77 120.6(4) . .
C95 C96 C97 119.9(3) . .
C77 C96 C97 108.0(3) . .
C98 C97 C79 119.9(3) . .
C98 C97 C96 120.0(4) . .
C79 C97 C96 108.0(3) . .
C97 C98 C114 119.6(4) . .
C97 C98 C99 119.2(3) . .
C114 C98 C99 108.5(3) . .
C100 C99 C101 120.2(3) . .
C100 C99 C98 120.2(3) . .
C101 C99 C98 107.5(3) . .
C99 C100 C80 120.4(3) . .
C99 C100 C81 119.8(3) . .
C80 C100 C81 107.2(3) . .
C102 C101 C99 119.7(3) . .
C102 C101 C115 119.7(3) . .
C99 C101 C115 108.2(3) . .
C101 C102 C82 120.3(3) . .
C101 C102 C103 120.4(3) . .
C82 C102 C103 106.8(3) . .
C117 C103 C104 121.0(3) . .
C117 C103 C102 119.3(3) . .
C104 C103 C102 108.5(3) . .
C83 C104 C103 108.3(3) . .
C83 C104 C105 121.4(3) . .
C103 C104 C105 120.0(3) . .
C104 C105 C106 117.1(3) . .
C104 C105 C86 116.0(3) . .
C106 C105 C86 105.0(3) . .
C104 C105 Mg2 115.65(19) . .
C106 C105 Mg2 92.43(18) . .
C86 C105 Mg2 107.83(19) . .
C118 C106 C107 120.0(3) . .
C118 C106 C105 121.5(3) . .
C107 C106 C105 109.3(3) . .
C118 C106 Mg2 123.8(2) . .
C107 C106 Mg2 110.4(2) . .
C105 C106 Mg2 54.75(14) . .
C108 C107 C87 120.5(3) . .
C108 C107 C106 119.7(3) . .
C87 C107 C106 108.3(3) . .
C107 C108 C109 120.3(3) . .
C107 C108 C90 118.8(3) . .
C109 C108 C90 108.8(3) . .
C119 C109 C108 119.2(3) . .
C119 C109 C110 119.9(3) . .
C108 C109 C110 108.1(3) . .
C111 C110 C109 120.9(3) . .
C111 C110 C91 118.7(3) . .
C109 C110 C91 108.3(3) . .
C110 C111 C94 120.8(4) . .
C110 C111 C112 119.5(3) . .
C94 C111 C112 107.4(4) . .
C120 C112 C113 120.5(4) . .
C120 C112 C111 119.8(3) . .
C113 C112 C111 108.4(3) . .
C114 C113 C112 119.8(3) . .
C114 C113 C95 120.0(4) . .
C112 C113 C95 107.6(4) . .
C113 C114 C98 120.3(3) . .
C113 C114 C115 119.6(3) . .
C98 C114 C115 108.2(3) . .
C116 C115 C114 120.4(4) . .
C116 C115 C101 119.6(3) . .
C114 C115 C101 107.6(3) . .
C115 C116 C117 120.5(3) . .
C115 C116 C120 120.0(3) . .
C117 C116 C120 107.8(3) . .
C103 C117 C116 120.4(3) . .
C103 C117 C118 120.1(3) . .
C116 C117 C118 107.5(3) . .
C106 C118 C119 120.2(3) . .
C106 C118 C117 119.7(3) . .
C119 C118 C117 108.6(3) . .
C109 C119 C118 120.6(3) . .
C109 C119 C120 119.5(3) . .
C118 C119 C120 108.0(3) . .
C112 C120 C119 120.4(3) . .
C112 C120 C116 119.7(3) . .
C119 C120 C116 108.1(3) . .
C122 C121 C126 119.8(4) . .
C122 C121 H121 120.1 . .
C126 C121 H121 120.1 . .
C121 C122 C123 120.0(4) . .
C121 C122 H122 120.0 . .
C123 C122 H122 120.0 . .
C124 C123 C122 120.5(4) . .
C124 C123 H123 119.8 . .
C122 C123 H123 119.8 . .
C123 C124 C125 119.7(4) . .
C123 C124 H124 120.2 . .
C125 C124 H124 120.2 . .
C124 C125 C126 119.8(4) . .
C124 C125 H125 120.1 . .
C126 C125 H125 120.1 . .
C121 C126 C125 120.2(4) . .
C121 C126 H126 119.9 . .
C125 C126 H126 119.9 . .
C136 C131 C132 121.4(7) . .
C136 C131 H131 119.3 . .
C132 C131 H131 119.3 . .
C133 C132 C131 120.7(7) . .
C133 C132 H132 119.7 . .
C131 C132 H132 119.7 . .
C134 C133 C132 115.8(7) . .
C134 C133 H133 122.1 . .
C132 C133 H133 122.1 . .
C135 C134 C133 124.5(7) . .
C135 C134 H134 117.7 . .
C133 C134 H134 117.7 . .
C136 C135 C134 119.2(7) . .
C136 C135 H135 120.4 . .
C134 C135 H135 120.4 . .
C135 C136 C131 118.4(7) . .
C135 C136 H136 120.8 . .
C131 C136 H136 120.8 . .
C142 C141 C143 118.9(7) . 2_566
C142 C141 H141 120.6 . .
C143 C141 H141 120.6 2_566 .
C143 C142 C141 122.9(6) . .
C143 C142 H142 118.6 . .
C141 C142 H142 118.6 . .
C142 C143 C141 118.2(6) . 2_566
C142 C143 H143 120.9 . .
C141 C143 H143 120.9 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N2 1.966(3) .
Mg1 N1 1.981(2) .
Mg1 C61 2.199(3) .
Mg1 C65 2.683(4) .
Mg2 N4 1.972(2) .
Mg2 N3 1.983(3) .
Mg2 C105 2.214(3) .
Mg2 C106 2.709(3) .
Mg2 C48 2.852(3) .
N1 C2 1.331(4) .
N1 C6 1.444(4) .
N2 C4 1.331(4) .
N2 C18 1.445(4) .
N3 C32 1.331(4) .
N3 C36 1.442(4) .
N4 C34 1.328(4) .
N4 C48 1.435(4) .
C1 C2 1.508(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.413(4) .
C3 C4 1.396(4) .
C3 H3 0.9500 .
C4 C5 1.507(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C11 1.411(5) .
C6 C7 1.414(4) .
C7 C8 1.389(5) .
C7 C12 1.530(5) .
C8 C9 1.375(5) .
C8 H8 0.9500 .
C9 C10 1.372(5) .
C9 H9 0.9500 .
C10 C11 1.393(5) .
C10 H10 0.9500 .
C11 C15 1.519(5) .
C12 C13 1.521(5) .
C12 C14 1.522(5) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.513(5) .
C15 C16 1.515(5) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C23 1.402(5) .
C18 C19 1.404(5) .
C19 C20 1.394(5) .
C19 C24 1.530(5) .
C20 C21 1.382(6) .
C20 H20 0.9500 .
C21 C22 1.372(6) .
C21 H21 0.9500 .
C22 C23 1.394(5) .
C22 H22 0.9500 .
C23 C27 1.514(5) .
C24 C26 1.520(5) .
C24 C25 1.530(5) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.515(6) .
C27 C28 1.531(6) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C31 C32 1.504(4) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.409(4) .
C33 C34 1.399(4) .
C33 H33 0.9500 .
C34 C35 1.513(4) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C41 1.406(4) .
C36 C37 1.413(4) .
C37 C38 1.389(4) .
C37 C42 1.536(4) .
C38 C39 1.379(5) .
C38 H38 0.9500 .
C39 C40 1.370(5) .
C39 H39 0.9500 .
C40 C41 1.394(4) .
C40 H40 0.9500 .
C41 C45 1.520(5) .
C42 C44 1.521(5) .
C42 C43 1.528(4) .
C42 H42 1.0000 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C47 1.525(5) .
C45 C46 1.529(5) .
C45 H45 1.0000 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.404(4) .
C48 C53 1.406(4) .
C49 C50 1.385(4) .
C49 C54 1.528(5) .
C50 C51 1.387(5) .
C50 H50 0.9500 .
C51 C52 1.379(5) .
C51 H51 0.9500 .
C52 C53 1.387(4) .
C52 H52 0.9500 .
C53 C57 1.520(4) .
C54 C55 1.515(5) .
C54 C56 1.525(5) .
C54 H54 1.0000 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.522(5) .
C57 C59 1.528(5) .
C57 H57 1.0000 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C61 C66 1.450(5) .
C61 C65 1.471(5) .
C61 C62 1.473(5) .
C62 C69 1.396(4) .
C62 C63 1.439(5) .
C63 C72 1.394(5) .
C63 C64 1.445(5) .
C64 C75 1.398(5) .
C64 C65 1.450(5) .
C65 C78 1.396(5) .
C66 C67 1.408(5) .
C66 C80 1.451(5) .
C67 C68 1.421(5) .
C67 C81 1.464(5) .
C68 C84 1.419(5) .
C68 C69 1.470(5) .
C69 C70 1.432(5) .
C70 C71 1.407(5) .
C70 C85 1.440(4) .
C71 C72 1.434(4) .
C71 C88 1.438(5) .
C72 C73 1.451(5) .
C73 C74 1.388(5) .
C73 C89 1.450(4) .
C74 C92 1.438(5) .
C74 C75 1.451(5) .
C75 C76 1.435(5) .
C76 C77 1.410(5) .
C76 C93 1.441(5) .
C77 C78 1.427(5) .
C77 C96 1.457(5) .
C78 C79 1.468(5) .
C79 C80 1.391(5) .
C79 C97 1.433(5) .
C80 C100 1.449(4) .
C81 C82 1.383(5) .
C81 C100 1.450(5) .
C82 C102 1.445(5) .
C82 C83 1.459(5) .
C83 C104 1.417(5) .
C83 C84 1.419(5) .
C84 C85 1.464(5) .
C85 C86 1.378(5) .
C86 C87 1.454(5) .
C86 C105 1.479(4) .
C87 C88 1.392(4) .
C87 C107 1.430(5) .
C88 C89 1.456(5) .
C89 C90 1.391(5) .
C90 C91 1.448(5) .
C90 C108 1.451(5) .
C91 C92 1.383(5) .
C91 C110 1.459(5) .
C92 C93 1.455(5) .
C93 C94 1.395(5) .
C94 C111 1.431(6) .
C94 C95 1.453(6) .
C95 C96 1.388(6) .
C95 C113 1.442(5) .
C96 C97 1.458(6) .
C97 C98 1.404(5) .
C98 C114 1.434(5) .
C98 C99 1.455(5) .
C99 C100 1.386(5) .
C99 C101 1.442(5) .
C101 C102 1.391(5) .
C101 C115 1.456(6) .
C102 C103 1.451(5) .
C103 C117 1.387(5) .
C103 C104 1.446(5) .
C104 C105 1.453(5) .
C105 C106 1.470(5) .
C106 C118 1.390(5) .
C106 C107 1.447(4) .
C107 C108 1.402(5) .
C108 C109 1.431(5) .
C109 C119 1.413(5) .
C109 C110 1.434(5) .
C110 C111 1.397(6) .
C111 C112 1.465(6) .
C112 C120 1.391(5) .
C112 C113 1.439(6) .
C113 C114 1.408(6) .
C114 C115 1.448(5) .
C115 C116 1.385(5) .
C116 C117 1.442(5) .
C116 C120 1.458(5) .
C117 C118 1.470(5) .
C118 C119 1.425(5) .
C119 C120 1.455(5) .
C121 C122 1.368(5) .
C121 C126 1.371(5) .
C121 H121 0.9500 .
C122 C123 1.378(5) .
C122 H122 0.9500 .
C123 C124 1.368(6) .
C123 H123 0.9500 .
C124 C125 1.373(6) .
C124 H124 0.9500 .
C125 C126 1.382(6) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 C136 1.380(5) .
C131 C132 1.388(5) .
C131 H131 0.9500 .
C132 C133 1.385(5) .
C132 H132 0.9500 .
C133 C134 1.372(5) .
C133 H133 0.9500 .
C134 C135 1.370(5) .
C134 H134 0.9500 .
C135 C136 1.364(5) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C141 C142 1.374(5) .
C141 C143 1.386(3) 2_566
C141 H141 0.9500 .
C142 C143 1.369(5) .
C142 H142 0.9500 .
C143 H143 0.9500 .
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_4
C6 N1 C2 C3 177.4(3) . .
Mg1 N1 C2 C3 -0.4(4) . .
C6 N1 C2 C1 -2.6(4) . .
Mg1 N1 C2 C1 179.6(2) . .
N1 C2 C3 C4 -0.8(5) . .
C1 C2 C3 C4 179.3(3) . .
C18 N2 C4 C3 176.9(3) . .
Mg1 N2 C4 C3 -4.4(4) . .
C18 N2 C4 C5 -3.7(5) . .
Mg1 N2 C4 C5 175.0(2) . .
C2 C3 C4 N2 3.5(5) . .
C2 C3 C4 C5 -175.9(3) . .
C2 N1 C6 C11 78.2(4) . .
Mg1 N1 C6 C11 -104.0(3) . .
C2 N1 C6 C7 -107.8(3) . .
Mg1 N1 C6 C7 70.0(3) . .
C11 C6 C7 C8 0.0(4) . .
N1 C6 C7 C8 -174.0(3) . .
C11 C6 C7 C12 -178.8(3) . .
N1 C6 C7 C12 7.2(4) . .
C6 C7 C8 C9 0.5(5) . .
C12 C7 C8 C9 179.3(3) . .
C7 C8 C9 C10 -0.4(5) . .
C8 C9 C10 C11 -0.3(5) . .
C9 C10 C11 C6 0.8(5) . .
C9 C10 C11 C15 178.5(3) . .
C7 C6 C11 C10 -0.6(4) . .
N1 C6 C11 C10 173.2(3) . .
C7 C6 C11 C15 -178.3(3) . .
N1 C6 C11 C15 -4.5(4) . .
C8 C7 C12 C13 -101.2(4) . .
C6 C7 C12 C13 77.6(4) . .
C8 C7 C12 C14 23.6(4) . .
C6 C7 C12 C14 -157.7(3) . .
C10 C11 C15 C17 -74.7(4) . .
C6 C11 C15 C17 102.9(4) . .
C10 C11 C15 C16 50.1(5) . .
C6 C11 C15 C16 -132.2(4) . .
C4 N2 C18 C23 -77.5(4) . .
Mg1 N2 C18 C23 103.8(3) . .
C4 N2 C18 C19 110.5(3) . .
Mg1 N2 C18 C19 -68.2(3) . .
C23 C18 C19 C20 0.5(5) . .
N2 C18 C19 C20 172.2(3) . .
C23 C18 C19 C24 -177.9(3) . .
N2 C18 C19 C24 -6.1(4) . .
C18 C19 C20 C21 0.4(5) . .
C24 C19 C20 C21 178.8(3) . .
C19 C20 C21 C22 -1.3(6) . .
C20 C21 C22 C23 1.4(6) . .
C21 C22 C23 C18 -0.5(5) . .
C21 C22 C23 C27 -176.6(3) . .
C19 C18 C23 C22 -0.4(5) . .
N2 C18 C23 C22 -172.1(3) . .
C19 C18 C23 C27 175.6(3) . .
N2 C18 C23 C27 3.9(5) . .
C20 C19 C24 C26 -10.4(5) . .
C18 C19 C24 C26 167.9(3) . .
C20 C19 C24 C25 115.4(4) . .
C18 C19 C24 C25 -66.3(4) . .
C22 C23 C27 C29 77.0(4) . .
C18 C23 C27 C29 -99.0(4) . .
C22 C23 C27 C28 -48.1(5) . .
C18 C23 C27 C28 136.0(4) . .
C36 N3 C32 C33 178.7(3) . .
Mg2 N3 C32 C33 -1.6(4) . .
C36 N3 C32 C31 -2.4(4) . .
Mg2 N3 C32 C31 177.3(2) . .
N3 C32 C33 C34 2.4(5) . .
C31 C32 C33 C34 -176.5(3) . .
C48 N4 C34 C33 -178.7(3) . .
Mg2 N4 C34 C33 0.8(4) . .
C48 N4 C34 C35 2.5(4) . .
Mg2 N4 C34 C35 -178.0(2) . .
C32 C33 C34 N4 -2.0(5) . .
C32 C33 C34 C35 176.9(3) . .
C32 N3 C36 C41 -79.5(4) . .
Mg2 N3 C36 C41 100.8(3) . .
C32 N3 C36 C37 109.6(3) . .
Mg2 N3 C36 C37 -70.1(3) . .
C41 C36 C37 C38 1.4(4) . .
N3 C36 C37 C38 172.2(3) . .
C41 C36 C37 C42 -176.2(3) . .
N3 C36 C37 C42 -5.4(4) . .
C36 C37 C38 C39 -1.1(4) . .
C42 C37 C38 C39 176.5(3) . .
C37 C38 C39 C40 0.5(5) . .
C38 C39 C40 C41 -0.2(5) . .
C39 C40 C41 C36 0.5(5) . .
C39 C40 C41 C45 -177.0(3) . .
C37 C36 C41 C40 -1.2(4) . .
N3 C36 C41 C40 -171.8(3) . .
C37 C36 C41 C45 176.3(3) . .
N3 C36 C41 C45 5.7(4) . .
C38 C37 C42 C44 -16.5(4) . .
C36 C37 C42 C44 161.0(3) . .
C38 C37 C42 C43 109.5(3) . .
C36 C37 C42 C43 -73.0(4) . .
C40 C41 C45 C47 61.6(4) . .
C36 C41 C45 C47 -115.8(3) . .
C40 C41 C45 C46 -62.2(4) . .
C36 C41 C45 C46 120.4(3) . .
C34 N4 C48 C49 86.2(3) . .
Mg2 N4 C48 C49 -93.4(3) . .
C34 N4 C48 C53 -102.9(3) . .
Mg2 N4 C48 C53 77.5(3) . .
C34 N4 C48 Mg2 179.6(4) . .
C53 C48 C49 C50 -4.4(4) . .
N4 C48 C49 C50 166.2(3) . .
Mg2 C48 C49 C50 122.0(3) . .
C53 C48 C49 C54 177.0(3) . .
N4 C48 C49 C54 -12.4(4) . .
Mg2 C48 C49 C54 -56.6(3) . .
C48 C49 C50 C51 0.6(4) . .
C54 C49 C50 C51 179.2(3) . .
C49 C50 C51 C52 2.8(5) . .
C50 C51 C52 C53 -2.6(5) . .
C51 C52 C53 C48 -1.1(4) . .
C51 C52 C53 C57 178.8(3) . .
C49 C48 C53 C52 4.6(4) . .
N4 C48 C53 C52 -166.0(2) . .
Mg2 C48 C53 C52 -126.1(2) . .
C49 C48 C53 C57 -175.3(3) . .
N4 C48 C53 C57 14.1(4) . .
Mg2 C48 C53 C57 54.0(3) . .
C50 C49 C54 C55 49.1(4) . .
C48 C49 C54 C55 -132.3(3) . .
C50 C49 C54 C56 -76.7(4) . .
C48 C49 C54 C56 101.9(3) . .
C52 C53 C57 C58 -50.5(4) . .
C48 C53 C57 C58 129.4(3) . .
C52 C53 C57 C59 73.8(4) . .
C48 C53 C57 C59 -106.3(3) . .
C66 C61 C62 C69 7.8(4) . .
C65 C61 C62 C69 139.9(3) . .
Mg1 C61 C62 C69 -124.2(3) . .
C66 C61 C62 C63 -138.4(3) . .
C65 C61 C62 C63 -6.3(3) . .
Mg1 C61 C62 C63 89.6(2) . .
C69 C62 C63 C72 0.9(4) . .
C61 C62 C63 C72 147.8(3) . .
C69 C62 C63 C64 -143.0(3) . .
C61 C62 C63 C64 3.8(3) . .
C72 C63 C64 C75 -0.4(4) . .
C62 C63 C64 C75 143.6(3) . .
C72 C63 C64 C65 -143.8(3) . .
C62 C63 C64 C65 0.3(3) . .
C75 C64 C65 C78 -0.6(4) . .
C63 C64 C65 C78 142.9(3) . .
C75 C64 C65 C61 -147.8(3) . .
C63 C64 C65 C61 -4.3(3) . .
C75 C64 C65 Mg1 153.9(2) . .
C63 C64 C65 Mg1 -62.6(2) . .
C66 C61 C65 C78 -8.3(4) . .
C62 C61 C65 C78 -140.2(3) . .
Mg1 C61 C65 C78 114.4(3) . .
C66 C61 C65 C64 138.3(3) . .
C62 C61 C65 C64 6.5(3) . .
Mg1 C61 C65 C64 -99.0(2) . .
C66 C61 C65 Mg1 -122.7(3) . .
C62 C61 C65 Mg1 105.4(2) . .
C65 C61 C66 C67 -133.6(3) . .
C62 C61 C66 C67 -7.5(5) . .
Mg1 C61 C66 C67 118.2(3) . .
C65 C61 C66 C80 7.4(4) . .
C62 C61 C66 C80 133.6(3) . .
Mg1 C61 C66 C80 -100.8(3) . .
C61 C66 C67 C68 3.3(5) . .
C80 C66 C67 C68 -141.4(3) . .
C61 C66 C67 C81 145.4(3) . .
C80 C66 C67 C81 0.7(4) . .
C66 C67 C68 C84 137.9(3) . .
C81 C67 C68 C84 -0.5(5) . .
C66 C67 C68 C69 0.9(5) . .
C81 C67 C68 C69 -137.5(3) . .
C63 C62 C69 C70 -0.3(4) . .
C61 C62 C69 C70 -143.3(3) . .
C63 C62 C69 C68 139.0(3) . .
C61 C62 C69 C68 -4.0(4) . .
C84 C68 C69 C62 -142.7(3) . .
C67 C68 C69 C62 -0.5(4) . .
C84 C68 C69 C70 0.7(3) . .
C67 C68 C69 C70 142.8(3) . .
C62 C69 C70 C71 -0.5(4) . .
C68 C69 C70 C71 -143.9(3) . .
C62 C69 C70 C85 142.2(3) . .
C68 C69 C70 C85 -1.2(3) . .
C69 C70 C71 C72 0.8(4) . .
C85 C70 C71 C72 -137.2(3) . .
C69 C70 C71 C88 137.7(3) . .
C85 C70 C71 C88 -0.3(4) . .
C62 C63 C72 C71 -0.7(5) . .
C64 C63 C72 C71 138.9(3) . .
C62 C63 C72 C73 -138.8(3) . .
C64 C63 C72 C73 0.7(4) . .
C70 C71 C72 C63 -0.2(4) . .
C88 C71 C72 C63 -141.5(3) . .
C70 C71 C72 C73 141.9(3) . .
C88 C71 C72 C73 0.6(3) . .
C63 C72 C73 C74 -0.4(4) . .
C71 C72 C73 C74 -142.7(3) . .
C63 C72 C73 C89 141.9(3) . .
C71 C72 C73 C89 -0.4(3) . .
C89 C73 C74 C92 -0.4(5) . .
C72 C73 C74 C92 137.2(3) . .
C89 C73 C74 C75 -137.8(3) . .
C72 C73 C74 C75 -0.2(4) . .
C63 C64 C75 C76 -138.4(3) . .
C65 C64 C75 C76 0.6(4) . .
C63 C64 C75 C74 -0.2(4) . .
C65 C64 C75 C74 138.8(3) . .
C73 C74 C75 C64 0.5(4) . .
C92 C74 C75 C64 -141.5(3) . .
C73 C74 C75 C76 143.0(3) . .
C92 C74 C75 C76 1.0(3) . .
C64 C75 C76 C77 -0.4(4) . .
C74 C75 C76 C77 -142.5(3) . .
C64 C75 C76 C93 141.3(3) . .
C74 C75 C76 C93 -0.8(3) . .
C75 C76 C77 C78 0.2(5) . .
C93 C76 C77 C78 -136.8(3) . .
C75 C76 C77 C96 137.8(3) . .
C93 C76 C77 C96 0.8(4) . .
C64 C65 C78 C77 0.3(4) . .
C61 C65 C78 C77 143.4(3) . .
Mg1 C65 C78 C77 -149.2(2) . .
C64 C65 C78 C79 -138.0(3) . .
C61 C65 C78 C79 5.1(5) . .
Mg1 C65 C78 C79 72.4(3) . .
C76 C77 C78 C65 -0.1(4) . .
C96 C77 C78 C65 -141.9(3) . .
C76 C77 C78 C79 142.3(3) . .
C96 C77 C78 C79 0.5(3) . .
C65 C78 C79 C80 -0.8(5) . .
C77 C78 C79 C80 -143.1(3) . .
C65 C78 C79 C97 142.5(3) . .
C77 C78 C79 C97 0.2(3) . .
C97 C79 C80 C100 1.0(5) . .
C78 C79 C80 C100 139.4(3) . .
C97 C79 C80 C66 -138.4(3) . .
C78 C79 C80 C66 0.0(5) . .
C67 C66 C80 C79 141.9(3) . .
C61 C66 C80 C79 -3.5(4) . .
C67 C66 C80 C100 -1.4(4) . .
C61 C66 C80 C100 -146.8(3) . .
C66 C67 C81 C82 -143.1(3) . .
C68 C67 C81 C82 0.3(5) . .
C66 C67 C81 C100 0.3(4) . .
C68 C67 C81 C100 143.6(3) . .
C100 C81 C82 C102 -0.1(5) . .
C67 C81 C82 C102 138.7(3) . .
C100 C81 C82 C83 -138.7(3) . .
C67 C81 C82 C83 0.1(5) . .
C81 C82 C83 C104 143.0(3) . .
C102 C82 C83 C104 0.2(3) . .
C81 C82 C83 C84 -0.2(5) . .
C102 C82 C83 C84 -143.0(3) . .
C104 C83 C84 C68 -138.6(3) . .
C82 C83 C84 C68 0.0(4) . .
C104 C83 C84 C85 -1.4(4) . .
C82 C83 C84 C85 137.2(3) . .
C67 C68 C84 C83 0.4(5) . .
C69 C68 C84 C83 141.6(3) . .
C67 C68 C84 C85 -141.1(3) . .
C69 C68 C84 C85 0.1(3) . .
C71 C70 C85 C86 0.3(4) . .
C69 C70 C85 C86 -142.4(3) . .
C71 C70 C85 C84 144.1(3) . .
C69 C70 C85 C84 1.3(3) . .
C83 C84 C85 C86 1.1(4) . .
C68 C84 C85 C86 143.0(3) . .
C83 C84 C85 C70 -142.8(3) . .
C68 C84 C85 C70 -0.9(3) . .
C70 C85 C86 C87 0.9(4) . .
C84 C85 C86 C87 -138.7(3) . .
C70 C85 C86 C105 143.5(3) . .
C84 C85 C86 C105 3.9(4) . .
C85 C86 C87 C88 -2.3(4) . .
C105 C86 C87 C88 -149.4(3) . .
C85 C86 C87 C107 143.0(3) . .
C105 C86 C87 C107 -4.1(3) . .
C107 C87 C88 C71 -138.5(3) . .
C86 C87 C88 C71 2.4(4) . .
C107 C87 C88 C89 -1.8(4) . .
C86 C87 C88 C89 139.1(3) . .
C70 C71 C88 C87 -1.1(4) . .
C72 C71 C88 C87 140.2(3) . .
C70 C71 C88 C89 -141.9(3) . .
C72 C71 C88 C89 -0.5(3) . .
C74 C73 C89 C90 0.0(5) . .
C72 C73 C89 C90 -142.5(3) . .
C74 C73 C89 C88 142.6(3) . .
C72 C73 C89 C88 0.1(3) . .
C87 C88 C89 C90 1.5(4) . .
C71 C88 C89 C90 142.7(3) . .
C87 C88 C89 C73 -140.9(3) . .
C71 C88 C89 C73 0.3(3) . .
C73 C89 C90 C91 0.1(4) . .
C88 C89 C90 C91 -137.8(3) . .
C73 C89 C90 C108 137.3(3) . .
C88 C89 C90 C108 -0.6(5) . .
C89 C90 C91 C92 0.1(5) . .
C108 C90 C91 C92 -142.1(3) . .
C89 C90 C91 C110 143.0(3) . .
C108 C90 C91 C110 0.9(4) . .
C90 C91 C92 C74 -0.4(5) . .
C110 C91 C92 C74 -138.6(3) . .
C90 C91 C92 C93 138.9(3) . .
C110 C91 C92 C93 0.8(5) . .
C73 C74 C92 C91 0.6(5) . .
C75 C74 C92 C91 142.9(3) . .
C73 C74 C92 C93 -143.0(3) . .
C75 C74 C92 C93 -0.7(3) . .
C77 C76 C93 C94 -0.5(5) . .
C75 C76 C93 C94 -141.8(3) . .
C77 C76 C93 C92 141.6(3) . .
C75 C76 C93 C92 0.4(3) . .
C91 C92 C93 C94 -0.9(5) . .
C74 C92 C93 C94 142.9(3) . .
C91 C92 C93 C76 -143.6(3) . .
C74 C92 C93 C76 0.2(3) . .
C76 C93 C94 C111 138.8(4) . .
C92 C93 C94 C111 0.9(5) . .
C76 C93 C94 C95 -0.1(5) . .
C92 C93 C94 C95 -138.1(3) . .
C93 C94 C95 C96 0.4(5) . .
C111 C94 C95 C96 -143.0(3) . .
C93 C94 C95 C113 143.9(3) . .
C111 C94 C95 C113 0.5(4) . .
C113 C95 C96 C77 -139.3(3) . .
C94 C95 C96 C77 0.0(5) . .
C113 C95 C96 C97 -0.3(5) . .
C94 C95 C96 C97 139.0(3) . .
C76 C77 C96 C95 -0.6(5) . .
C78 C77 C96 C95 142.1(3) . .
C76 C77 C96 C97 -143.8(3) . .
C78 C77 C96 C97 -1.1(3) . .
C80 C79 C97 C98 -0.7(5) . .
C78 C79 C97 C98 -143.5(3) . .
C80 C79 C97 C96 141.8(3) . .
C78 C79 C97 C96 -0.9(3) . .
C95 C96 C97 C98 0.2(5) . .
C77 C96 C97 C98 143.8(3) . .
C95 C96 C97 C79 -142.3(3) . .
C77 C96 C97 C79 1.3(3) . .
C79 C97 C98 C114 137.7(3) . .
C96 C97 C98 C114 -0.4(5) . .
C79 C97 C98 C99 0.3(5) . .
C96 C97 C98 C99 -137.8(3) . .
C97 C98 C99 C100 -0.2(5) . .
C114 C98 C99 C100 -141.9(3) . .
C97 C98 C99 C101 142.4(3) . .
C114 C98 C99 C101 0.7(4) . .
C101 C99 C100 C80 -137.4(3) . .
C98 C99 C100 C80 0.5(5) . .
C101 C99 C100 C81 -0.3(5) . .
C98 C99 C100 C81 137.7(3) . .
C79 C80 C100 C99 -0.9(4) . .
C66 C80 C100 C99 143.4(3) . .
C79 C80 C100 C81 -142.8(3) . .
C66 C80 C100 C81 1.6(4) . .
C82 C81 C100 C99 0.3(5) . .
C67 C81 C100 C99 -143.2(3) . .
C82 C81 C100 C80 142.4(3) . .
C67 C81 C100 C80 -1.1(3) . .
C100 C99 C101 C102 0.0(5) . .
C98 C99 C101 C102 -142.6(3) . .
C100 C99 C101 C115 142.0(3) . .
C98 C99 C101 C115 -0.6(4) . .
C99 C101 C102 C82 0.2(5) . .
C115 C101 C102 C82 -137.5(3) . .
C99 C101 C102 C103 137.2(3) . .
C115 C101 C102 C103 -0.4(4) . .
C81 C82 C102 C101 -0.1(5) . .
C83 C82 C102 C101 142.9(3) . .
C81 C82 C102 C103 -142.3(3) . .
C83 C82 C102 C103 0.7(3) . .
C101 C102 C103 C117 0.7(4) . .
C82 C102 C103 C117 142.8(3) . .
C101 C102 C103 C104 -143.5(3) . .
C82 C102 C103 C104 -1.4(3) . .
C84 C83 C104 C103 141.6(3) . .
C82 C83 C104 C103 -1.0(3) . .
C84 C83 C104 C105 -3.4(4) . .
C82 C83 C104 C105 -146.0(3) . .
C117 C103 C104 C83 -142.0(3) . .
C102 C103 C104 C83 1.5(3) . .
C117 C103 C104 C105 3.6(4) . .
C102 C103 C104 C105 147.1(3) . .
C83 C104 C105 C106 132.8(3) . .
C103 C104 C105 C106 -8.3(4) . .
C83 C104 C105 C86 7.9(4) . .
C103 C104 C105 C86 -133.2(3) . .
C83 C104 C105 Mg2 -119.8(3) . .
C103 C104 C105 Mg2 99.1(3) . .
C85 C86 C105 C104 -8.2(4) . .
C87 C86 C105 C104 137.9(3) . .
C85 C86 C105 C106 -139.2(3) . .
C87 C86 C105 C106 6.9(3) . .
C85 C86 C105 Mg2 123.3(3) . .
C87 C86 C105 Mg2 -90.6(2) . .
C104 C105 C106 C118 9.1(4) . .
C86 C105 C106 C118 139.3(3) . .
Mg2 C105 C106 C118 -111.5(3) . .
C104 C105 C106 C107 -137.5(3) . .
C86 C105 C106 C107 -7.3(3) . .
Mg2 C105 C106 C107 101.9(2) . .
C104 C105 C106 Mg2 120.6(3) . .
C86 C105 C106 Mg2 -109.2(2) . .
C88 C87 C107 C108 1.3(4) . .
C86 C87 C107 C108 -143.8(3) . .
C88 C87 C107 C106 144.6(3) . .
C86 C87 C107 C106 -0.5(3) . .
C118 C106 C107 C108 1.4(4) . .
C105 C106 C107 C108 148.6(3) . .
Mg2 C106 C107 C108 -152.8(2) . .
C118 C106 C107 C87 -142.2(3) . .
C105 C106 C107 C87 5.0(3) . .
Mg2 C106 C107 C87 63.5(2) . .
C87 C107 C108 C109 138.0(3) . .
C106 C107 C108 C109 -1.2(4) . .
C87 C107 C108 C90 -0.3(4) . .
C106 C107 C108 C90 -139.5(3) . .
C89 C90 C108 C107 0.0(5) . .
C91 C90 C108 C107 141.7(3) . .
C89 C90 C108 C109 -142.7(3) . .
C91 C90 C108 C109 -1.0(4) . .
C107 C108 C109 C119 0.3(5) . .
C90 C108 C109 C119 142.3(3) . .
C107 C108 C109 C110 -141.3(3) . .
C90 C108 C109 C110 0.7(4) . .
C119 C109 C110 C111 0.4(5) . .
C108 C109 C110 C111 141.7(3) . .
C119 C109 C110 C91 -141.5(3) . .
C108 C109 C110 C91 -0.1(4) . .
C92 C91 C110 C111 -0.6(5) . .
C90 C91 C110 C111 -143.3(3) . .
C92 C91 C110 C109 142.2(3) . .
C90 C91 C110 C109 -0.5(4) . .
C109 C110 C111 C94 -137.5(4) . .
C91 C110 C111 C94 0.5(5) . .
C109 C110 C111 C112 0.0(5) . .
C91 C110 C111 C112 138.0(3) . .
C93 C94 C111 C110 -0.7(5) . .
C95 C94 C111 C110 142.3(3) . .
C93 C94 C111 C112 -142.7(3) . .
C95 C94 C111 C112 0.4(4) . .
C110 C111 C112 C120 0.1(5) . .
C94 C111 C112 C120 142.6(3) . .
C110 C111 C112 C113 -143.7(3) . .
C94 C111 C112 C113 -1.1(4) . .
C120 C112 C113 C114 -0.2(5) . .
C111 C112 C113 C114 143.2(3) . .
C120 C112 C113 C95 -142.0(3) . .
C111 C112 C113 C95 1.4(4) . .
C96 C95 C113 C114 0.6(5) . .
C94 C95 C113 C114 -142.9(3) . .
C96 C95 C113 C112 142.4(3) . .
C94 C95 C113 C112 -1.2(4) . .
C112 C113 C114 C98 -137.9(3) . .
C95 C113 C114 C98 -0.8(5) . .
C112 C113 C114 C115 0.6(5) . .
C95 C113 C114 C115 137.7(3) . .
C97 C98 C114 C113 0.7(5) . .
C99 C98 C114 C113 142.2(3) . .
C97 C98 C114 C115 -142.0(3) . .
C99 C98 C114 C115 -0.6(4) . .
C113 C114 C115 C116 -1.0(5) . .
C98 C114 C115 C116 142.0(3) . .
C113 C114 C115 C101 -142.8(3) . .
C98 C114 C115 C101 0.2(4) . .
C102 C101 C115 C116 0.1(5) . .
C99 C101 C115 C116 -141.9(3) . .
C102 C101 C115 C114 142.2(3) . .
C99 C101 C115 C114 0.3(4) . .
C114 C115 C116 C117 -137.4(3) . .
C101 C115 C116 C117 -0.1(5) . .
C114 C115 C116 C120 1.1(5) . .
C101 C115 C116 C120 138.4(3) . .
C104 C103 C117 C116 139.0(3) . .
C102 C103 C117 C116 -0.8(4) . .
C104 C103 C117 C118 0.9(4) . .
C102 C103 C117 C118 -138.8(3) . .
C115 C116 C117 C103 0.5(5) . .
C120 C116 C117 C103 -142.5(3) . .
C115 C116 C117 C118 143.1(3) . .
C120 C116 C117 C118 0.2(3) . .
C107 C106 C118 C119 -0.8(4) . .
C105 C106 C118 C119 -144.0(3) . .
Mg2 C106 C118 C119 149.9(2) . .
C107 C106 C118 C117 138.2(3) . .
C105 C106 C118 C117 -4.9(4) . .
Mg2 C106 C118 C117 -71.1(3) . .
C103 C117 C118 C106 -0.2(4) . .
C116 C117 C118 C106 -143.0(3) . .
C103 C117 C118 C119 143.1(3) . .
C116 C117 C118 C119 0.2(3) . .
C108 C109 C119 C118 0.3(5) . .
C110 C109 C119 C118 137.5(3) . .
C108 C109 C119 C120 -138.0(3) . .
C110 C109 C119 C120 -0.9(5) . .
C106 C118 C119 C109 -0.1(5) . .
C117 C118 C119 C109 -143.1(3) . .
C106 C118 C119 C120 142.5(3) . .
C117 C118 C119 C120 -0.6(3) . .
C113 C112 C120 C119 138.8(4) . .
C111 C112 C120 C119 -0.5(5) . .
C113 C112 C120 C116 0.2(5) . .
C111 C112 C120 C116 -139.1(3) . .
C109 C119 C120 C112 1.0(5) . .
C118 C119 C120 C112 -142.1(3) . .
C109 C119 C120 C116 143.7(3) . .
C118 C119 C120 C116 0.7(3) . .
C115 C116 C120 C112 -0.7(5) . .
C117 C116 C120 C112 142.5(3) . .
C115 C116 C120 C119 -143.7(3) . .
C117 C116 C120 C119 -0.6(3) . .
C126 C121 C122 C123 0.3(6) . .
C121 C122 C123 C124 -0.6(6) . .
C122 C123 C124 C125 0.8(7) . .
C123 C124 C125 C126 -0.7(7) . .
C122 C121 C126 C125 -0.2(6) . .
C124 C125 C126 C121 0.3(6) . .
C136 C131 C132 C133 1.7(14) . .
C131 C132 C133 C134 -2.0(13) . .
C132 C133 C134 C135 1.1(13) . .
C133 C134 C135 C136 0.1(13) . .
C134 C135 C136 C131 -0.5(12) . .
C132 C131 C136 C135 -0.4(12) . .
C143 C141 C142 C143 1.0(13) 2_566 .
C141 C142 C143 C141 -1.0(13) . 2_566
