#------------------------------------------------------------------------------
#$Date: 2021-10-06 16:48:00 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/88/7128824.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_7128824
loop_
_publ_author_name
'Yuvaraj, K.'
'Jones, Cameron'
_publ_section_title
;
 Reductive coupling of CO with magnesium anthracene complexes: formation
 of magnesium enediolates.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9224
_journal_page_last               9227
_journal_paper_doi               10.1039/d1cc03890g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C94 H108 Mg4 O12.5'
_chemical_formula_weight         1535.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-07-17 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3094(2)
_cell_length_b                   14.5347(2)
_cell_length_c                   26.9566(3)
_cell_measurement_reflns_used    15238
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      69.00
_cell_measurement_theta_min      6.33
_cell_volume                     8222.03(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81366
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.000
_diffrn_reflns_theta_min         6.327
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_platon_squeeze_details
;
 After refinement of the main molecule, the residual electron density was 
 partially modelled as a mixture of disordered solvent (2.5 x THF, each
disordered over two sites in the ASU). However, the refinement of the disordered
solvent models was unsatisfactory and consequently the resdiual electron density 
was accounted for using PLATON/SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18.).
;
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         15238
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0566P)²+3.2026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12315
_reflns_number_total             15238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03890g2.cif
_cod_data_source_block           Cj1502
_cod_depositor_comments
'Adding full bibliography for 7128823--7128826.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C94 H108 Mg4 O12.50'
_cod_database_code               7128824
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.922
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.57629(3) 0.30085(4) 0.36095(2) 0.02764(13) Uani 1 1 d . . . . .
O1 O 0.64721(5) 0.21541(8) 0.35698(4) 0.0275(2) Uani 1 1 d . . . . .
C1 C 0.65844(8) 0.12704(12) 0.34355(6) 0.0278(4) Uani 1 1 d . . . . .
Mg2 Mg 0.71625(2) 0.25588(4) 0.41183(2) 0.02718(13) Uani 1 1 d . . . . .
O2 O 0.76529(5) 0.15580(9) 0.37811(4) 0.0301(3) Uani 1 1 d . . . . .
C2 C 0.59943(8) 0.07563(13) 0.31824(6) 0.0291(4) Uani 1 1 d . . . . .
H2 H 0.6128(8) 0.0144(13) 0.3081(7) 0.024(4) Uiso 1 1 d . . . . .
Mg3 Mg 0.76560(3) 0.50217(5) 0.44177(2) 0.03559(15) Uani 1 1 d . . . . .
O3 O 0.77382(5) 0.36980(9) 0.42185(4) 0.0329(3) Uani 1 1 d . . . . .
C3 C 0.56688(8) 0.12773(13) 0.27156(6) 0.0320(4) Uani 1 1 d . . . . .
Mg4 Mg 0.85405(3) 0.15172(5) 0.36826(2) 0.03803(16) Uani 1 1 d . . . . .
O4 O 0.63980(5) 0.33472(8) 0.42347(4) 0.0287(3) Uani 1 1 d . . . . .
C4 C 0.58800(10) 0.11848(14) 0.22586(7) 0.0387(4) Uani 1 1 d . . . . .
H4 H 0.621549 0.076621 0.223364 0.046 Uiso 1 1 calc R U . . .
O5 O 0.59517(5) 0.38766(9) 0.30283(4) 0.0325(3) Uani 1 1 d . . . . .
C5 C 0.56109(11) 0.16924(16) 0.18356(7) 0.0483(5) Uani 1 1 d . . . . .
H5 H 0.576536 0.162940 0.152736 0.058 Uiso 1 1 calc R U . . .
O6 O 0.50709(6) 0.37968(10) 0.38917(5) 0.0405(3) Uani 1 1 d . . . . .
C6 C 0.51153(11) 0.22889(16) 0.18725(8) 0.0488(5) Uani 1 1 d . . . . .
H6 H 0.492404 0.263351 0.158640 0.059 Uiso 1 1 calc R U . . .
O7 O 0.71558(6) 0.17270(9) 0.47323(4) 0.0326(3) Uani 1 1 d . . . . .
C7 C 0.48969(9) 0.23865(14) 0.23234(7) 0.0409(5) Uani 1 1 d . . . . .
H7 H 0.455165 0.279234 0.233971 0.049 Uiso 1 1 calc R U . . .
O8 O 0.84559(6) 0.20627(12) 0.29678(5) 0.0479(4) Uani 1 1 d . . . . .
C8 C 0.51721(8) 0.19008(13) 0.27594(7) 0.0336(4) Uani 1 1 d . . . . .
O9 O 0.85658(8) 0.55211(14) 0.46159(7) 0.0717(5) Uani 1 1 d . . . . .
C9 C 0.49766(8) 0.20486(13) 0.32422(7) 0.0329(4) Uani 1 1 d . . . . .
H9 H 0.4571(10) 0.2349(14) 0.3226(8) 0.039(5) Uiso 1 1 d . . . . .
O10 O 0.75124(8) 0.58880(10) 0.38224(5) 0.0510(4) Uani 1 1 d . . . . .
C10 C 0.50799(8) 0.12911(13) 0.35995(7) 0.0323(4) Uani 1 1 d . . . . .
C11 C 0.47227(9) 0.11939(14) 0.39920(7) 0.0389(4) Uani 1 1 d . . . . .
H11 H 0.442184 0.165493 0.403754 0.047 Uiso 1 1 calc R U . . .
C12 C 0.48018(10) 0.04448(15) 0.43095(8) 0.0448(5) Uani 1 1 d . . . . .
H12 H 0.455819 0.039813 0.457204 0.054 Uiso 1 1 calc R U . . .
C13 C 0.52326(10) -0.02395(15) 0.42495(8) 0.0432(5) Uani 1 1 d . . . . .
H13 H 0.527837 -0.076407 0.446306 0.052 Uiso 1 1 calc R U . . .
C14 C 0.55982(9) -0.01494(13) 0.38721(7) 0.0349(4) Uani 1 1 d . . . . .
H14 H 0.589290 -0.062046 0.382863 0.042 Uiso 1 1 calc R U . . .
C15 C 0.55421(8) 0.06129(13) 0.35577(6) 0.0308(4) Uani 1 1 d . . . . .
C16 C 0.71852(8) 0.09451(13) 0.35524(6) 0.0291(4) Uani 1 1 d . . . . .
C17 C 0.73744(9) -0.00546(14) 0.34769(7) 0.0333(4) Uani 1 1 d . . . . .
H17 H 0.6981(9) -0.0397(13) 0.3427(7) 0.028(5) Uiso 1 1 d . . . . .
C18 C 0.76695(9) -0.02016(14) 0.30065(7) 0.0388(4) Uani 1 1 d . . . . .
C19 C 0.72960(10) -0.04095(15) 0.25463(7) 0.0439(5) Uani 1 1 d . . . . .
H19 H 0.685331 -0.051740 0.253076 0.053 Uiso 1 1 calc R U . . .
C20 C 0.75529(11) -0.04646(18) 0.21056(8) 0.0537(6) Uani 1 1 d . . . . .
H20 H 0.728816 -0.059226 0.179174 0.064 Uiso 1 1 calc R U . . .
C21 C 0.81999(12) -0.03299(19) 0.21343(8) 0.0599(7) Uani 1 1 d . . . . .
H21 H 0.838099 -0.034963 0.183637 0.072 Uiso 1 1 calc R U . . .
C22 C 0.85844(11) -0.01670(19) 0.25922(8) 0.0588(7) Uani 1 1 d . . . . .
H22 H 0.903010 -0.009553 0.260497 0.071 Uiso 1 1 calc R U . . .
C23 C 0.83340(10) -0.01032(16) 0.30435(7) 0.0448(5) Uani 1 1 d . . . . .
C24 C 0.87265(10) 0.00410(17) 0.35346(8) 0.0467(5) Uani 1 1 d . . . . .
H24 H 0.9194(12) -0.0042(17) 0.3552(9) 0.058(7) Uiso 1 1 d . . . . .
C25 C 0.84776(9) -0.03451(15) 0.39599(7) 0.0418(5) Uani 1 1 d . . . . .
C26 C 0.88734(11) -0.06428(17) 0.44056(8) 0.0520(6) Uani 1 1 d . . . . .
H26 H 0.932102 -0.055756 0.444108 0.062 Uiso 1 1 calc R U . . .
C27 C 0.86287(12) -0.10526(17) 0.47896(8) 0.0551(6) Uani 1 1 d . . . . .
H27 H 0.890802 -0.124108 0.508598 0.066 Uiso 1 1 calc R U . . .
C28 C 0.79780(12) -0.11944(15) 0.47493(8) 0.0504(5) Uani 1 1 d . . . . .
H28 H 0.781054 -0.149744 0.501001 0.061 Uiso 1 1 calc R U . . .
C29 C 0.75760(10) -0.08842(14) 0.43199(7) 0.0412(4) Uani 1 1 d . . . . .
H29 H 0.712944 -0.097452 0.429023 0.049 Uiso 1 1 calc R U . . .
C30 C 0.78121(9) -0.04456(13) 0.39337(7) 0.0362(4) Uani 1 1 d . . . . .
C31 C 0.83653(8) 0.34739(14) 0.42103(7) 0.0345(4) Uani 1 1 d . . . . .
C32 C 0.87091(8) 0.30726(15) 0.46868(7) 0.0384(4) Uani 1 1 d . . . . .
C33 C 0.85385(10) 0.33430(18) 0.51450(7) 0.0483(5) Uani 1 1 d . . . . .
H33 H 0.822269 0.380462 0.514404 0.058 Uiso 1 1 calc R U . . .
C34 C 0.88182(11) 0.2955(2) 0.55975(8) 0.0630(7) Uani 1 1 d . . . . .
H34 H 0.871041 0.316465 0.590579 0.076 Uiso 1 1 calc R U . . .
C35 C 0.92540(12) 0.2262(2) 0.55942(9) 0.0698(8) Uani 1 1 d . . . . .
H35 H 0.943620 0.197269 0.590153 0.084 Uiso 1 1 calc R U . . .
C36 C 0.94317(10) 0.1979(2) 0.51479(9) 0.0585(6) Uani 1 1 d . . . . .
H36 H 0.973495 0.149817 0.515606 0.070 Uiso 1 1 calc R U . . .
C37 C 0.91756(9) 0.23849(16) 0.46826(8) 0.0433(5) Uani 1 1 d . . . . .
C38 C 0.93691(9) 0.20731(17) 0.42100(8) 0.0441(5) Uani 1 1 d . . . . .
H38 H 0.9638(11) 0.1589(16) 0.4271(8) 0.044(6) Uiso 1 1 d . . . . .
C39 C 0.96437(9) 0.27881(18) 0.39208(8) 0.0506(6) Uani 1 1 d . . . . .
C40 C 1.02634(11) 0.2711(2) 0.38109(10) 0.0658(7) Uani 1 1 d . . . . .
H40 H 1.052199 0.220749 0.394610 0.079 Uiso 1 1 calc R U . . .
C41 C 1.05066(12) 0.3340(3) 0.35145(12) 0.0810(9) Uani 1 1 d . . . . .
H41 H 1.092560 0.326210 0.344541 0.097 Uiso 1 1 calc R U . . .
C42 C 1.01487(13) 0.4078(3) 0.33183(11) 0.0787(9) Uani 1 1 d . . . . .
H42 H 1.031794 0.451664 0.311604 0.094 Uiso 1 1 calc R U . . .
C43 C 0.95319(11) 0.4178(2) 0.34192(9) 0.0624(7) Uani 1 1 d . . . . .
H43 H 0.927955 0.468426 0.327951 0.075 Uiso 1 1 calc R U . . .
C44 C 0.92791(9) 0.35474(17) 0.37213(8) 0.0486(5) Uani 1 1 d . . . . .
C45 C 0.86159(9) 0.36631(16) 0.37962(8) 0.0415(5) Uani 1 1 d . . . . .
H45 H 0.8339(10) 0.3974(15) 0.3518(8) 0.041(6) Uiso 1 1 d . . . . .
C46 C 0.64726(8) 0.41384(13) 0.44993(6) 0.0291(4) Uani 1 1 d . . . . .
C47 C 0.66887(8) 0.40299(14) 0.50531(6) 0.0328(4) Uani 1 1 d . . . . .
C48 C 0.65036(10) 0.32510(15) 0.52931(7) 0.0401(4) Uani 1 1 d . . . . .
H48 H 0.621649 0.282548 0.510670 0.048 Uiso 1 1 calc R U . . .
C49 C 0.67317(11) 0.30867(17) 0.57996(7) 0.0502(5) Uani 1 1 d . . . . .
H49 H 0.659285 0.256253 0.596119 0.060 Uiso 1 1 calc R U . . .
C50 C 0.71630(11) 0.36937(17) 0.60663(7) 0.0511(6) Uani 1 1 d . . . . .
H50 H 0.733402 0.357492 0.640979 0.061 Uiso 1 1 calc R U . . .
C51 C 0.73448(10) 0.44681(17) 0.58361(7) 0.0453(5) Uani 1 1 d . . . . .
H51 H 0.764310 0.487505 0.602583 0.054 Uiso 1 1 calc R U . . .
C52 C 0.71055(9) 0.46807(15) 0.53296(7) 0.0368(4) Uani 1 1 d . . . . .
C53 C 0.73072(9) 0.55194(15) 0.50936(7) 0.0401(5) Uani 1 1 d . . . . .
H53 H 0.7612(9) 0.5841(14) 0.5349(8) 0.037(5) Uiso 1 1 d . . . . .
C54 C 0.67745(9) 0.61523(14) 0.48948(7) 0.0371(4) Uani 1 1 d . . . . .
C55 C 0.67297(11) 0.70462(15) 0.50789(7) 0.0459(5) Uani 1 1 d . . . . .
H55 H 0.704070 0.725313 0.535219 0.055 Uiso 1 1 calc R U . . .
C56 C 0.62451(13) 0.76346(16) 0.48735(8) 0.0559(6) Uani 1 1 d . . . . .
H56 H 0.622890 0.823960 0.500403 0.067 Uiso 1 1 calc R U . . .
C57 C 0.57818(13) 0.73469(16) 0.44775(8) 0.0548(6) Uani 1 1 d . . . . .
H57 H 0.544368 0.774645 0.433891 0.066 Uiso 1 1 calc R U . . .
C58 C 0.58201(10) 0.64683(15) 0.42877(7) 0.0438(5) Uani 1 1 d . . . . .
H58 H 0.550801 0.627231 0.401245 0.053 Uiso 1 1 calc R U . . .
C59 C 0.63053(9) 0.58634(13) 0.44902(7) 0.0350(4) Uani 1 1 d . . . . .
C60 C 0.63383(8) 0.49510(13) 0.42625(6) 0.0332(4) Uani 1 1 d . . . . .
H60 H 0.625489 0.493017 0.390485 0.040 Uiso 1 1 calc R U . . .
C61 C 0.64215(9) 0.35419(14) 0.27345(7) 0.0354(4) Uani 1 1 d . . . . .
H61A H 0.629939 0.292653 0.259212 0.042 Uiso 1 1 calc R U . . .
H61B H 0.684817 0.349884 0.294801 0.042 Uiso 1 1 calc R U . . .
C62 C 0.64245(10) 0.42361(16) 0.23195(8) 0.0474(5) Uani 1 1 d . . . . .
H62A H 0.674373 0.472420 0.242544 0.057 Uiso 1 1 calc R U . . .
H62B H 0.652077 0.393703 0.201136 0.057 Uiso 1 1 calc R U . . .
C63 C 0.57614(11) 0.46249(19) 0.22300(9) 0.0554(6) Uani 1 1 d . . . . .
H63A H 0.547995 0.426736 0.196836 0.066 Uiso 1 1 calc R U . . .
H63B H 0.576382 0.527485 0.212041 0.066 Uiso 1 1 calc R U . . .
C64 C 0.55389(9) 0.45506(15) 0.27308(7) 0.0403(4) Uani 1 1 d . . . . .
H64A H 0.557264 0.515415 0.290358 0.048 Uiso 1 1 calc R U . . .
H64B H 0.508924 0.434565 0.268156 0.048 Uiso 1 1 calc R U . . .
C65 C 0.45562(10) 0.43096(16) 0.35931(8) 0.0474(5) Uani 1 1 d . . . . .
H65A H 0.434988 0.394008 0.330134 0.057 Uiso 1 1 calc R U . . .
H65B H 0.471828 0.488713 0.346718 0.057 Uiso 1 1 calc R U . . .
C66 C 0.40891(11) 0.4516(2) 0.39407(10) 0.0635(7) Uani 1 1 d . . . . .
H66A H 0.387317 0.511323 0.385682 0.076 Uiso 1 1 calc R U . . .
H66B H 0.376404 0.402531 0.392537 0.076 Uiso 1 1 calc R U . . .
C67 C 0.45041(12) 0.4546(2) 0.44413(10) 0.0630(7) Uani 1 1 d . . . . .
H67A H 0.425591 0.444646 0.471490 0.076 Uiso 1 1 calc R U . . .
H67B H 0.473234 0.514086 0.449641 0.076 Uiso 1 1 calc R U . . .
C68 C 0.49615(10) 0.37599(17) 0.44102(8) 0.0472(5) Uani 1 1 d . . . . .
H68A H 0.536423 0.384843 0.465081 0.057 Uiso 1 1 calc R U . . .
H68B H 0.477022 0.316423 0.448160 0.057 Uiso 1 1 calc R U . . .
C69 C 0.66273(9) 0.10950(14) 0.47252(7) 0.0391(4) Uani 1 1 d . . . . .
H69A H 0.661605 0.063701 0.445199 0.047 Uiso 1 1 calc R U . . .
H69B H 0.621713 0.143137 0.467439 0.047 Uiso 1 1 calc R U . . .
C70 C 0.67492(12) 0.06276(17) 0.52377(8) 0.0539(6) Uani 1 1 d . . . . .
H70A H 0.666499 -0.004129 0.520365 0.065 Uiso 1 1 calc R U . . .
H70B H 0.647490 0.089352 0.546213 0.065 Uiso 1 1 calc R U . . .
C71 C 0.74532(11) 0.08106(17) 0.54446(7) 0.0497(5) Uani 1 1 d . . . . .
H71A H 0.750112 0.123144 0.573756 0.060 Uiso 1 1 calc R U . . .
H71B H 0.768137 0.022968 0.554819 0.060 Uiso 1 1 calc R U . . .
C72 C 0.77039(9) 0.12510(15) 0.50080(7) 0.0411(5) Uani 1 1 d . . . . .
H72A H 0.805353 0.168717 0.513026 0.049 Uiso 1 1 calc R U . . .
H72B H 0.786147 0.077892 0.479504 0.049 Uiso 1 1 calc R U . . .
C73 C 0.8963(9) 0.2133(14) 0.2684(4) 0.0631(18) Uani 0.713(14) 1 d . . P A 1
H73A H 0.921705 0.156007 0.270838 0.076 Uiso 0.713(14) 1 calc R U P A 1
H73B H 0.924774 0.265569 0.280304 0.076 Uiso 0.713(14) 1 calc R U P A 1
C74 C 0.8608(2) 0.2297(7) 0.21338(16) 0.076(2) Uani 0.713(14) 1 d . . P A 1
H74A H 0.849052 0.171186 0.195308 0.091 Uiso 0.713(14) 1 calc R U P A 1
H74B H 0.885990 0.268242 0.193750 0.091 Uiso 0.713(14) 1 calc R U P A 1
C75 C 0.7962(4) 0.2863(8) 0.2271(4) 0.077(3) Uani 0.713(14) 1 d . . P A 1
H75A H 0.806628 0.347058 0.242975 0.092 Uiso 0.713(14) 1 calc R U P A 1
H75B H 0.761042 0.291774 0.197957 0.092 Uiso 0.713(14) 1 calc R U P A 1
C76 C 0.7852(9) 0.2149(12) 0.2630(7) 0.0483(17) Uani 0.713(14) 1 d . . P A 1
H76A H 0.751128 0.233499 0.281623 0.058 Uiso 0.713(14) 1 calc R U P A 1
H76B H 0.773086 0.155961 0.245511 0.058 Uiso 0.713(14) 1 calc R U P A 1
C77 C 0.8894(3) 0.5561(4) 0.5205(2) 0.0524(15) Uani 0.443(4) 1 d . . P B 2
H77A H 0.884216 0.618083 0.534420 0.063 Uiso 0.443(4) 1 calc R U P B 2
H77B H 0.869232 0.510578 0.540110 0.063 Uiso 0.443(4) 1 calc R U P B 2
C78 C 0.9541(3) 0.5357(5) 0.5230(2) 0.0661(17) Uani 0.443(4) 1 d . . P B 2
H78A H 0.963017 0.470833 0.533086 0.079 Uiso 0.443(4) 1 calc R U P B 2
H78B H 0.980897 0.576259 0.547532 0.079 Uiso 0.443(4) 1 calc R U P B 2
C79 C 0.9671(3) 0.5526(6) 0.4698(3) 0.081(2) Uani 0.443(4) 1 d . . P B 2
H79A H 0.997553 0.603927 0.469488 0.098 Uiso 0.443(4) 1 calc R U P B 2
H79B H 0.984772 0.496765 0.456314 0.098 Uiso 0.443(4) 1 calc R U P B 2
C80 C 0.9089(3) 0.5744(8) 0.4418(3) 0.077(3) Uani 0.443(4) 1 d . . P B 2
H80A H 0.908078 0.641518 0.435615 0.092 Uiso 0.443(4) 1 calc R U P B 2
H80B H 0.905510 0.543573 0.408718 0.092 Uiso 0.443(4) 1 calc R U P B 2
C81 C 0.75043(14) 0.68925(16) 0.38821(8) 0.0606(7) Uani 1 1 d . . . . .
H81A H 0.793828 0.714832 0.390050 0.073 Uiso 1 1 calc R U . . .
H81B H 0.734512 0.706016 0.419397 0.073 Uiso 1 1 calc R U . . .
C82 C 0.70641(16) 0.72601(19) 0.34248(11) 0.0741(8) Uani 1 1 d . . . . .
H82A H 0.675709 0.770480 0.352496 0.089 Uiso 1 1 calc R U . . .
H82B H 0.730967 0.756912 0.319291 0.089 Uiso 1 1 calc R U . . .
C83 C 0.67230(14) 0.64263(17) 0.31786(9) 0.0634(7) Uani 1 1 d . . . . .
H83A H 0.632602 0.630666 0.331166 0.076 Uiso 1 1 calc R U . . .
H83B H 0.661719 0.650490 0.280868 0.076 Uiso 1 1 calc R U . . .
C84 C 0.71927(12) 0.56652(16) 0.33150(7) 0.0518(6) Uani 1 1 d . . . . .
H84A H 0.697358 0.506359 0.330836 0.062 Uiso 1 1 calc R U . . .
H84B H 0.750070 0.564379 0.307937 0.062 Uiso 1 1 calc R U . . .
C73' C 0.892(2) 0.222(4) 0.2600(14) 0.0631(18) Uani 0.287(14) 1 d . . P A 2
H73C H 0.934015 0.244382 0.278441 0.076 Uiso 0.287(14) 1 calc R U P A 2
H73D H 0.899345 0.164792 0.242207 0.076 Uiso 0.287(14) 1 calc R U P A 2
C74' C 0.8621(6) 0.2948(16) 0.2229(6) 0.074(5) Uani 0.287(14) 1 d . . P A 2
H74C H 0.870362 0.357648 0.236656 0.089 Uiso 0.287(14) 1 calc R U P A 2
H74D H 0.877625 0.290029 0.190453 0.089 Uiso 0.287(14) 1 calc R U P A 2
C75' C 0.8007(13) 0.2729(13) 0.2179(9) 0.068(7) Uani 0.287(14) 1 d . . P A 2
H75C H 0.789762 0.229813 0.189221 0.082 Uiso 0.287(14) 1 calc R U P A 2
H75D H 0.774827 0.329218 0.209815 0.082 Uiso 0.287(14) 1 calc R U P A 2
C76' C 0.782(2) 0.226(3) 0.2679(19) 0.0483(17) Uani 0.287(14) 1 d . . P A 2
H76C H 0.758298 0.268909 0.286115 0.058 Uiso 0.287(14) 1 calc R U P A 2
H76D H 0.757180 0.168941 0.259766 0.058 Uiso 0.287(14) 1 calc R U P A 2
C77' C 0.8787(3) 0.6104(6) 0.5005(3) 0.094(2) Uani 0.557(4) 1 d . U P B 1
H77C H 0.890275 0.574960 0.532150 0.112 Uiso 0.557(4) 1 calc R U P B 1
H77D H 0.845043 0.655060 0.505002 0.112 Uiso 0.557(4) 1 calc R U P B 1
C78' C 0.9346(2) 0.6593(4) 0.4894(2) 0.088(2) Uani 0.557(4) 1 d . . P B 1
H78C H 0.973963 0.624949 0.502904 0.106 Uiso 0.557(4) 1 calc R U P B 1
H78D H 0.937388 0.721303 0.504883 0.106 Uiso 0.557(4) 1 calc R U P B 1
C79' C 0.9265(3) 0.6665(4) 0.4342(2) 0.0871(19) Uani 0.557(4) 1 d . U P B 1
H79C H 0.968199 0.670813 0.422942 0.104 Uiso 0.557(4) 1 calc R U P B 1
H79D H 0.900218 0.720502 0.421645 0.104 Uiso 0.557(4) 1 calc R U P B 1
C80' C 0.8937(3) 0.5797(4) 0.4174(2) 0.0552(14) Uani 0.557(4) 1 d . . P B 1
H80C H 0.924766 0.531464 0.412359 0.066 Uiso 0.557(4) 1 calc R U P B 1
H80D H 0.863585 0.588827 0.385389 0.066 Uiso 0.557(4) 1 calc R U P B 1
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O4 77.95(5) . . ?
O1 Mg1 O5 95.14(5) . . ?
O4 Mg1 O5 106.65(5) . . ?
O1 Mg1 O6 161.94(6) . . ?
O4 Mg1 O6 88.62(5) . . ?
O5 Mg1 O6 100.30(6) . . ?
O1 Mg1 C9 95.95(6) . . ?
O4 Mg1 C9 147.76(7) . . ?
O5 Mg1 C9 105.42(6) . . ?
O6 Mg1 C9 88.97(6) . . ?
O1 Mg1 Mg2 37.93(4) . . ?
O4 Mg1 Mg2 40.48(4) . . ?
O5 Mg1 Mg2 99.24(4) . . ?
O6 Mg1 Mg2 128.91(4) . . ?
C9 Mg1 Mg2 129.63(5) . . ?
C1 O1 Mg1 140.97(10) . . ?
C1 O1 Mg2 109.54(10) . . ?
Mg1 O1 Mg2 104.39(6) . . ?
C16 C1 O1 118.04(15) . . ?
C16 C1 C2 127.61(16) . . ?
O1 C1 C2 114.32(14) . . ?
C16 C1 Mg2 77.69(10) . . ?
O1 C1 Mg2 42.65(7) . . ?
C2 C1 Mg2 150.65(11) . . ?
O1 Mg2 O3 133.35(6) . . ?
O1 Mg2 O7 108.55(5) . . ?
O3 Mg2 O7 117.22(5) . . ?
O1 Mg2 O4 76.99(5) . . ?
O3 Mg2 O4 90.10(5) . . ?
O7 Mg2 O4 95.07(5) . . ?
O1 Mg2 O2 80.31(5) . . ?
O3 Mg2 O2 106.65(5) . . ?
O7 Mg2 O2 90.85(5) . . ?
O4 Mg2 O2 157.27(5) . . ?
O1 Mg2 C1 27.81(5) . . ?
O3 Mg2 C1 145.37(5) . . ?
O7 Mg2 C1 94.20(5) . . ?
O4 Mg2 C1 101.88(5) . . ?
O2 Mg2 C1 55.71(5) . . ?
O1 Mg2 C16 55.07(5) . . ?
O3 Mg2 C16 132.91(5) . . ?
O7 Mg2 C16 87.09(5) . . ?
O4 Mg2 C16 129.60(5) . . ?
O2 Mg2 C16 28.75(5) . . ?
C1 Mg2 C16 28.06(5) . . ?
O1 Mg2 C31 137.69(5) . . ?
O3 Mg2 C31 26.66(5) . . ?
O7 Mg2 C31 109.62(5) . . ?
O4 Mg2 C31 116.66(6) . . ?
O2 Mg2 C31 81.55(5) . . ?
C1 Mg2 C31 131.49(5) . . ?
C16 Mg2 C31 109.65(5) . . ?
O1 Mg2 Mg1 37.67(4) . . ?
O3 Mg2 Mg1 113.09(4) . . ?
O7 Mg2 Mg1 109.70(4) . . ?
O4 Mg2 Mg1 39.77(3) . . ?
O2 Mg2 Mg1 117.76(4) . . ?
C1 Mg2 Mg1 64.44(4) . . ?
C16 Mg2 Mg1 92.39(4) . . ?
C31 Mg2 Mg1 135.47(5) . . ?
O1 Mg2 Mg4 99.78(4) . . ?
O3 Mg2 Mg4 83.20(4) . . ?
O7 Mg2 Mg4 97.65(4) . . ?
O4 Mg2 Mg4 167.25(4) . . ?
O2 Mg2 Mg4 23.91(3) . . ?
C1 Mg2 Mg4 78.24(4) . . ?
C16 Mg2 Mg4 52.46(4) . . ?
C31 Mg2 Mg4 57.67(4) . . ?
Mg1 Mg2 Mg4 134.46(2) . . ?
C16 O2 Mg4 123.57(10) . . ?
C16 O2 Mg2 105.28(9) . . ?
Mg4 O2 Mg2 130.45(7) . . ?
C1 C2 C3 110.37(15) . . ?
C1 C2 C15 109.75(13) . . ?
C3 C2 C15 111.39(14) . . ?
C1 C2 H2 108.1(10) . . ?
C3 C2 H2 109.3(10) . . ?
C15 C2 H2 107.8(10) . . ?
O3 Mg3 O10 113.07(6) . . ?
O3 Mg3 O9 106.58(7) . . ?
O10 Mg3 O9 89.55(8) . . ?
O3 Mg3 C53 126.24(7) . . ?
O10 Mg3 C53 115.17(8) . . ?
O9 Mg3 C53 96.18(7) . . ?
O3 Mg3 C60 93.28(6) . . ?
O10 Mg3 C60 83.89(6) . . ?
O9 Mg3 C60 160.08(7) . . ?
C53 Mg3 C60 70.03(6) . . ?
O3 Mg3 C31 27.16(5) . . ?
O10 Mg3 C31 110.61(6) . . ?
O9 Mg3 C31 79.58(7) . . ?
C53 Mg3 C31 133.99(7) . . ?
C60 Mg3 C31 120.33(6) . . ?
C31 O3 Mg3 111.06(11) . . ?
C31 O3 Mg2 111.49(11) . . ?
Mg3 O3 Mg2 136.80(6) . . ?
C4 C3 C8 119.91(17) . . ?
C4 C3 C2 120.77(17) . . ?
C8 C3 C2 119.22(15) . . ?
O2 Mg4 O8 100.70(6) . . ?
O2 Mg4 C38 125.65(7) . . ?
O8 Mg4 C38 112.92(8) . . ?
O2 Mg4 C24 105.04(7) . . ?
O8 Mg4 C24 101.07(7) . . ?
C38 Mg4 C24 108.59(9) . . ?
O2 Mg4 C25 84.34(6) . . ?
O8 Mg4 C25 128.08(7) . . ?
C38 Mg4 C25 104.43(8) . . ?
C24 Mg4 C25 30.84(7) . . ?
O2 Mg4 Mg2 25.64(4) . . ?
O8 Mg4 Mg2 101.26(4) . . ?
C38 Mg4 Mg2 103.68(6) . . ?
C24 Mg4 Mg2 129.08(6) . . ?
C25 Mg4 Mg2 103.51(4) . . ?
C46 O4 Mg1 130.28(11) . . ?
C46 O4 Mg2 122.11(10) . . ?
Mg1 O4 Mg2 99.75(5) . . ?
C3 C4 C5 121.53(19) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C64 O5 C61 109.23(13) . . ?
C64 O5 Mg1 129.52(11) . . ?
C61 O5 Mg1 116.16(10) . . ?
C6 C5 C4 118.91(19) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C65 O6 C68 108.65(14) . . ?
C65 O6 Mg1 126.01(11) . . ?
C68 O6 Mg1 124.32(12) . . ?
C7 C6 C5 120.36(19) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C72 O7 C69 105.04(14) . . ?
C72 O7 Mg2 125.31(11) . . ?
C69 O7 Mg2 118.47(10) . . ?
C6 C7 C8 121.83(19) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C73 O8 C76 109.2(9) . . ?
C76' O8 C73' 106(2) . . ?
C73 O8 Mg4 125.1(5) . . ?
C76 O8 Mg4 123.0(8) . . ?
C76' O8 Mg4 120(2) . . ?
C73' O8 Mg4 134.3(15) . . ?
C7 C8 C3 117.42(17) . . ?
C7 C8 C9 122.13(18) . . ?
C3 C8 C9 120.40(16) . . ?
C77' O9 C80' 105.6(4) . . ?
C80 O9 C77 97.6(4) . . ?
C80 O9 Mg3 141.9(4) . . ?
C77' O9 Mg3 127.1(3) . . ?
C80' O9 Mg3 117.6(3) . . ?
C77 O9 Mg3 119.6(2) . . ?
C8 C9 C10 116.64(16) . . ?
C8 C9 Mg1 100.20(12) . . ?
C10 C9 Mg1 99.27(11) . . ?
C8 C9 H9 115.0(12) . . ?
C10 C9 H9 113.9(12) . . ?
Mg1 C9 H9 109.3(12) . . ?
C84 O10 C81 108.16(17) . . ?
C84 O10 Mg3 126.13(13) . . ?
C81 O10 Mg3 122.36(12) . . ?
C15 C10 C11 117.64(17) . . ?
C15 C10 C9 120.21(16) . . ?
C11 C10 C9 122.15(17) . . ?
C12 C11 C10 121.37(18) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 120.55(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.06(19) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 121.48(18) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C10 119.74(16) . . ?
C14 C15 C2 121.07(16) . . ?
C10 C15 C2 119.13(16) . . ?
C1 C16 O2 117.03(16) . . ?
C1 C16 C17 124.23(16) . . ?
O2 C16 C17 118.65(14) . . ?
C1 C16 Mg2 74.24(10) . . ?
O2 C16 Mg2 45.97(7) . . ?
C17 C16 Mg2 153.68(11) . . ?
C30 C17 C18 109.73(15) . . ?
C30 C17 C16 112.71(15) . . ?
C18 C17 C16 113.55(16) . . ?
C30 C17 H17 108.4(11) . . ?
C18 C17 H17 106.6(11) . . ?
C16 C17 H17 105.4(11) . . ?
C19 C18 C23 119.94(17) . . ?
C19 C18 C17 121.28(18) . . ?
C23 C18 C17 118.77(17) . . ?
C18 C19 C20 121.7(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.8(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C22 117.22(19) . . ?
C18 C23 C24 119.42(17) . . ?
C22 C23 C24 123.35(19) . . ?
C23 C24 C25 115.52(19) . . ?
C23 C24 Mg4 102.11(14) . . ?
C25 C24 Mg4 97.44(13) . . ?
C23 C24 H24 116.0(14) . . ?
C25 C24 H24 114.5(14) . . ?
Mg4 C24 H24 108.4(14) . . ?
C26 C25 C30 117.16(19) . . ?
C26 C25 C24 122.88(19) . . ?
C30 C25 C24 119.96(17) . . ?
C26 C25 Mg4 118.14(16) . . ?
C30 C25 Mg4 100.34(13) . . ?
C24 C25 Mg4 51.72(12) . . ?
C27 C26 C25 121.7(2) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 118.7(2) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 121.5(2) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C25 120.06(18) . . ?
C29 C30 C17 121.88(18) . . ?
C25 C30 C17 118.06(17) . . ?
C45 C31 O3 119.33(17) . . ?
C45 C31 C32 126.21(17) . . ?
O3 C31 C32 114.40(15) . . ?
C45 C31 Mg3 107.75(14) . . ?
O3 C31 Mg3 41.78(8) . . ?
C32 C31 Mg3 110.07(12) . . ?
C45 C31 Mg2 120.10(13) . . ?
O3 C31 Mg2 41.85(8) . . ?
C32 C31 Mg2 101.10(11) . . ?
Mg3 C31 Mg2 83.40(5) . . ?
C33 C32 C37 119.75(19) . . ?
C33 C32 C31 119.19(19) . . ?
C37 C32 C31 120.95(17) . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C35 C34 C33 118.9(2) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 120.8(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 121.9(2) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 117.0(2) . . ?
C36 C37 C38 121.1(2) . . ?
C32 C37 C38 121.81(18) . . ?
C37 C38 C39 115.7(2) . . ?
C37 C38 Mg4 110.74(13) . . ?
C39 C38 Mg4 105.18(14) . . ?
C37 C38 H38 110.3(14) . . ?
C39 C38 H38 110.2(14) . . ?
Mg4 C38 H38 104.0(14) . . ?
C44 C39 C40 117.4(2) . . ?
C44 C39 C38 120.76(18) . . ?
C40 C39 C38 121.8(2) . . ?
C41 C40 C39 122.2(3) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 119.1(2) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C39 119.8(2) . . ?
C43 C44 C45 118.9(2) . . ?
C39 C44 C45 121.24(19) . . ?
C31 C45 C44 128.24(19) . . ?
C31 C45 H45 117.1(12) . . ?
C44 C45 H45 114.4(12) . . ?
O4 C46 C60 120.03(15) . . ?
O4 C46 C47 115.26(16) . . ?
C60 C46 C47 124.68(16) . . ?
C48 C47 C52 119.98(17) . . ?
C48 C47 C46 119.14(17) . . ?
C52 C47 C46 120.79(17) . . ?
C49 C48 C47 121.1(2) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 119.3(2) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C51 C50 C49 120.16(19) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 122.4(2) . . ?
C50 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C51 C52 C47 116.90(19) . . ?
C51 C52 C53 121.14(18) . . ?
C47 C52 C53 121.89(16) . . ?
C52 C53 C54 113.93(16) . . ?
C52 C53 Mg3 104.53(13) . . ?
C54 C53 Mg3 104.54(12) . . ?
C52 C53 H53 107.4(12) . . ?
C54 C53 H53 109.2(12) . . ?
Mg3 C53 H53 117.3(12) . . ?
C55 C54 C59 117.91(19) . . ?
C55 C54 C53 122.77(18) . . ?
C59 C54 C53 119.27(17) . . ?
C56 C55 C54 121.67(19) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C55 C56 C57 120.3(2) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 118.9(2) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C57 C58 C59 121.65(19) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C58 C59 C54 119.54(18) . . ?
C58 C59 C60 119.48(17) . . ?
C54 C59 C60 120.91(18) . . ?
C46 C60 C59 127.91(16) . . ?
C46 C60 Mg3 80.49(11) . . ?
C59 C60 Mg3 91.39(11) . . ?
C46 C60 H60 116.0 . . ?
C59 C60 H60 116.0 . . ?
Mg3 C60 H60 99.2 . . ?
O5 C61 C62 105.70(15) . . ?
O5 C61 H61A 110.6 . . ?
C62 C61 H61A 110.6 . . ?
O5 C61 H61B 110.6 . . ?
C62 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
C63 C62 C61 104.23(17) . . ?
C63 C62 H62A 110.9 . . ?
C61 C62 H62A 110.9 . . ?
C63 C62 H62B 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
C62 C63 C64 105.20(17) . . ?
C62 C63 H63A 110.7 . . ?
C64 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
C64 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
O5 C64 C63 106.62(16) . . ?
O5 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
O5 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
O6 C65 C66 105.93(18) . . ?
O6 C65 H65A 110.5 . . ?
C66 C65 H65A 110.5 . . ?
O6 C65 H65B 110.5 . . ?
C66 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
C67 C66 C65 102.58(18) . . ?
C67 C66 H66A 111.3 . . ?
C65 C66 H66A 111.3 . . ?
C67 C66 H66B 111.3 . . ?
C65 C66 H66B 111.3 . . ?
H66A C66 H66B 109.2 . . ?
C66 C67 C68 102.44(19) . . ?
C66 C67 H67A 111.3 . . ?
C68 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
C68 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
O6 C68 C67 103.72(18) . . ?
O6 C68 H68A 111.0 . . ?
C67 C68 H68A 111.0 . . ?
O6 C68 H68B 111.0 . . ?
C67 C68 H68B 111.0 . . ?
H68A C68 H68B 109.0 . . ?
O7 C69 C70 105.15(15) . . ?
O7 C69 H69A 110.7 . . ?
C70 C69 H69A 110.7 . . ?
O7 C69 H69B 110.7 . . ?
C70 C69 H69B 110.7 . . ?
H69A C69 H69B 108.8 . . ?
C69 C70 C71 104.80(16) . . ?
C69 C70 H70A 110.8 . . ?
C71 C70 H70A 110.8 . . ?
C69 C70 H70B 110.8 . . ?
C71 C70 H70B 110.8 . . ?
H70A C70 H70B 108.9 . . ?
C72 C71 C70 104.23(16) . . ?
C72 C71 H71A 110.9 . . ?
C70 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
C70 C71 H71B 110.9 . . ?
H71A C71 H71B 108.9 . . ?
O7 C72 C71 103.81(16) . . ?
O7 C72 H72A 111.0 . . ?
C71 C72 H72A 111.0 . . ?
O7 C72 H72B 111.0 . . ?
C71 C72 H72B 111.0 . . ?
H72A C72 H72B 109.0 . . ?
O8 C73 C74 103.5(11) . . ?
O8 C73 H73A 111.1 . . ?
C74 C73 H73A 111.1 . . ?
O8 C73 H73B 111.1 . . ?
C74 C73 H73B 111.1 . . ?
H73A C73 H73B 109.0 . . ?
C73 C74 C75 98.2(8) . . ?
C73 C74 H74A 112.1 . . ?
C75 C74 H74A 112.1 . . ?
C73 C74 H74B 112.1 . . ?
C75 C74 H74B 112.1 . . ?
H74A C74 H74B 109.8 . . ?
C76 C75 C74 91.7(9) . . ?
C76 C75 H75A 113.3 . . ?
C74 C75 H75A 113.3 . . ?
C76 C75 H75B 113.3 . . ?
C74 C75 H75B 113.3 . . ?
H75A C75 H75B 110.7 . . ?
O8 C76 C75 104.5(12) . . ?
O8 C76 H76A 110.8 . . ?
C75 C76 H76A 110.8 . . ?
O8 C76 H76B 110.8 . . ?
C75 C76 H76B 110.8 . . ?
H76A C76 H76B 108.9 . . ?
C78 C77 O9 107.0(5) . . ?
C78 C77 H77A 110.3 . . ?
O9 C77 H77A 110.3 . . ?
C78 C77 H77B 110.3 . . ?
O9 C77 H77B 110.3 . . ?
H77A C77 H77B 108.6 . . ?
C77 C78 C79 104.9(5) . . ?
C77 C78 H78A 110.8 . . ?
C79 C78 H78A 110.8 . . ?
C77 C78 H78B 110.8 . . ?
C79 C78 H78B 110.8 . . ?
H78A C78 H78B 108.8 . . ?
C80 C79 C78 105.1(6) . . ?
C80 C79 H79A 110.7 . . ?
C78 C79 H79A 110.7 . . ?
C80 C79 H79B 110.7 . . ?
C78 C79 H79B 110.7 . . ?
H79A C79 H79B 108.8 . . ?
O9 C80 C79 117.2(6) . . ?
O9 C80 H80A 108.0 . . ?
C79 C80 H80A 108.0 . . ?
O9 C80 H80B 108.0 . . ?
C79 C80 H80B 108.0 . . ?
H80A C80 H80B 107.3 . . ?
O10 C81 C82 106.23(19) . . ?
O10 C81 H81A 110.5 . . ?
C82 C81 H81A 110.5 . . ?
O10 C81 H81B 110.5 . . ?
C82 C81 H81B 110.5 . . ?
H81A C81 H81B 108.7 . . ?
C83 C82 C81 105.0(2) . . ?
C83 C82 H82A 110.8 . . ?
C81 C82 H82A 110.8 . . ?
C83 C82 H82B 110.8 . . ?
C81 C82 H82B 110.8 . . ?
H82A C82 H82B 108.8 . . ?
C84 C83 C82 103.6(2) . . ?
C84 C83 H83A 111.0 . . ?
C82 C83 H83A 111.0 . . ?
C84 C83 H83B 111.0 . . ?
C82 C83 H83B 111.0 . . ?
H83A C83 H83B 109.0 . . ?
O10 C84 C83 104.53(18) . . ?
O10 C84 H84A 110.8 . . ?
C83 C84 H84A 110.8 . . ?
O10 C84 H84B 110.8 . . ?
C83 C84 H84B 110.8 . . ?
H84A C84 H84B 108.9 . . ?
C74' C73' O8 106(3) . . ?
C74' C73' H73C 110.5 . . ?
O8 C73' H73C 110.5 . . ?
C74' C73' H73D 110.5 . . ?
O8 C73' H73D 110.5 . . ?
H73C C73' H73D 108.7 . . ?
C75' C74' C73' 102(2) . . ?
C75' C74' H74C 111.5 . . ?
C73' C74' H74C 111.5 . . ?
C75' C74' H74D 111.5 . . ?
C73' C74' H74D 111.5 . . ?
H74C C74' H74D 109.3 . . ?
C74' C75' C76' 113(2) . . ?
C74' C75' H75C 109.0 . . ?
C76' C75' H75C 109.0 . . ?
C74' C75' H75D 109.0 . . ?
C76' C75' H75D 109.0 . . ?
H75C C75' H75D 107.8 . . ?
O8 C76' C75' 101(3) . . ?
O8 C76' H76C 111.6 . . ?
C75' C76' H76C 111.6 . . ?
O8 C76' H76D 111.6 . . ?
C75' C76' H76D 111.6 . . ?
H76C C76' H76D 109.4 . . ?
O9 C77' C78' 109.2(5) . . ?
O9 C77' H77C 109.8 . . ?
C78' C77' H77C 109.8 . . ?
O9 C77' H77D 109.8 . . ?
C78' C77' H77D 109.8 . . ?
H77C C77' H77D 108.3 . . ?
C77' C78' C79' 106.6(4) . . ?
C77' C78' H78C 110.4 . . ?
C79' C78' H78C 110.4 . . ?
C77' C78' H78D 110.4 . . ?
C79' C78' H78D 110.4 . . ?
H78C C78' H78D 108.6 . . ?
C78' C79' C80' 102.5(5) . . ?
C78' C79' H79C 111.3 . . ?
C80' C79' H79C 111.3 . . ?
C78' C79' H79D 111.3 . . ?
C80' C79' H79D 111.3 . . ?
H79C C79' H79D 109.2 . . ?
C79' C80' O9 104.8(4) . . ?
C79' C80' H80C 110.8 . . ?
O9 C80' H80C 110.8 . . ?
C79' C80' H80D 110.8 . . ?
O9 C80' H80D 110.8 . . ?
H80C C80' H80D 108.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.9733(13) . ?
Mg1 O4 2.0300(12) . ?
Mg1 O5 2.1043(13) . ?
Mg1 O6 2.1108(13) . ?
Mg1 C9 2.2709(19) . ?
Mg1 Mg2 3.1274(8) . ?
O1 C1 1.367(2) . ?
O1 Mg2 1.9849(12) . ?
C1 C16 1.350(2) . ?
C1 C2 1.519(2) . ?
C1 Mg2 2.7610(18) . ?
Mg2 O3 2.0505(13) . ?
Mg2 O7 2.0517(13) . ?
Mg2 O4 2.0599(13) . ?
Mg2 O2 2.0891(13) . ?
Mg2 C16 2.8029(19) . ?
Mg2 C31 2.8599(18) . ?
Mg2 Mg4 3.6734(8) . ?
O2 C16 1.398(2) . ?
O2 Mg4 1.9561(12) . ?
C2 C3 1.528(2) . ?
C2 C15 1.528(2) . ?
C2 H2 0.987(19) . ?
Mg3 O3 2.0134(15) . ?
Mg3 O10 2.0207(16) . ?
Mg3 O9 2.0519(16) . ?
Mg3 C53 2.206(2) . ?
Mg3 C60 2.7681(19) . ?
Mg3 C31 2.820(2) . ?
O3 C31 1.379(2) . ?
C3 C4 1.390(3) . ?
C3 C8 1.414(3) . ?
Mg4 O8 2.0623(15) . ?
Mg4 C38 2.218(2) . ?
Mg4 C24 2.230(3) . ?
Mg4 C25 2.818(2) . ?
O4 C46 1.348(2) . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
O5 C64 1.460(2) . ?
O5 C61 1.463(2) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
O6 C65 1.449(2) . ?
O6 C68 1.458(2) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
O7 C72 1.447(2) . ?
O7 C69 1.451(2) . ?
C7 C8 1.408(3) . ?
C7 H7 0.9500 . ?
O8 C73 1.432(16) . ?
O8 C76 1.45(2) . ?
O8 C76' 1.46(6) . ?
O8 C73' 1.54(4) . ?
C8 C9 1.450(3) . ?
O9 C80 1.357(8) . ?
O9 C77' 1.367(6) . ?
O9 C80' 1.592(6) . ?
O9 C77 1.620(5) . ?
C9 C10 1.454(3) . ?
C9 H9 0.96(2) . ?
O10 C84 1.455(2) . ?
O10 C81 1.469(3) . ?
C10 C15 1.412(3) . ?
C10 C11 1.414(3) . ?
C11 C12 1.377(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C16 C17 1.531(3) . ?
C17 C30 1.520(3) . ?
C17 C18 1.525(2) . ?
C17 H17 0.964(19) . ?
C18 C19 1.386(3) . ?
C18 C23 1.409(3) . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.414(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.453(3) . ?
C24 C25 1.457(3) . ?
C24 H24 1.00(2) . ?
C25 C26 1.411(3) . ?
C25 C30 1.415(3) . ?
C26 C27 1.373(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C31 C45 1.347(3) . ?
C31 C32 1.483(3) . ?
C32 C33 1.403(3) . ?
C32 C37 1.411(3) . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.477(3) . ?
C38 C39 1.480(3) . ?
C38 H38 0.91(2) . ?
C39 C44 1.402(3) . ?
C39 C40 1.407(3) . ?
C40 C41 1.373(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.368(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.472(3) . ?
C45 H45 0.98(2) . ?
C46 C60 1.349(3) . ?
C46 C47 1.492(2) . ?
C47 C48 1.394(3) . ?
C47 C52 1.417(3) . ?
C48 C49 1.388(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.406(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.473(3) . ?
C53 C54 1.487(3) . ?
C53 H53 0.98(2) . ?
C54 C55 1.400(3) . ?
C54 C59 1.409(3) . ?
C55 C56 1.381(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.394(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.468(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.507(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.502(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.511(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.511(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.480(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.514(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.521(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.530(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.516(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.561(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.700(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.47(2) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.402(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.528(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.370(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.511(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.507(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.494(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C73' C74' 1.52(4) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' C75' 1.33(3) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75' C76' 1.62(6) . ?
C75' H75C 0.9900 . ?
C75' H75D 0.9900 . ?
C76' H76C 0.9900 . ?
C76' H76D 0.9900 . ?
C77' C78' 1.461(8) . ?
C77' H77C 0.9900 . ?
C77' H77D 0.9900 . ?
C78' C79' 1.471(9) . ?
C78' H78C 0.9900 . ?
C78' H78D 0.9900 . ?
C79' C80' 1.475(8) . ?
C79' H79C 0.9900 . ?
C79' H79D 0.9900 . ?
C80' H80C 0.9900 . ?
C80' H80D 0.9900 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.017 0.250 779 217 '5(C4 H8 O)'
2 1.000 0.049 0.750 778 217 '5(C4 H8 O)'
