#------------------------------------------------------------------------------
#$Date: 2019-10-10 03:24:06 +0300 (Thu, 10 Oct 2019) $
#$Revision: 219228 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/24/1552411.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_1552411
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         'C186 H150 Mg6 N12, 7(C6 H6)'
_chemical_formula_sum            'C228 H192 Mg6 N12'
_chemical_formula_weight         3245.94
_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             2018-11-05
_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                117.7300(16)
_cell_angle_beta                 94.6116(13)
_cell_angle_gamma                100.4360(13)
_cell_formula_units_Z            1
_cell_length_a                   17.1410(3)
_cell_length_b                   17.1631(3)
_cell_length_c                   17.4199(3)
_cell_measurement_reflns_used    34124
_cell_measurement_temperature    125
_cell_measurement_theta_max      75.15
_cell_measurement_theta_min      4.47
_cell_volume                     4380.62(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46776
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.505
_diffrn_reflns_theta_min         3.882
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1716.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Benzene'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         17229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0990P)²+1.1023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16022
_reflns_number_total             17229
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9sc03857d2.cif
_cod_data_source_block           2d'
_cod_database_code               1552411
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 0.77874(3) 0.63796(3) 0.23846(3) 0.03438(12) Uani 1 1 d . .
Mg2 Mg 0.39629(3) 0.80159(3) 0.12193(3) 0.03578(12) Uani 1 1 d . .
Mg3 Mg 0.33520(3) 0.41271(3) 0.22679(3) 0.03798(12) Uani 1 1 d . .
N1 N 0.80037(7) 0.65801(8) 0.36221(8) 0.0330(2) Uani 1 1 d . .
N5 N 0.88875(7) 0.70572(8) 0.24281(8) 0.0323(2) Uani 1 1 d . .
N24 N 0.44618(7) 0.92646(8) 0.22543(8) 0.0344(2) Uani 1 1 d . .
N28 N 0.29853(7) 0.83406(8) 0.08498(8) 0.0335(2) Uani 1 1 d . .
N47 N 0.32350(7) 0.30579(8) 0.24489(8) 0.0338(2) Uani 1 1 d . .
N51 N 0.27365(7) 0.48141(8) 0.31650(8) 0.0340(2) Uani 1 1 d . .
C2 C 0.87409(8) 0.69450(9) 0.41164(9) 0.0328(3) Uani 1 1 d . .
C3 C 0.94340(8) 0.72288(10) 0.38414(9) 0.0345(3) Uani 1 1 d . .
H3 H 0.9931 0.7382 0.4223 0.041 Uiso 1 1 calc R U
C4 C 0.95030(8) 0.73203(9) 0.30840(9) 0.0323(3) Uani 1 1 d . .
C6 C 0.73289(8) 0.63385(9) 0.39768(9) 0.0325(3) Uani 1 1 d . .
C7 C 0.68620(9) 0.69612(10) 0.43753(9) 0.0364(3) Uani 1 1 d . .
C8 C 0.61750(9) 0.66837(11) 0.46484(10) 0.0430(3) Uani 1 1 d . .
H8 H 0.5853 0.7098 0.4916 0.052 Uiso 1 1 calc R U
C9 C 0.59527(10) 0.58184(12) 0.45388(11) 0.0463(4) Uani 1 1 d . .
H9 H 0.5485 0.5642 0.4735 0.056 Uiso 1 1 calc R U
C10 C 0.64146(10) 0.52123(11) 0.41425(10) 0.0427(3) Uani 1 1 d . .
H10 H 0.6260 0.4617 0.4067 0.051 Uiso 1 1 calc R U
C11 C 0.71024(9) 0.54550(10) 0.38502(9) 0.0361(3) Uani 1 1 d . .
C12 C 0.70805(11) 0.78948(11) 0.44717(12) 0.0489(4) Uani 1 1 d . .
H12A H 0.6784 0.8282 0.4888 0.059 Uiso 1 1 calc R U
H12B H 0.6938 0.7854 0.3896 0.059 Uiso 1 1 calc R U
H12C H 0.7662 0.8157 0.4694 0.059 Uiso 1 1 calc R U
C13 C 0.75686(11) 0.47697(11) 0.33667(11) 0.0449(3) Uani 1 1 d . .
H13A H 0.7497 0.4622 0.2746 0.054 Uiso 1 1 calc R U
H13B H 0.7370 0.4217 0.3402 0.054 Uiso 1 1 calc R U
H13C H 0.8143 0.5023 0.3637 0.054 Uiso 1 1 calc R U
C14 C 0.88571(9) 0.70895(10) 0.50463(9) 0.0371(3) Uani 1 1 d . .
H14A H 0.9428 0.7367 0.5327 0.044 Uiso 1 1 calc R U
H14B H 0.8691 0.6504 0.5029 0.044 Uiso 1 1 calc R U
H14C H 0.8528 0.7492 0.5386 0.044 Uiso 1 1 calc R U
C15 C 1.03251(9) 0.77827(10) 0.30508(10) 0.0374(3) Uani 1 1 d . .
H15A H 1.0324 0.8396 0.3158 0.045 Uiso 1 1 calc R U
H15B H 1.0456 0.7432 0.2468 0.045 Uiso 1 1 calc R U
H15C H 1.0730 0.7822 0.3506 0.045 Uiso 1 1 calc R U
C16 C 0.90147(8) 0.73358(9) 0.17785(9) 0.0327(3) Uani 1 1 d . .
C17 C 0.88756(9) 0.81729(10) 0.19371(10) 0.0375(3) Uani 1 1 d . .
C18 C 0.89903(10) 0.84458(12) 0.13074(12) 0.0460(4) Uani 1 1 d . .
H18 H 0.8899 0.9013 0.1409 0.055 Uiso 1 1 calc R U
C19 C 0.92349(11) 0.79044(13) 0.05386(12) 0.0500(4) Uani 1 1 d . .
H19 H 0.9323 0.8105 0.0121 0.060 Uiso 1 1 calc R U
C20 C 0.93502(10) 0.70715(12) 0.03801(11) 0.0460(4) Uani 1 1 d . .
H20 H 0.9512 0.6699 -0.0154 0.055 Uiso 1 1 calc R U
C21 C 0.92345(9) 0.67654(10) 0.09868(10) 0.0374(3) Uani 1 1 d . .
C22 C 0.85953(11) 0.87602(11) 0.27669(12) 0.0481(4) Uani 1 1 d . .
H22A H 0.8980 0.8888 0.3283 0.058 Uiso 1 1 calc R U
H22B H 0.8061 0.8442 0.2772 0.058 Uiso 1 1 calc R U
H22C H 0.8563 0.9333 0.2786 0.058 Uiso 1 1 calc R U
C23 C 0.93319(10) 0.58421(11) 0.07942(11) 0.0464(4) Uani 1 1 d . .
H23A H 0.9518 0.5555 0.0232 0.056 Uiso 1 1 calc R U
H23B H 0.8812 0.5464 0.0755 0.056 Uiso 1 1 calc R U
H23C H 0.9730 0.5905 0.1269 0.056 Uiso 1 1 calc R U
C25 C 0.41124(9) 0.99516(9) 0.24898(10) 0.0367(3) Uani 1 1 d . .
C26 C 0.33695(9) 0.98984(10) 0.20437(10) 0.0390(3) Uani 1 1 d . .
H26 H 0.3185 1.0439 0.2296 0.047 Uiso 1 1 calc R U
C27 C 0.28578(9) 0.91712(10) 0.12845(9) 0.0352(3) Uani 1 1 d . .
C29 C 0.52454(9) 0.94330(9) 0.27463(9) 0.0334(3) Uani 1 1 d . .
C30 C 0.53073(9) 0.92956(9) 0.34776(9) 0.0372(3) Uani 1 1 d . .
C31 C 0.60763(11) 0.94326(11) 0.39186(10) 0.0446(3) Uani 1 1 d . .
H31 H 0.6132 0.9350 0.4421 0.053 Uiso 1 1 calc R U
C32 C 0.67583(10) 0.96859(11) 0.36383(11) 0.0484(4) Uani 1 1 d . .
H32 H 0.7278 0.9774 0.3947 0.058 Uiso 1 1 calc R U
C33 C 0.66904(10) 0.98125(11) 0.29098(11) 0.0449(3) Uani 1 1 d . .
H33 H 0.7164 0.9985 0.2720 0.054 Uiso 1 1 calc R U
C34 C 0.59355(9) 0.96893(9) 0.24538(10) 0.0370(3) Uani 1 1 d . .
C35 C 0.45679(11) 0.89809(12) 0.37651(11) 0.0483(4) Uani 1 1 d . .
H35A H 0.4728 0.8983 0.4319 0.058 Uiso 1 1 calc R U
H35B H 0.4282 0.8364 0.3309 0.058 Uiso 1 1 calc R U
H35C H 0.4211 0.9390 0.3855 0.058 Uiso 1 1 calc R U
C36 C 0.58667(11) 0.98027(12) 0.16478(11) 0.0463(4) Uani 1 1 d . .
H36A H 0.5672 0.9205 0.1118 0.056 Uiso 1 1 calc R U
H36B H 0.6398 1.0102 0.1617 0.056 Uiso 1 1 calc R U
H36C H 0.5485 1.0175 0.1683 0.056 Uiso 1 1 calc R U
C37 C 0.45309(10) 1.08644(10) 0.32811(11) 0.0458(4) Uani 1 1 d . .
H37A H 0.5053 1.1096 0.3174 0.055 Uiso 1 1 calc R U
H37B H 0.4618 1.0795 0.3807 0.055 Uiso 1 1 calc R U
H37C H 0.4193 1.1293 0.3375 0.055 Uiso 1 1 calc R U
C38 C 0.21159(9) 0.93590(10) 0.09414(11) 0.0411(3) Uani 1 1 d . .
H38A H 0.2104 0.9991 0.1327 0.049 Uiso 1 1 calc R U
H38B H 0.1631 0.8951 0.0934 0.049 Uiso 1 1 calc R U
H38C H 0.2132 0.9256 0.0341 0.049 Uiso 1 1 calc R U
C39 C 0.24080(8) 0.76667(9) 0.00732(9) 0.0332(3) Uani 1 1 d . .
C40 C 0.25243(9) 0.75692(10) -0.07521(10) 0.0375(3) Uani 1 1 d . .
C41 C 0.19738(10) 0.68943(11) -0.15011(10) 0.0429(3) Uani 1 1 d . .
H41 H 0.2036 0.6831 -0.2063 0.051 Uiso 1 1 calc R U
C42 C 0.13361(10) 0.63124(11) -0.14413(11) 0.0452(4) Uani 1 1 d . .
H42 H 0.0970 0.5848 -0.1960 0.054 Uiso 1 1 calc R U
C43 C 0.12350(10) 0.64111(10) -0.06214(11) 0.0425(3) Uani 1 1 d . .
H43 H 0.0798 0.6012 -0.0582 0.051 Uiso 1 1 calc R U
C44 C 0.17662(9) 0.70880(10) 0.01456(10) 0.0370(3) Uani 1 1 d . .
C45 C 0.32413(11) 0.81615(12) -0.08313(12) 0.0476(4) Uani 1 1 d . .
H45A H 0.3175 0.8071 -0.1433 0.057 Uiso 1 1 calc R U
H45B H 0.3735 0.7998 -0.0701 0.057 Uiso 1 1 calc R U
H45C H 0.3280 0.8800 -0.0411 0.057 Uiso 1 1 calc R U
C46 C 0.16569(10) 0.71702(12) 0.10268(11) 0.0465(4) Uani 1 1 d . .
H46A H 0.1610 0.7785 0.1426 0.056 Uiso 1 1 calc R U
H46B H 0.2125 0.7053 0.1279 0.056 Uiso 1 1 calc R U
H46C H 0.1166 0.6727 0.0949 0.056 Uiso 1 1 calc R U
C48 C 0.28570(8) 0.30124(9) 0.30719(9) 0.0323(3) Uani 1 1 d . .
C49 C 0.25171(9) 0.36960(9) 0.36516(9) 0.0345(3) Uani 1 1 d . .
H49 H 0.2298 0.3583 0.4084 0.041 Uiso 1 1 calc R U
C50 C 0.24487(8) 0.45187(9) 0.36958(9) 0.0332(3) Uani 1 1 d . .
C52 C 0.35621(9) 0.23199(9) 0.18911(9) 0.0340(3) Uani 1 1 d . .
C53 C 0.43539(9) 0.23158(10) 0.21508(10) 0.0393(3) Uani 1 1 d . .
C54 C 0.46763(10) 0.16250(11) 0.15732(12) 0.0458(4) Uani 1 1 d . .
H54 H 0.5212 0.1611 0.1744 0.055 Uiso 1 1 calc R U
C55 C 0.42328(12) 0.09627(11) 0.07596(12) 0.0495(4) Uani 1 1 d . .
H55 H 0.4460 0.0493 0.0376 0.059 Uiso 1 1 calc R U
C56 C 0.34578(11) 0.09817(11) 0.05014(11) 0.0459(4) Uani 1 1 d . .
H56 H 0.3156 0.0526 -0.0063 0.055 Uiso 1 1 calc R U
C57 C 0.31100(10) 0.16615(10) 0.10585(10) 0.0384(3) Uani 1 1 d . .
C58 C 0.48573(11) 0.30577(12) 0.30222(13) 0.0504(4) Uani 1 1 d . .
H58A H 0.4565 0.3110 0.3498 0.060 Uiso 1 1 calc R U
H58B H 0.4965 0.3635 0.3016 0.060 Uiso 1 1 calc R U
H58C H 0.5370 0.2911 0.3120 0.060 Uiso 1 1 calc R U
C59 C 0.22800(11) 0.17015(12) 0.07520(11) 0.0480(4) Uani 1 1 d . .
H59A H 0.2025 0.1142 0.0199 0.058 Uiso 1 1 calc R U
H59B H 0.2323 0.2224 0.0654 0.058 Uiso 1 1 calc R U
H59C H 0.1951 0.1764 0.1203 0.058 Uiso 1 1 calc R U
C60 C 0.27712(10) 0.21712(10) 0.31648(10) 0.0372(3) Uani 1 1 d . .
H60A H 0.3308 0.2098 0.3308 0.045 Uiso 1 1 calc R U
H60B H 0.2476 0.1639 0.2608 0.045 Uiso 1 1 calc R U
H60C H 0.2473 0.2231 0.3638 0.045 Uiso 1 1 calc R U
C61 C 0.20130(10) 0.50825(10) 0.43899(10) 0.0411(3) Uani 1 1 d . .
H61A H 0.1558 0.5190 0.4108 0.049 Uiso 1 1 calc R U
H61B H 0.2386 0.5666 0.4814 0.049 Uiso 1 1 calc R U
H61C H 0.1812 0.4758 0.4700 0.049 Uiso 1 1 calc R U
C62 C 0.26083(9) 0.56478(9) 0.32413(9) 0.0345(3) Uani 1 1 d . .
C63 C 0.19393(10) 0.56122(11) 0.27001(11) 0.0436(3) Uani 1 1 d . .
C64 C 0.18480(13) 0.64151(13) 0.27304(12) 0.0540(4) Uani 1 1 d . .
H64 H 0.1396 0.6401 0.2366 0.065 Uiso 1 1 calc R U
C65 C 0.23953(13) 0.72228(12) 0.32741(13) 0.0560(5) Uani 1 1 d . .
H65 H 0.2323 0.7764 0.3285 0.067 Uiso 1 1 calc R U
C66 C 0.30537(12) 0.72535(11) 0.38073(12) 0.0506(4) Uani 1 1 d . .
H66 H 0.3428 0.7820 0.4189 0.061 Uiso 1 1 calc R U
C67 C 0.31787(10) 0.64650(10) 0.37947(10) 0.0412(3) Uani 1 1 d . .
C68 C 0.13376(13) 0.47289(14) 0.20940(14) 0.0645(5) Uani 1 1 d . .
H68A H 0.1597 0.4328 0.1638 0.077 Uiso 1 1 calc R U
H68B H 0.0885 0.4842 0.1814 0.077 Uiso 1 1 calc R U
H68C H 0.1137 0.4439 0.2434 0.077 Uiso 1 1 calc R U
C69 C 0.39153(11) 0.64965(13) 0.43441(13) 0.0541(4) Uani 1 1 d . .
H69A H 0.4277 0.6198 0.3959 0.065 Uiso 1 1 calc R U
H69B H 0.3755 0.6181 0.4674 0.065 Uiso 1 1 calc R U
H69C H 0.4196 0.7131 0.4758 0.065 Uiso 1 1 calc R U
C70 C 0.70500(8) 0.53141(9) 0.08514(9) 0.0324(3) Uani 1 1 d . .
C71 C 0.69967(8) 0.46540(9) -0.00476(9) 0.0326(3) Uani 1 1 d . .
C72 C 0.65039(8) 0.37539(9) -0.03690(9) 0.0328(3) Uani 1 1 d . .
C73 C 0.60946(8) 0.35141(9) 0.02040(9) 0.0329(3) Uani 1 1 d . .
C74 C 0.61653(8) 0.41711(9) 0.11172(9) 0.0328(3) Uani 1 1 d . .
C75 C 0.66355(8) 0.50731(9) 0.14315(9) 0.0322(3) Uani 1 1 d . .
C76 C 0.63394(8) 0.58391(9) 0.20131(9) 0.0323(3) Uani 1 1 d . .
C77 C 0.55865(9) 0.56997(9) 0.22762(9) 0.0326(3) Uani 1 1 d . .
C78 C 0.50547(8) 0.62723(9) 0.23090(8) 0.0325(3) Uani 1 1 d . .
C79 C 0.52914(8) 0.69764(9) 0.20998(9) 0.0327(3) Uani 1 1 d . .
C80 C 0.60570(8) 0.71304(8) 0.18481(8) 0.0318(3) Uani 1 1 d . .
C81 C 0.65804(8) 0.65582(9) 0.17991(9) 0.0316(3) Uani 1 1 d . .
C82 C 0.52769(9) 0.29550(9) -0.01066(9) 0.0334(3) Uani 1 1 d . .
C83 C 0.48743(9) 0.26470(8) -0.09811(9) 0.0328(3) Uani 1 1 d . .
C84 C 0.40388(8) 0.26336(8) -0.11617(9) 0.0327(3) Uani 1 1 d . .
C85 C 0.36183(8) 0.29563(9) -0.04482(9) 0.0327(3) Uani 1 1 d . .
C86 C 0.40240(9) 0.32711(9) 0.04341(9) 0.0330(3) Uani 1 1 d . .
C87 C 0.48449(9) 0.32719(9) 0.06157(9) 0.0329(3) Uani 1 1 d . .
C88 C 0.53945(9) 0.40314(9) 0.13656(9) 0.0330(3) Uani 1 1 d . .
C89 C 0.51143(9) 0.47915(9) 0.19433(9) 0.0330(3) Uani 1 1 d . .
C90 C 0.42812(8) 0.48048(9) 0.17787(9) 0.0330(3) Uani 1 1 d . .
C91 C 0.42404(8) 0.57180(9) 0.19975(9) 0.0328(3) Uani 1 1 d . .
C92 C 0.36588(8) 0.58564(9) 0.14808(9) 0.0324(3) Uani 1 1 d . .
C93 C 0.39015(8) 0.65646(9) 0.12588(9) 0.0330(3) Uani 1 1 d . .
C94 C 0.47100(9) 0.71117(9) 0.15624(9) 0.0329(3) Uani 1 1 d . .
C95 C 0.68871(8) 0.49003(9) -0.07256(9) 0.0330(3) Uani 1 1 d . .
C96 C 0.68544(8) 0.58051(9) -0.04943(9) 0.0327(3) Uani 1 1 d . .
C97 C 0.62727(8) 0.59641(9) -0.10165(9) 0.0327(3) Uani 1 1 d . .
C98 C 0.30759(8) 0.35191(9) -0.04098(9) 0.0325(3) Uani 1 1 d . .
C99 C 0.29884(8) 0.37712(9) -0.10752(9) 0.0319(3) Uani 1 1 d . .
C101 C 0.01077(17) 0.06847(17) 0.1382(2) 0.0836(8) Uani 1 1 d . .
H101 H 0.0141 0.0082 0.1217 0.100 Uiso 1 1 calc R U
C102 C -0.04320(14) 0.08457(16) 0.08643(15) 0.0704(6) Uani 1 1 d . .
H102 H -0.0770 0.0351 0.0342 0.085 Uiso 1 1 calc R U
C103 C -0.04758(13) 0.17093(15) 0.11056(13) 0.0601(5) Uani 1 1 d . .
H103 H -0.0847 0.1819 0.0755 0.072 Uiso 1 1 calc R U
C104 C 0.00109(12) 0.24131(14) 0.18470(15) 0.0609(5) Uani 1 1 d . .
H104 H -0.0021 0.3015 0.2006 0.073 Uiso 1 1 calc R U
C105 C 0.05429(13) 0.22830(17) 0.23690(16) 0.0684(5) Uani 1 1 d . .
H105 H 0.0875 0.2790 0.2887 0.082 Uiso 1 1 calc R U
C106 C 0.06017(13) 0.1424(2) 0.2151(2) 0.0770(7) Uani 1 1 d . .
H106 H 0.0972 0.1329 0.2516 0.092 Uiso 1 1 calc R U
C107 C 0.23327(14) 0.78324(14) 0.66745(14) 0.0603(5) Uani 1 1 d . .
H107 H 0.2709 0.7597 0.6881 0.072 Uiso 1 1 calc R U
C108 C 0.18172(14) 0.82532(13) 0.72014(14) 0.0597(5) Uani 1 1 d . .
H108 H 0.1838 0.8309 0.7772 0.072 Uiso 1 1 calc R U
C109 C 0.12711(12) 0.85939(13) 0.69019(14) 0.0580(5) Uani 1 1 d . .
H109 H 0.0915 0.8886 0.7265 0.070 Uiso 1 1 calc R U
C110 C 0.12419(12) 0.85106(13) 0.60685(14) 0.0562(4) Uani 1 1 d . .
H110 H 0.0865 0.8745 0.5860 0.067 Uiso 1 1 calc R U
C111 C 0.17599(13) 0.80864(12) 0.55413(12) 0.0562(4) Uani 1 1 d . .
H111 H 0.1740 0.8027 0.4969 0.067 Uiso 1 1 calc R U
C112 C 0.23042(13) 0.77511(13) 0.58457(13) 0.0586(5) Uani 1 1 d . .
H112 H 0.2663 0.7462 0.5485 0.070 Uiso 1 1 calc R U
C113 C 1.19467(11) 0.96951(11) 0.42532(12) 0.0526(4) Uani 1 1 d . .
H113 H 1.2337 0.9478 0.4466 0.063 Uiso 1 1 calc R U
C114 C 1.13730(11) 1.00315(12) 0.47462(12) 0.0511(4) Uani 1 1 d . .
H114 H 1.1370 1.0042 0.5296 0.061 Uiso 1 1 calc R U
C115 C 1.08057(12) 1.03513(12) 0.44422(12) 0.0521(4) Uani 1 1 d . .
H115 H 1.0416 1.0588 0.4784 0.063 Uiso 1 1 calc R U
C116 C 1.08080(15) 1.03252(14) 0.36396(15) 0.0632(5) Uani 1 1 d . .
H116 H 1.0416 1.0537 0.3423 0.076 Uiso 1 1 calc R U
C117 C 1.13843(16) 0.99884(15) 0.31497(15) 0.0704(6) Uani 1 1 d . .
H117 H 1.1387 0.9974 0.2598 0.084 Uiso 1 1 calc R U
C118 C 1.19504(13) 0.96757(12) 0.34535(14) 0.0603(5) Uani 1 1 d . .
H118 H 1.2344 0.9447 0.3114 0.072 Uiso 1 1 calc R U
C119 C 1.00435(13) 0.46288(17) 0.55440(18) 0.0693(6) Uani 1 1 d . .
H119 H 1.0075 0.4371 0.5920 0.083 Uiso 1 1 calc R U
C120 C 0.96756(12) 0.40899(13) 0.46721(18) 0.0679(6) Uani 1 1 d . .
H120 H 0.9450 0.3460 0.4448 0.082 Uiso 1 1 calc R U
C121 C 0.96329(13) 0.44555(16) 0.41275(16) 0.0681(6) Uani 1 1 d . .
H121 H 0.9381 0.4081 0.3524 0.082 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
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)
;
C C 0.0181 0.0091
;
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
N5 Mg1 N1 96.28(5) . .
N5 Mg1 C81 123.02(5) . .
N1 Mg1 C81 121.83(5) . .
N5 Mg1 C76 158.09(5) . .
N1 Mg1 C76 101.14(5) . .
C81 Mg1 C76 35.36(5) . .
N5 Mg1 C99 102.07(5) . 2_665
N1 Mg1 C99 156.75(5) . 2_665
C81 Mg1 C99 35.14(4) . 2_665
C76 Mg1 C99 58.00(5) . 2_665
N5 Mg1 C75 144.68(5) . .
N1 Mg1 C75 112.56(5) . .
C81 Mg1 C75 57.98(4) . .
C76 Mg1 C75 34.54(4) . .
C99 Mg1 C75 57.18(5) 2_665 .
N5 Mg1 C70 112.47(5) . .
N1 Mg1 C70 145.23(5) . .
C81 Mg1 C70 57.77(4) . .
C76 Mg1 C70 57.28(4) . .
C99 Mg1 C70 34.29(4) 2_665 .
C75 Mg1 C70 34.03(4) . .
N28 Mg2 N24 95.29(5) . .
N28 Mg2 C94 156.77(5) . .
N24 Mg2 C94 100.99(5) . .
N28 Mg2 C83 154.97(5) . 2_665
N24 Mg2 C83 101.39(5) . 2_665
C94 Mg2 C83 34.71(5) . 2_665
N28 Mg2 C93 123.27(5) . .
N24 Mg2 C93 124.25(5) . .
C94 Mg2 C93 33.55(5) . .
C83 Mg2 C93 60.48(4) 2_665 .
N28 Mg2 C82 121.95(5) . 2_665
N24 Mg2 C82 124.91(5) . 2_665
C94 Mg2 C82 60.20(4) . 2_665
C83 Mg2 C82 33.19(5) 2_665 2_665
C93 Mg2 C82 69.55(4) . 2_665
N28 Mg2 C72 101.08(5) . 2_665
N24 Mg2 C72 156.96(5) . 2_665
C94 Mg2 C72 59.04(4) . 2_665
C83 Mg2 C72 69.32(4) 2_665 2_665
C93 Mg2 C72 32.72(4) . 2_665
C82 Mg2 C72 57.93(4) 2_665 2_665
N28 Mg2 C73 100.65(5) . 2_665
N24 Mg2 C73 157.41(5) . 2_665
C94 Mg2 C73 69.24(4) . 2_665
C83 Mg2 C73 58.68(4) 2_665 2_665
C93 Mg2 C73 58.04(4) . 2_665
C82 Mg2 C73 32.50(4) 2_665 2_665
C72 Mg2 C73 31.78(4) 2_665 2_665
N47 Mg3 N51 98.09(5) . .
N47 Mg3 C90 134.02(5) . .
N51 Mg3 C90 122.53(5) . .
N47 Mg3 C97 119.52(5) . 2_665
N51 Mg3 C97 138.91(5) . 2_665
C90 Mg3 C97 37.56(5) . 2_665
C2 N1 C6 120.11(11) . .
C2 N1 Mg1 121.83(9) . .
C6 N1 Mg1 118.04(9) . .
C4 N5 C16 117.94(11) . .
C4 N5 Mg1 121.90(9) . .
C16 N5 Mg1 119.98(9) . .
C25 N24 C29 118.01(12) . .
C25 N24 Mg2 123.16(10) . .
C29 N24 Mg2 118.79(8) . .
C27 N28 C39 118.15(11) . .
C27 N28 Mg2 122.67(10) . .
C39 N28 Mg2 119.15(8) . .
C48 N47 C52 119.92(11) . .
C48 N47 Mg3 121.24(9) . .
C52 N47 Mg3 118.84(9) . .
C50 N51 C62 119.81(11) . .
C50 N51 Mg3 121.38(9) . .
C62 N51 Mg3 118.81(9) . .
N1 C2 C3 124.49(12) . .
N1 C2 C14 118.97(12) . .
C3 C2 C14 116.52(12) . .
C2 C3 C4 129.78(13) . .
C2 C3 H3 115.1 . .
C4 C3 H3 115.1 . .
N5 C4 C3 124.19(13) . .
N5 C4 C15 119.15(12) . .
C3 C4 C15 116.60(12) . .
C11 C6 C7 120.58(13) . .
C11 C6 N1 119.33(12) . .
C7 C6 N1 119.85(12) . .
C8 C7 C6 118.61(14) . .
C8 C7 C12 120.64(14) . .
C6 C7 C12 120.71(14) . .
C9 C8 C7 121.30(14) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C10 C9 C8 119.49(14) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 121.35(14) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C10 C11 C6 118.67(13) . .
C10 C11 C13 120.73(14) . .
C6 C11 C13 120.52(13) . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C2 C14 H14A 109.5 . .
C2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C4 C15 H15A 109.5 . .
C4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 120.79(13) . .
C17 C16 N5 118.33(12) . .
C21 C16 N5 120.80(12) . .
C18 C17 C16 118.79(14) . .
C18 C17 C22 120.63(14) . .
C16 C17 C22 120.58(13) . .
C19 C18 C17 120.96(15) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C20 C19 C18 119.70(15) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 121.38(15) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C20 C21 C16 118.31(14) . .
C20 C21 C23 121.05(14) . .
C16 C21 C23 120.64(13) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N24 C25 C26 124.20(13) . .
N24 C25 C37 119.41(13) . .
C26 C25 C37 116.38(12) . .
C27 C26 C25 129.91(13) . .
C27 C26 H26 115.0 . .
C25 C26 H26 115.0 . .
N28 C27 C26 124.69(13) . .
N28 C27 C38 118.87(13) . .
C26 C27 C38 116.44(12) . .
C30 C29 C34 121.27(13) . .
C30 C29 N24 119.68(13) . .
C34 C29 N24 118.97(13) . .
C31 C30 C29 118.12(14) . .
C31 C30 C35 120.66(14) . .
C29 C30 C35 121.20(14) . .
C32 C31 C30 121.12(15) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C31 C32 C33 120.30(15) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C34 120.50(15) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C33 C34 C29 118.68(14) . .
C33 C34 C36 120.13(14) . .
C29 C34 C36 121.16(14) . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C25 C37 H37A 109.5 . .
C25 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C25 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C27 C38 H38A 109.5 . .
C27 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C27 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C44 C39 C40 121.18(13) . .
C44 C39 N28 119.58(12) . .
C40 C39 N28 119.15(13) . .
C41 C40 C39 118.46(14) . .
C41 C40 C45 120.55(14) . .
C39 C40 C45 120.97(14) . .
C42 C41 C40 121.08(14) . .
C42 C41 H41 119.5 . .
C40 C41 H41 119.5 . .
C43 C42 C41 119.72(15) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C42 C43 C44 120.92(15) . .
C42 C43 H43 119.5 . .
C44 C43 H43 119.5 . .
C43 C44 C39 118.62(14) . .
C43 C44 C46 120.08(14) . .
C39 C44 C46 121.27(14) . .
C40 C45 H45A 109.5 . .
C40 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C40 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N47 C48 C49 124.42(12) . .
N47 C48 C60 118.78(12) . .
C49 C48 C60 116.80(12) . .
C50 C49 C48 130.57(13) . .
C50 C49 H49 114.7 . .
C48 C49 H49 114.7 . .
N51 C50 C49 124.09(12) . .
N51 C50 C61 119.40(12) . .
C49 C50 C61 116.50(12) . .
C53 C52 C57 120.87(13) . .
C53 C52 N47 119.59(13) . .
C57 C52 N47 119.26(13) . .
C54 C53 C52 118.57(15) . .
C54 C53 C58 120.60(15) . .
C52 C53 C58 120.81(13) . .
C55 C54 C53 121.16(15) . .
C55 C54 H54 119.4 . .
C53 C54 H54 119.4 . .
C54 C55 C56 119.91(14) . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C55 C56 C57 120.92(16) . .
C55 C56 H56 119.5 . .
C57 C56 H56 119.5 . .
C56 C57 C52 118.54(15) . .
C56 C57 C59 120.40(15) . .
C52 C57 C59 121.02(13) . .
C53 C58 H58A 109.5 . .
C53 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C53 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 . .
C48 C60 H60A 109.5 . .
C48 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C48 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C50 C61 H61A 109.5 . .
C50 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C50 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C67 C62 C63 121.12(14) . .
C67 C62 N51 120.03(13) . .
C63 C62 N51 118.65(13) . .
C64 C63 C62 118.51(16) . .
C64 C63 C68 120.65(16) . .
C62 C63 C68 120.84(14) . .
C65 C64 C63 121.23(17) . .
C65 C64 H64 119.4 . .
C63 C64 H64 119.4 . .
C64 C65 C66 119.97(15) . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C65 C66 C67 121.09(17) . .
C65 C66 H66 119.5 . .
C67 C66 H66 119.5 . .
C62 C67 C66 118.06(16) . .
C62 C67 C69 121.13(14) . .
C66 C67 C69 120.79(16) . .
C63 C68 H68A 109.5 . .
C63 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C63 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C71 C70 C99 119.86(12) . 2_665
C71 C70 C75 120.66(12) . .
C99 C70 C75 107.99(11) 2_665 .
C71 C70 Mg1 153.39(10) . .
C99 C70 Mg1 70.74(7) 2_665 .
C75 C70 Mg1 72.51(8) . .
C70 C71 C72 118.42(12) . .
C70 C71 C95 119.50(12) . .
C72 C71 C95 108.32(12) . .
C73 C72 C71 120.97(12) . .
C73 C72 C93 119.91(13) . 2_665
C71 C72 C93 107.64(12) . 2_665
C73 C72 Mg2 74.54(8) . 2_665
C71 C72 Mg2 159.94(9) . 2_665
C93 C72 Mg2 69.79(7) 2_665 2_665
C72 C73 C74 120.75(12) . .
C72 C73 C82 120.08(13) . .
C74 C73 C82 107.56(12) . .
C72 C73 Mg2 73.68(8) . 2_665
C74 C73 Mg2 160.88(9) . 2_665
C82 C73 Mg2 70.49(8) . 2_665
C75 C74 C88 119.66(12) . .
C75 C74 C73 118.36(12) . .
C88 C74 C73 108.29(12) . .
C74 C75 C70 120.79(12) . .
C74 C75 C76 119.70(12) . .
C70 C75 C76 108.00(12) . .
C74 C75 Mg1 152.77(10) . .
C70 C75 Mg1 73.46(8) . .
C76 C75 Mg1 70.41(8) . .
C77 C76 C75 120.57(12) . .
C77 C76 C81 120.70(12) . .
C75 C76 C81 107.97(12) . .
C77 C76 Mg1 149.81(10) . .
C75 C76 Mg1 75.05(8) . .
C81 C76 Mg1 70.80(8) . .
C76 C77 C89 119.14(12) . .
C76 C77 C78 119.02(12) . .
C89 C77 C78 109.02(12) . .
C79 C78 C91 120.09(13) . .
C79 C78 C77 120.22(12) . .
C91 C78 C77 107.92(12) . .
C78 C79 C80 121.01(12) . .
C78 C79 C94 118.94(12) . .
C80 C79 C94 107.45(12) . .
C81 C80 C79 119.17(12) . .
C81 C80 C84 118.71(12) . 2_665
C79 C80 C84 109.18(12) . 2_665
C80 C81 C99 120.51(12) . 2_665
C80 C81 C76 119.86(12) . .
C99 C81 C76 107.90(11) 2_665 .
C80 C81 Mg1 148.78(10) . .
C99 C81 Mg1 74.64(8) 2_665 .
C76 C81 Mg1 73.84(8) . .
C83 C82 C73 120.06(13) . .
C83 C82 C87 119.82(12) . .
C73 C82 C87 108.24(12) . .
C83 C82 Mg2 69.80(8) . 2_665
C73 C82 Mg2 77.02(8) . 2_665
C87 C82 Mg2 160.20(9) . 2_665
C82 C83 C84 121.03(12) . .
C82 C83 C94 119.85(13) . 2_665
C84 C83 C94 108.19(12) . 2_665
C82 C83 Mg2 77.01(8) . 2_665
C84 C83 Mg2 154.21(9) . 2_665
C94 C83 Mg2 71.95(8) 2_665 2_665
C85 C84 C83 118.99(12) . .
C85 C84 C80 121.06(12) . 2_665
C83 C84 C80 107.24(12) . 2_665
C84 C85 C86 120.04(13) . .
C84 C85 C98 120.14(12) . .
C86 C85 C98 108.30(12) . .
C87 C86 C85 121.29(12) . .
C87 C86 C97 119.92(12) . 2_665
C85 C86 C97 107.13(12) . 2_665
C86 C87 C88 120.83(12) . .
C86 C87 C82 118.80(12) . .
C88 C87 C82 107.54(12) . .
C89 C88 C87 120.03(12) . .
C89 C88 C74 119.97(12) . .
C87 C88 C74 108.34(12) . .
C88 C89 C77 120.93(12) . .
C88 C89 C90 120.29(13) . .
C77 C89 C90 106.92(12) . .
C89 C90 C91 109.02(12) . .
C89 C90 C97 119.52(12) . 2_665
C91 C90 C97 119.30(12) . 2_665
C89 C90 Mg3 119.64(9) . .
C91 C90 Mg3 113.68(9) . .
C97 C90 Mg3 71.63(7) 2_665 .
C92 C91 C78 121.40(12) . .
C92 C91 C90 120.04(12) . .
C78 C91 C90 107.11(12) . .
C91 C92 C95 120.86(12) . 2_665
C91 C92 C93 118.54(12) . .
C95 C92 C93 107.70(12) 2_665 .
C94 C93 C92 120.16(12) . .
C94 C93 C72 119.93(13) . 2_665
C92 C93 C72 108.14(12) . 2_665
C94 C93 Mg2 69.94(8) . .
C92 C93 Mg2 159.18(9) . .
C72 C93 Mg2 77.49(8) 2_665 .
C93 C94 C79 120.84(12) . .
C93 C94 C83 120.17(12) . 2_665
C79 C94 C83 107.93(12) . 2_665
C93 C94 Mg2 76.51(8) . .
C79 C94 Mg2 154.10(9) . .
C83 C94 Mg2 73.33(8) 2_665 .
C96 C95 C92 120.07(12) . 2_665
C96 C95 C71 119.97(12) . .
C92 C95 C71 108.17(12) 2_665 .
C95 C96 C98 121.06(12) . 2_665
C95 C96 C97 120.11(12) . .
C98 C96 C97 107.02(12) 2_665 .
C96 C97 C86 108.87(12) . 2_665
C96 C97 C90 119.61(12) . 2_665
C86 C97 C90 119.42(12) 2_665 2_665
C96 C97 Mg3 113.86(9) . 2_665
C86 C97 Mg3 120.15(9) 2_665 2_665
C90 C97 Mg3 70.82(7) 2_665 2_665
C99 C98 C96 118.77(12) . 2_665
C99 C98 C85 119.29(12) . .
C96 C98 C85 108.67(12) 2_665 .
C98 C99 C70 120.81(12) . 2_665
C98 C99 C81 120.26(12) . 2_665
C70 C99 C81 108.13(11) 2_665 2_665
C98 C99 Mg1 150.54(10) . 2_665
C70 C99 Mg1 74.97(8) 2_665 2_665
C81 C99 Mg1 70.22(7) 2_665 2_665
C102 C101 C106 119.1(2) . .
C102 C101 H101 120.5 . .
C106 C101 H101 120.5 . .
C103 C102 C101 120.0(2) . .
C103 C102 H102 120.0 . .
C101 C102 H102 120.0 . .
C104 C103 C102 119.9(2) . .
C104 C103 H103 120.1 . .
C102 C103 H103 120.1 . .
C103 C104 C105 121.8(2) . .
C103 C104 H104 119.1 . .
C105 C104 H104 119.1 . .
C104 C105 C106 120.1(2) . .
C104 C105 H105 120.0 . .
C106 C105 H105 120.0 . .
C105 C106 C101 119.1(2) . .
C105 C106 H106 120.4 . .
C101 C106 H106 120.4 . .
C108 C107 C112 120.2(2) . .
C108 C107 H107 119.9 . .
C112 C107 H107 119.9 . .
C107 C108 C109 119.95(19) . .
C107 C108 H108 120.0 . .
C109 C108 H108 120.0 . .
C108 C109 C110 119.87(18) . .
C108 C109 H109 120.1 . .
C110 C109 H109 120.1 . .
C111 C110 C109 119.98(19) . .
C111 C110 H110 120.0 . .
C109 C110 H110 120.0 . .
C112 C111 C110 119.79(18) . .
C112 C111 H111 120.1 . .
C110 C111 H111 120.1 . .
C111 C112 C107 120.26(18) . .
C111 C112 H112 119.9 . .
C107 C112 H112 119.9 . .
C118 C113 C114 119.89(19) . .
C118 C113 H113 120.1 . .
C114 C113 H113 120.1 . .
C115 C114 C113 120.33(18) . .
C115 C114 H114 119.8 . .
C113 C114 H114 119.8 . .
C116 C115 C114 119.60(18) . .
C116 C115 H115 120.2 . .
C114 C115 H115 120.2 . .
C115 C116 C117 119.8(2) . .
C115 C116 H116 120.1 . .
C117 C116 H116 120.1 . .
C118 C117 C116 120.64(19) . .
C118 C117 H117 119.7 . .
C116 C117 H117 119.7 . .
C117 C118 C113 119.75(18) . .
C117 C118 H118 120.1 . .
C113 C118 H118 120.1 . .
C120 C119 C121 120.0(2) . 2_766
C120 C119 H119 120.0 . .
C121 C119 H119 120.0 2_766 .
C121 C120 C119 120.3(2) . .
C121 C120 H120 119.9 . .
C119 C120 H120 119.9 . .
C120 C121 C119 119.7(2) . 2_766
C120 C121 H121 120.1 . .
C119 C121 H121 120.1 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N5 2.0036(12) .
Mg1 N1 2.0095(12) .
Mg1 C81 2.3656(14) .
Mg1 C76 2.4059(14) .
Mg1 C99 2.4241(14) 2_665
Mg1 C75 2.4674(14) .
Mg1 C70 2.4799(14) .
Mg2 N28 2.0079(12) .
Mg2 N24 2.0167(13) .
Mg2 C94 2.4218(14) .
Mg2 C83 2.4401(14) 2_665
Mg2 C93 2.5071(14) .
Mg2 C82 2.5336(14) 2_665
Mg2 C72 2.6082(14) 2_665
Mg2 C73 2.6192(14) 2_665
Mg3 N47 1.9805(12) .
Mg3 N51 1.9867(12) .
Mg3 C90 2.2551(14) .
Mg3 C97 2.2660(14) 2_665
N1 C2 1.3293(18) .
N1 C6 1.4392(18) .
N5 C4 1.3326(18) .
N5 C16 1.4362(17) .
N24 C25 1.3277(18) .
N24 C29 1.4373(18) .
N28 C27 1.3374(17) .
N28 C39 1.4357(18) .
N47 C48 1.3331(18) .
N47 C52 1.4361(17) .
N51 C50 1.3320(18) .
N51 C62 1.4336(17) .
C2 C3 1.406(2) .
C2 C14 1.5104(19) .
C3 C4 1.4110(19) .
C3 H3 0.9500 .
C4 C15 1.5065(19) .
C6 C11 1.400(2) .
C6 C7 1.4049(19) .
C7 C8 1.392(2) .
C7 C12 1.503(2) .
C8 C9 1.381(2) .
C8 H8 0.9500 .
C9 C10 1.380(2) .
C9 H9 0.9500 .
C10 C11 1.392(2) .
C10 H10 0.9500 .
C11 C13 1.503(2) .
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 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.401(2) .
C16 C21 1.401(2) .
C17 C18 1.393(2) .
C17 C22 1.506(2) .
C18 C19 1.381(3) .
C18 H18 0.9500 .
C19 C20 1.379(3) .
C19 H19 0.9500 .
C20 C21 1.395(2) .
C20 H20 0.9500 .
C21 C23 1.504(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C25 C26 1.402(2) .
C25 C37 1.514(2) .
C26 C27 1.399(2) .
C26 H26 0.9500 .
C27 C38 1.511(2) .
C29 C30 1.399(2) .
C29 C34 1.403(2) .
C30 C31 1.393(2) .
C30 C35 1.502(2) .
C31 C32 1.378(3) .
C31 H31 0.9500 .
C32 C33 1.383(3) .
C32 H32 0.9500 .
C33 C34 1.389(2) .
C33 H33 0.9500 .
C34 C36 1.503(2) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C44 1.399(2) .
C39 C40 1.403(2) .
C40 C41 1.391(2) .
C40 C45 1.506(2) .
C41 C42 1.387(3) .
C41 H41 0.9500 .
C42 C43 1.387(2) .
C42 H42 0.9500 .
C43 C44 1.393(2) .
C43 H43 0.9500 .
C44 C46 1.505(2) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C48 C49 1.4055(19) .
C48 C60 1.5089(19) .
C49 C50 1.4049(19) .
C49 H49 0.9500 .
C50 C61 1.5081(18) .
C52 C53 1.398(2) .
C52 C57 1.399(2) .
C53 C54 1.393(2) .
C53 C58 1.504(2) .
C54 C55 1.376(3) .
C54 H54 0.9500 .
C55 C56 1.379(3) .
C55 H55 0.9500 .
C56 C57 1.396(2) .
C56 H56 0.9500 .
C57 C59 1.504(2) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C67 1.395(2) .
C62 C63 1.398(2) .
C63 C64 1.392(2) .
C63 C68 1.498(3) .
C64 C65 1.365(3) .
C64 H64 0.9500 .
C65 C66 1.380(3) .
C65 H65 0.9500 .
C66 C67 1.399(2) .
C66 H66 0.9500 .
C67 C69 1.498(3) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.4258(19) .
C70 C99 1.4465(19) 2_665
C70 C75 1.4476(19) .
C71 C72 1.435(2) .
C71 C95 1.438(2) .
C72 C73 1.431(2) .
C72 C93 1.444(2) 2_665
C72 Mg2 2.6081(14) 2_665
C73 C74 1.4377(19) .
C73 C82 1.444(2) .
C73 Mg2 2.6192(14) 2_665
C74 C75 1.4263(19) .
C74 C88 1.437(2) .
C75 C76 1.4481(18) .
C76 C77 1.421(2) .
C76 C81 1.4496(19) .
C77 C89 1.431(2) .
C77 C78 1.4424(19) .
C78 C79 1.419(2) .
C78 C91 1.437(2) .
C79 C80 1.435(2) .
C79 C94 1.435(2) .
C80 C81 1.4248(19) .
C80 C84 1.4366(19) 2_665
C81 C99 1.4469(19) 2_665
C82 C83 1.423(2) .
C82 C87 1.4443(19) .
C82 Mg2 2.5336(14) 2_665
C83 C84 1.435(2) .
C83 C94 1.4505(19) 2_665
C83 Mg2 2.4401(14) 2_665
C84 C85 1.4211(19) .
C84 C80 1.4366(19) 2_665
C85 C86 1.434(2) .
C85 C98 1.4411(19) .
C86 C87 1.417(2) .
C86 C97 1.4479(19) 2_665
C87 C88 1.437(2) .
C88 C89 1.4243(19) .
C89 C90 1.440(2) .
C90 C91 1.4473(19) .
C90 C97 1.4556(19) 2_665
C91 C92 1.415(2) .
C92 C95 1.437(2) 2_665
C92 C93 1.442(2) .
C93 C94 1.425(2) .
C93 C72 1.444(2) 2_665
C94 C83 1.450(2) 2_665
C95 C96 1.4248(19) .
C95 C92 1.437(2) 2_665
C96 C98 1.4351(19) 2_665
C96 C97 1.442(2) .
C97 C86 1.4479(19) 2_665
C97 C90 1.4556(19) 2_665
C97 Mg3 2.2660(14) 2_665
C98 C99 1.4197(19) .
C98 C96 1.4351(19) 2_665
C99 C70 1.4466(19) 2_665
C99 C81 1.4470(19) 2_665
C99 Mg1 2.4241(14) 2_665
C101 C102 1.391(4) .
C101 C106 1.403(4) .
C101 H101 0.9500 .
C102 C103 1.358(3) .
C102 H102 0.9500 .
C103 C104 1.354(3) .
C103 H103 0.9500 .
C104 C105 1.356(3) .
C104 H104 0.9500 .
C105 C106 1.366(4) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C108 1.374(3) .
C107 C112 1.380(3) .
C107 H107 0.9500 .
C108 C109 1.376(3) .
C108 H108 0.9500 .
C109 C110 1.387(3) .
C109 H109 0.9500 .
C110 C111 1.380(3) .
C110 H110 0.9500 .
C111 C112 1.372(3) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 C118 1.379(3) .
C113 C114 1.385(3) .
C113 H113 0.9500 .
C114 C115 1.382(3) .
C114 H114 0.9500 .
C115 C116 1.378(3) .
C115 H115 0.9500 .
C116 C117 1.386(3) .
C116 H116 0.9500 .
C117 C118 1.371(3) .
C117 H117 0.9500 .
C118 H118 0.9500 .
C119 C120 1.374(4) .
C119 C121 1.379(3) 2_766
C119 H119 0.9500 .
C120 C121 1.363(4) .
C120 H120 0.9500 .
C121 C119 1.379(3) 2_766
C121 H121 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 -178.02(12) . .
Mg1 N1 C2 C3 0.31(19) . .
C6 N1 C2 C14 0.71(19) . .
Mg1 N1 C2 C14 179.04(9) . .
N1 C2 C3 C4 10.0(2) . .
C14 C2 C3 C4 -168.74(14) . .
C16 N5 C4 C3 169.16(12) . .
Mg1 N5 C4 C3 -5.99(18) . .
C16 N5 C4 C15 -8.13(18) . .
Mg1 N5 C4 C15 176.73(9) . .
C2 C3 C4 N5 -6.7(2) . .
C2 C3 C4 C15 170.61(14) . .
C2 N1 C6 C11 -92.47(16) . .
Mg1 N1 C6 C11 89.14(14) . .
C2 N1 C6 C7 93.17(16) . .
Mg1 N1 C6 C7 -85.23(14) . .
C11 C6 C7 C8 0.6(2) . .
N1 C6 C7 C8 174.88(13) . .
C11 C6 C7 C12 -176.97(14) . .
N1 C6 C7 C12 -2.7(2) . .
C6 C7 C8 C9 0.4(2) . .
C12 C7 C8 C9 177.94(15) . .
C7 C8 C9 C10 -0.7(2) . .
C8 C9 C10 C11 0.0(2) . .
C9 C10 C11 C6 0.9(2) . .
C9 C10 C11 C13 -175.96(15) . .
C7 C6 C11 C10 -1.2(2) . .
N1 C6 C11 C10 -175.54(13) . .
C7 C6 C11 C13 175.66(13) . .
N1 C6 C11 C13 1.3(2) . .
C4 N5 C16 C17 -88.04(16) . .
Mg1 N5 C16 C17 87.20(14) . .
C4 N5 C16 C21 94.99(16) . .
Mg1 N5 C16 C21 -89.77(14) . .
C21 C16 C17 C18 -2.5(2) . .
N5 C16 C17 C18 -179.44(13) . .
C21 C16 C17 C22 176.63(14) . .
N5 C16 C17 C22 -0.3(2) . .
C16 C17 C18 C19 0.1(2) . .
C22 C17 C18 C19 -178.97(16) . .
C17 C18 C19 C20 1.5(3) . .
C18 C19 C20 C21 -0.8(3) . .
C19 C20 C21 C16 -1.5(2) . .
C19 C20 C21 C23 177.74(15) . .
C17 C16 C21 C20 3.1(2) . .
N5 C16 C21 C20 -179.99(13) . .
C17 C16 C21 C23 -176.10(14) . .
N5 C16 C21 C23 0.8(2) . .
C29 N24 C25 C26 176.68(14) . .
Mg2 N24 C25 C26 -1.2(2) . .
C29 N24 C25 C37 -2.5(2) . .
Mg2 N24 C25 C37 179.61(11) . .
N24 C25 C26 C27 -1.6(3) . .
C37 C25 C26 C27 177.62(16) . .
C39 N28 C27 C26 -179.30(14) . .
Mg2 N28 C27 C26 -1.2(2) . .
C39 N28 C27 C38 0.2(2) . .
Mg2 N28 C27 C38 178.26(10) . .
C25 C26 C27 N28 3.0(3) . .
C25 C26 C27 C38 -176.50(16) . .
C25 N24 C29 C30 91.26(16) . .
Mg2 N24 C29 C30 -90.78(13) . .
C25 N24 C29 C34 -91.91(16) . .
Mg2 N24 C29 C34 86.05(14) . .
C34 C29 C30 C31 0.9(2) . .
N24 C29 C30 C31 177.63(12) . .
C34 C29 C30 C35 -177.22(13) . .
N24 C29 C30 C35 -0.5(2) . .
C29 C30 C31 C32 -0.7(2) . .
C35 C30 C31 C32 177.36(15) . .
C30 C31 C32 C33 0.2(2) . .
C31 C32 C33 C34 0.2(2) . .
C32 C33 C34 C29 -0.1(2) . .
C32 C33 C34 C36 -178.28(14) . .
C30 C29 C34 C33 -0.5(2) . .
N24 C29 C34 C33 -177.24(13) . .
C30 C29 C34 C36 177.70(13) . .
N24 C29 C34 C36 0.9(2) . .
C27 N28 C39 C44 -92.55(16) . .
Mg2 N28 C39 C44 89.28(13) . .
C27 N28 C39 C40 90.88(16) . .
Mg2 N28 C39 C40 -87.28(14) . .
C44 C39 C40 C41 1.5(2) . .
N28 C39 C40 C41 177.99(12) . .
C44 C39 C40 C45 -176.70(13) . .
N28 C39 C40 C45 -0.20(19) . .
C39 C40 C41 C42 -1.7(2) . .
C45 C40 C41 C42 176.45(14) . .
C40 C41 C42 C43 1.0(2) . .
C41 C42 C43 C44 0.0(2) . .
C42 C43 C44 C39 -0.3(2) . .
C42 C43 C44 C46 -178.61(14) . .
C40 C39 C44 C43 -0.5(2) . .
N28 C39 C44 C43 -176.99(12) . .
C40 C39 C44 C46 177.84(13) . .
N28 C39 C44 C46 1.3(2) . .
C52 N47 C48 C49 179.92(13) . .
Mg3 N47 C48 C49 -0.4(2) . .
C52 N47 C48 C60 -1.0(2) . .
Mg3 N47 C48 C60 178.68(10) . .
N47 C48 C49 C50 3.8(3) . .
C60 C48 C49 C50 -175.35(15) . .
C62 N51 C50 C49 177.60(14) . .
Mg3 N51 C50 C49 -2.9(2) . .
C62 N51 C50 C61 -1.9(2) . .
Mg3 N51 C50 C61 177.65(11) . .
C48 C49 C50 N51 -1.8(3) . .
C48 C49 C50 C61 177.63(15) . .
C48 N47 C52 C53 -89.40(17) . .
Mg3 N47 C52 C53 90.94(14) . .
C48 N47 C52 C57 96.62(16) . .
Mg3 N47 C52 C57 -83.04(14) . .
C57 C52 C53 C54 -1.9(2) . .
N47 C52 C53 C54 -175.82(13) . .
C57 C52 C53 C58 176.07(14) . .
N47 C52 C53 C58 2.2(2) . .
C52 C53 C54 C55 0.6(2) . .
C58 C53 C54 C55 -177.40(15) . .
C53 C54 C55 C56 0.6(2) . .
C54 C55 C56 C57 -0.6(2) . .
C55 C56 C57 C52 -0.7(2) . .
C55 C56 C57 C59 176.96(15) . .
C53 C52 C57 C56 2.0(2) . .
N47 C52 C57 C56 175.88(13) . .
C53 C52 C57 C59 -175.66(14) . .
N47 C52 C57 C59 -1.8(2) . .
C50 N51 C62 C67 91.44(17) . .
Mg3 N51 C62 C67 -88.09(14) . .
C50 N51 C62 C63 -93.65(17) . .
Mg3 N51 C62 C63 86.83(14) . .
C67 C62 C63 C64 -0.6(2) . .
N51 C62 C63 C64 -175.49(14) . .
C67 C62 C63 C68 178.78(16) . .
N51 C62 C63 C68 3.9(2) . .
C62 C63 C64 C65 0.0(3) . .
C68 C63 C64 C65 -179.44(18) . .
C63 C64 C65 C66 0.0(3) . .
C64 C65 C66 C67 0.8(3) . .
C63 C62 C67 C66 1.3(2) . .
N51 C62 C67 C66 176.12(13) . .
C63 C62 C67 C69 -177.19(14) . .
N51 C62 C67 C69 -2.4(2) . .
C65 C66 C67 C62 -1.4(2) . .
C65 C66 C67 C69 177.11(16) . .
C99 C70 C71 C72 -137.16(13) 2_665 .
C75 C70 C71 C72 1.80(19) . .
Mg1 C70 C71 C72 115.6(2) . .
C99 C70 C71 C95 -1.37(19) 2_665 .
C75 C70 C71 C95 137.59(13) . .
Mg1 C70 C71 C95 -108.6(2) . .
C70 C71 C72 C73 -1.90(19) . .
C95 C71 C72 C73 -142.16(13) . .
C70 C71 C72 C93 141.34(12) . 2_665
C95 C71 C72 C93 1.07(14) . 2_665
C70 C71 C72 Mg2 -139.4(3) . 2_665
C95 C71 C72 Mg2 80.4(3) . 2_665
C71 C72 C73 C74 0.18(19) . .
C93 C72 C73 C74 -138.68(13) 2_665 .
Mg2 C72 C73 C74 166.26(12) 2_665 .
C71 C72 C73 C82 138.79(13) . .
C93 C72 C73 C82 -0.06(18) 2_665 .
Mg2 C72 C73 C82 -55.13(11) 2_665 .
C71 C72 C73 Mg2 -166.08(12) . 2_665
C93 C72 C73 Mg2 55.07(10) 2_665 2_665
C72 C73 C74 C75 1.65(19) . .
C82 C73 C74 C75 -141.48(12) . .
Mg2 C73 C74 C75 137.5(3) 2_665 .
C72 C73 C74 C88 142.06(12) . .
C82 C73 C74 C88 -1.06(14) . .
Mg2 C73 C74 C88 -82.0(3) 2_665 .
C88 C74 C75 C70 -137.62(13) . .
C73 C74 C75 C70 -1.74(19) . .
C88 C74 C75 C76 1.33(19) . .
C73 C74 C75 C76 137.20(13) . .
C88 C74 C75 Mg1 106.7(2) . .
C73 C74 C75 Mg1 -117.4(2) . .
C71 C70 C75 C74 0.02(19) . .
C99 C70 C75 C74 143.24(12) 2_665 .
Mg1 C70 C75 C74 -154.52(12) . .
C71 C70 C75 C76 -143.12(12) . .
C99 C70 C75 C76 0.10(15) 2_665 .
Mg1 C70 C75 C76 62.33(9) . .
C71 C70 C75 Mg1 154.54(12) . .
C99 C70 C75 Mg1 -62.23(9) 2_665 .
C74 C75 C76 C77 0.27(19) . .
C70 C75 C76 C77 143.88(13) . .
Mg1 C75 C76 C77 -151.80(13) . .
C74 C75 C76 C81 -144.32(12) . .
C70 C75 C76 C81 -0.70(15) . .
Mg1 C75 C76 C81 63.61(9) . .
C74 C75 C76 Mg1 152.07(12) . .
C70 C75 C76 Mg1 -64.32(9) . .
C75 C76 C77 C89 -1.39(19) . .
C81 C76 C77 C89 138.74(13) . .
Mg1 C76 C77 C89 -116.18(19) . .
C75 C76 C77 C78 -138.77(13) . .
C81 C76 C77 C78 1.36(19) . .
Mg1 C76 C77 C78 106.4(2) . .
C76 C77 C78 C79 -1.39(19) . .
C89 C77 C78 C79 -142.67(12) . .
C76 C77 C78 C91 141.57(12) . .
C89 C77 C78 C91 0.29(15) . .
C91 C78 C79 C80 -138.16(13) . .
C77 C78 C79 C80 0.36(19) . .
C91 C78 C79 C94 -1.09(18) . .
C77 C78 C79 C94 137.42(13) . .
C78 C79 C80 C81 0.72(19) . .
C94 C79 C80 C81 -140.61(12) . .
C78 C79 C80 C84 141.69(12) . 2_665
C94 C79 C80 C84 0.35(14) . 2_665
C79 C80 C81 C99 137.81(13) . 2_665
C84 C80 C81 C99 0.52(19) 2_665 2_665
C79 C80 C81 C76 -0.75(19) . .
C84 C80 C81 C76 -138.05(13) 2_665 .
C79 C80 C81 Mg1 -109.90(19) . .
C84 C80 C81 Mg1 112.80(18) 2_665 .
C77 C76 C81 C80 -0.30(19) . .
C75 C76 C81 C80 144.23(12) . .
Mg1 C76 C81 C80 -149.35(12) . .
C77 C76 C81 C99 -143.49(12) . 2_665
C75 C76 C81 C99 1.04(15) . 2_665
Mg1 C76 C81 C99 67.45(9) . 2_665
C77 C76 C81 Mg1 149.06(12) . .
C75 C76 C81 Mg1 -66.41(9) . .
C72 C73 C82 C83 -0.46(18) . .
C74 C73 C82 C83 142.95(12) . .
Mg2 C73 C82 C83 -57.12(11) 2_665 .
C72 C73 C82 C87 -143.18(12) . .
C74 C73 C82 C87 0.24(14) . .
Mg2 C73 C82 C87 160.16(10) 2_665 .
C72 C73 C82 Mg2 56.65(11) . 2_665
C74 C73 C82 Mg2 -159.93(10) . 2_665
C73 C82 C83 C84 -139.32(13) . .
C87 C82 C83 C84 -0.86(19) . .
Mg2 C82 C83 C84 159.99(13) 2_665 .
C73 C82 C83 C94 0.62(18) . 2_665
C87 C82 C83 C94 139.08(13) . 2_665
Mg2 C82 C83 C94 -60.07(10) 2_665 2_665
C73 C82 C83 Mg2 60.69(11) . 2_665
C87 C82 C83 Mg2 -160.85(12) . 2_665
C82 C83 C84 C85 1.62(19) . .
C94 C83 C84 C85 -142.39(12) 2_665 .
Mg2 C83 C84 C85 131.6(2) 2_665 .
C82 C83 C84 C80 143.76(12) . 2_665
C94 C83 C84 C80 -0.25(14) 2_665 2_665
Mg2 C83 C84 C80 -86.3(2) 2_665 2_665
C83 C84 C85 C86 -1.30(18) . .
C80 C84 C85 C86 -138.13(13) 2_665 .
C83 C84 C85 C98 137.74(13) . .
C80 C84 C85 C98 0.91(19) 2_665 .
C84 C85 C86 C87 0.23(19) . .
C98 C85 C86 C87 -143.10(12) . .
C84 C85 C86 C97 143.18(12) . 2_665
C98 C85 C86 C97 -0.16(15) . 2_665
C85 C86 C87 C88 137.32(13) . .
C97 C86 C87 C88 -1.05(19) 2_665 .
C85 C86 C87 C82 0.54(19) . .
C97 C86 C87 C82 -137.83(13) 2_665 .
C83 C82 C87 C86 -0.23(19) . .
C73 C82 C87 C86 142.60(12) . .
Mg2 C82 C87 C86 -114.9(3) 2_665 .
C83 C82 C87 C88 -142.15(12) . .
C73 C82 C87 C88 0.67(14) . .
Mg2 C82 C87 C88 103.2(3) 2_665 .
C86 C87 C88 C89 0.75(19) . .
C82 C87 C88 C89 141.74(12) . .
C86 C87 C88 C74 -142.33(12) . .
C82 C87 C88 C74 -1.33(14) . .
C75 C74 C88 C89 -1.80(19) . .
C73 C74 C88 C89 -141.61(12) . .
C75 C74 C88 C87 141.31(12) . .
C73 C74 C88 C87 1.49(14) . .
C87 C88 C89 C77 -138.16(13) . .
C74 C88 C89 C77 0.67(19) . .
C87 C88 C89 C90 -0.17(19) . .
C74 C88 C89 C90 138.67(13) . .
C76 C77 C89 C88 0.92(19) . .
C78 C77 C89 C88 142.14(13) . .
C76 C77 C89 C90 -141.92(12) . .
C78 C77 C89 C90 -0.70(14) . .
C88 C89 C90 C91 -142.28(12) . .
C77 C89 C90 C91 0.85(14) . .
C88 C89 C90 C97 -0.09(19) . 2_665
C77 C89 C90 C97 143.04(12) . 2_665
C88 C89 C90 Mg3 84.49(14) . .
C77 C89 C90 Mg3 -132.39(10) . .
C79 C78 C91 C92 -0.03(19) . .
C77 C78 C91 C92 -143.05(12) . .
C79 C78 C91 C90 143.25(12) . .
C77 C78 C91 C90 0.23(14) . .
C89 C90 C91 C92 143.21(12) . .
C97 C90 C91 C92 0.92(18) 2_665 .
Mg3 C90 C91 C92 -80.54(13) . .
C89 C90 C91 C78 -0.67(14) . .
C97 C90 C91 C78 -142.96(12) 2_665 .
Mg3 C90 C91 C78 135.58(9) . .
C78 C91 C92 C95 137.51(13) . 2_665
C90 C91 C92 C95 -1.19(19) . 2_665
C78 C91 C92 C93 0.78(18) . .
C90 C91 C92 C93 -137.92(13) . .
C91 C92 C93 C94 -0.39(18) . .
C95 C92 C93 C94 -142.25(12) 2_665 .
C91 C92 C93 C72 142.53(12) . 2_665
C95 C92 C93 C72 0.67(14) 2_665 2_665
C91 C92 C93 Mg2 -114.7(3) . .
C95 C92 C93 Mg2 103.4(3) 2_665 .
C92 C93 C94 C79 -0.74(18) . .
C72 C93 C94 C79 -139.35(13) 2_665 .
Mg2 C93 C94 C79 159.09(12) . .
C92 C93 C94 C83 138.89(13) . 2_665
C72 C93 C94 C83 0.28(18) 2_665 2_665
Mg2 C93 C94 C83 -61.28(10) . 2_665
C92 C93 C94 Mg2 -159.83(12) . .
C72 C93 C94 Mg2 61.55(11) 2_665 .
C78 C79 C94 C93 1.48(18) . .
C80 C79 C94 C93 143.75(12) . .
C78 C79 C94 C83 -142.46(12) . 2_665
C80 C79 C94 C83 -0.19(14) . 2_665
C78 C79 C94 Mg2 128.9(2) . .
C80 C79 C94 Mg2 -88.8(2) . .
C70 C71 C95 C96 1.69(19) . .
C72 C71 C95 C96 141.45(12) . .
C70 C71 C95 C92 -141.26(12) . 2_665
C72 C71 C95 C92 -1.50(14) . 2_665
C92 C95 C96 C98 138.18(13) 2_665 2_665
C71 C95 C96 C98 -0.4(2) . 2_665
C92 C95 C96 C97 0.08(19) 2_665 .
C71 C95 C96 C97 -138.50(13) . .
C95 C96 C97 C86 142.47(12) . 2_665
C98 C96 C97 C86 -0.78(14) 2_665 2_665
C95 C96 C97 C90 0.17(19) . 2_665
C98 C96 C97 C90 -143.08(12) 2_665 2_665
C95 C96 C97 Mg3 -80.51(13) . 2_665
C98 C96 C97 Mg3 136.24(9) 2_665 2_665
C84 C85 C98 C99 -2.11(19) . .
C86 C85 C98 C99 141.18(12) . .
C84 C85 C98 C96 -142.65(13) . 2_665
C86 C85 C98 C96 0.64(15) . 2_665
C96 C98 C99 C70 -1.50(19) 2_665 2_665
C85 C98 C99 C70 -138.12(13) . 2_665
C96 C98 C99 C81 138.61(13) 2_665 2_665
C85 C98 C99 C81 1.99(19) . 2_665
C96 C98 C99 Mg1 -117.72(19) 2_665 2_665
C85 C98 C99 Mg1 105.7(2) . 2_665
C106 C101 C102 C103 0.0(3) . .
C101 C102 C103 C104 0.5(3) . .
C102 C103 C104 C105 -0.7(3) . .
C103 C104 C105 C106 0.3(3) . .
C104 C105 C106 C101 0.2(3) . .
C102 C101 C106 C105 -0.4(3) . .
C112 C107 C108 C109 0.0(3) . .
C107 C108 C109 C110 0.1(3) . .
C108 C109 C110 C111 0.0(3) . .
C109 C110 C111 C112 -0.2(3) . .
C110 C111 C112 C107 0.3(3) . .
C108 C107 C112 C111 -0.2(3) . .
C118 C113 C114 C115 -0.2(3) . .
C113 C114 C115 C116 0.7(3) . .
C114 C115 C116 C117 -0.7(3) . .
C115 C116 C117 C118 0.4(3) . .
C116 C117 C118 C113 0.1(3) . .
C114 C113 C118 C117 -0.1(3) . .
C121 C119 C120 C121 0.4(3) 2_766 .
C119 C120 C121 C119 -0.4(3) . 2_766
