#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:49:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179308 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/05/4320521.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_4320521
loop_
_publ_author_name
'Rudolf J. Wehmschulte'
'Brendan Twamley'
'Masood A. Khan'
_publ_contact_author_address
;       Department of Chemistry and Biochemistry
       University of Oklahoma
       620 Parrington Oval, Room 208
       Norman, OK 73019
;
_publ_contact_author_email       rjwehmschulte@ou.edu
_publ_contact_author_fax         '405 325 6111'
_publ_contact_author_name        'Rudolf J. Wehmschulte'
_publ_contact_author_phone       '405 325 2388'
_publ_section_title
;
 Synthesis and Characterization of an Unsolvated Dimeric Diarylmagnesium
 Compound and Its Magnesium Iodide Byproducts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6004
_journal_page_last               6008
_journal_paper_doi               10.1021/ic010513m
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C40 H52 Mg2'
_chemical_formula_weight         581.44
_chemical_name_common            '[diep2Mg]2'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.56(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.481(2)
_cell_length_b                   12.862(1)
_cell_length_c                   29.179(2)
_cell_measurement_reflns_used    3374
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      21.07
_cell_measurement_theta_min      2.22
_cell_volume                     6931.0(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL v. 5.10'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      89(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3688
_diffrn_reflns_av_sigmaI/netI    0.3043
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62255
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        <0.01%
_diffrn_standards_interval_count 'beginning and end'
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0051(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         12215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2825
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0932P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.2706
_reflns_number_gt                3886
_reflns_number_total             12215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010513m_2.cif
_cod_data_source_block           bt97_COMPOUND3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6931.0(10)
_cod_database_code               4320521
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.30913(13) 0.30024(17) 0.37931(8) 0.0293(6) Uani 1 1 d . . .
Mg2 Mg 0.37052(13) 0.10505(17) 0.37734(8) 0.0294(6) Uani 1 1 d . . .
Mg3 Mg 0.12297(13) 0.62918(18) 0.12196(8) 0.0304(6) Uani 1 1 d . . .
Mg4 Mg 0.18017(13) 0.82516(18) 0.11330(9) 0.0330(7) Uani 1 1 d . . .
C1 C 0.2496(4) 0.4397(5) 0.3761(2) 0.0267(17) Uani 1 1 d . . .
C2 C 0.2691(4) 0.5211(6) 0.4097(2) 0.0301(18) Uani 1 1 d . . .
C3 C 0.2192(4) 0.5997(6) 0.4094(3) 0.038(2) Uani 1 1 d . . .
H3A H 0.2328 0.6541 0.4326 0.045 Uiso 1 1 calc R . .
C4 C 0.1507(4) 0.5995(6) 0.3759(3) 0.038(2) Uani 1 1 d . . .
H4A H 0.1170 0.6521 0.3770 0.046 Uiso 1 1 calc R . .
C5 C 0.1309(4) 0.5231(6) 0.3410(3) 0.038(2) Uani 1 1 d . . .
H5A H 0.0846 0.5247 0.3170 0.045 Uiso 1 1 calc R . .
C6 C 0.1801(4) 0.4428(5) 0.3413(3) 0.0288(18) Uani 1 1 d . . .
C7 C 0.1588(4) 0.3646(6) 0.3002(3) 0.0361(19) Uani 1 1 d . . .
H7A H 0.1054 0.3593 0.2876 0.043 Uiso 1 1 calc R . .
H7B H 0.1781 0.2954 0.3127 0.043 Uiso 1 1 calc R . .
C8 C 0.1875(4) 0.3950(6) 0.2586(3) 0.041(2) Uani 1 1 d . . .
H8A H 0.1724 0.3427 0.2329 0.062 Uiso 1 1 calc R . .
H8B H 0.2405 0.3986 0.2707 0.062 Uiso 1 1 calc R . .
H8C H 0.1679 0.4629 0.2457 0.062 Uiso 1 1 calc R . .
C9 C 0.3419(4) 0.5241(6) 0.4480(2) 0.0337(19) Uani 1 1 d . . .
H9A H 0.3571 0.5975 0.4547 0.040 Uiso 1 1 calc R . .
H9B H 0.3777 0.4891 0.4356 0.040 Uiso 1 1 calc R . .
C10 C 0.3423(4) 0.4716(6) 0.4953(2) 0.039(2) Uani 1 1 d . . .
H10A H 0.3905 0.4782 0.5192 0.058 Uiso 1 1 calc R . .
H10B H 0.3301 0.3978 0.4892 0.058 Uiso 1 1 calc R . .
H10C H 0.3065 0.5052 0.5075 0.058 Uiso 1 1 calc R . .
C11 C 0.3442(4) 0.2294(5) 0.3195(2) 0.0282(18) Uani 1 1 d . . .
C12 C 0.3998(4) 0.2946(5) 0.3139(2) 0.0257(17) Uani 1 1 d . . .
C13 C 0.4130(4) 0.3004(6) 0.2700(3) 0.0354(19) Uani 1 1 d . . .
H13A H 0.4505 0.3442 0.2668 0.042 Uiso 1 1 calc R . .
C14 C 0.3720(4) 0.2429(6) 0.2307(3) 0.039(2) Uani 1 1 d . . .
H14A H 0.3824 0.2458 0.2010 0.046 Uiso 1 1 calc R . .
C15 C 0.3167(4) 0.1819(6) 0.2345(2) 0.0334(19) Uani 1 1 d . . .
H15A H 0.2876 0.1445 0.2071 0.040 Uiso 1 1 calc R . .
C16 C 0.3027(4) 0.1740(5) 0.2780(3) 0.0278(17) Uani 1 1 d . . .
C17 C 0.2399(4) 0.1044(5) 0.2798(3) 0.038(2) Uani 1 1 d . . .
H17A H 0.2408 0.0986 0.3138 0.046 Uiso 1 1 calc R . .
H17B H 0.1938 0.1387 0.2614 0.046 Uiso 1 1 calc R . .
C18 C 0.2406(4) -0.0044(6) 0.2596(3) 0.049(2) Uani 1 1 d . . .
H18A H 0.1983 -0.0431 0.2616 0.073 Uiso 1 1 calc R . .
H18B H 0.2849 -0.0404 0.2785 0.073 Uiso 1 1 calc R . .
H18C H 0.2390 0.0002 0.2258 0.073 Uiso 1 1 calc R . .
C19 C 0.4457(4) 0.3612(5) 0.3550(3) 0.0334(19) Uani 1 1 d . . .
H19A H 0.4974 0.3457 0.3601 0.040 Uiso 1 1 calc R . .
H19B H 0.4352 0.3419 0.3849 0.040 Uiso 1 1 calc R . .
C20 C 0.4334(4) 0.4786(5) 0.3465(3) 0.041(2) Uani 1 1 d . . .
H20A H 0.4671 0.5168 0.3734 0.061 Uiso 1 1 calc R . .
H20B H 0.3835 0.4958 0.3445 0.061 Uiso 1 1 calc R . .
H20C H 0.4417 0.4980 0.3163 0.061 Uiso 1 1 calc R . .
C21 C 0.4180(4) -0.0407(5) 0.3727(2) 0.0273(17) Uani 1 1 d . . .
C22 C 0.3951(4) -0.1341(5) 0.3882(2) 0.0286(18) Uani 1 1 d . . .
C23 C 0.4243(4) -0.2297(6) 0.3802(2) 0.0343(19) Uani 1 1 d . . .
H23A H 0.4067 -0.2928 0.3892 0.041 Uiso 1 1 calc R . .
C24 C 0.4790(4) -0.2317(6) 0.3592(3) 0.040(2) Uani 1 1 d . . .
H24A H 0.4992 -0.2964 0.3544 0.048 Uiso 1 1 calc R . .
C25 C 0.5045(4) -0.1405(5) 0.3451(3) 0.036(2) Uani 1 1 d . . .
H25A H 0.5426 -0.1419 0.3313 0.043 Uiso 1 1 calc R . .
C26 C 0.4732(4) -0.0468(5) 0.3516(2) 0.0305(18) Uani 1 1 d . . .
C27 C 0.5001(4) 0.0539(6) 0.3359(3) 0.042(2) Uani 1 1 d . . .
H27A H 0.4590 0.0852 0.3103 0.050 Uiso 1 1 calc R . .
H27B H 0.5124 0.1019 0.3638 0.050 Uiso 1 1 calc R . .
C28 C 0.5631(4) 0.0516(6) 0.3174(3) 0.051(2) Uani 1 1 d . . .
H28A H 0.5747 0.1226 0.3102 0.077 Uiso 1 1 calc R . .
H28B H 0.5510 0.0095 0.2879 0.077 Uiso 1 1 calc R . .
H28C H 0.6050 0.0212 0.3420 0.077 Uiso 1 1 calc R . .
C29 C 0.3364(4) -0.1349(6) 0.4119(3) 0.0345(19) Uani 1 1 d . . .
H29A H 0.3451 -0.0764 0.4351 0.041 Uiso 1 1 calc R . .
H29B H 0.3405 -0.2002 0.4306 0.041 Uiso 1 1 calc R . .
C30 C 0.2597(4) -0.1264(6) 0.3773(3) 0.046(2) Uani 1 1 d . . .
H30A H 0.2255 -0.1256 0.3957 0.069 Uiso 1 1 calc R . .
H30B H 0.2493 -0.1860 0.3552 0.069 Uiso 1 1 calc R . .
H30C H 0.2547 -0.0619 0.3586 0.069 Uiso 1 1 calc R . .
C31 C 0.3400(4) 0.1752(5) 0.4385(2) 0.0279(18) Uani 1 1 d . . .
C32 C 0.4080(4) 0.1595(5) 0.4749(3) 0.0303(18) Uani 1 1 d . . .
C33 C 0.4134(4) 0.1159(6) 0.5189(3) 0.039(2) Uani 1 1 d . . .
H33A H 0.4598 0.1048 0.5419 0.047 Uiso 1 1 calc R . .
C34 C 0.3516(5) 0.0877(6) 0.5299(3) 0.048(2) Uani 1 1 d . . .
H34A H 0.3558 0.0584 0.5606 0.058 Uiso 1 1 calc R . .
C35 C 0.2836(4) 0.1022(6) 0.4962(3) 0.038(2) Uani 1 1 d . . .
H35A H 0.2413 0.0836 0.5037 0.045 Uiso 1 1 calc R . .
C36 C 0.2780(4) 0.1447(5) 0.4507(2) 0.0307(18) Uani 1 1 d . . .
C37 C 0.2026(4) 0.1596(6) 0.4164(3) 0.0349(19) Uani 1 1 d . . .
H37A H 0.1745 0.0952 0.4158 0.042 Uiso 1 1 calc R . .
H37B H 0.2053 0.1706 0.3834 0.042 Uiso 1 1 calc R . .
C38 C 0.1627(4) 0.2505(6) 0.4295(3) 0.042(2) Uani 1 1 d . . .
H38A H 0.1140 0.2554 0.4060 0.064 Uiso 1 1 calc R . .
H38B H 0.1893 0.3150 0.4290 0.064 Uiso 1 1 calc R . .
H38C H 0.1591 0.2397 0.4619 0.064 Uiso 1 1 calc R . .
C39 C 0.4786(4) 0.1902(5) 0.4664(3) 0.0338(19) Uani 1 1 d . . .
H39A H 0.5168 0.1390 0.4822 0.041 Uiso 1 1 calc R . .
H39B H 0.4717 0.1892 0.4313 0.041 Uiso 1 1 calc R . .
C40 C 0.5027(4) 0.2984(6) 0.4865(3) 0.042(2) Uani 1 1 d . . .
H40A H 0.5452 0.3195 0.4776 0.063 Uiso 1 1 calc R . .
H40B H 0.5153 0.2972 0.5218 0.063 Uiso 1 1 calc R . .
H40C H 0.4633 0.3480 0.4730 0.063 Uiso 1 1 calc R . .
C41 C 0.0859(4) 0.4809(5) 0.1330(2) 0.0263(17) Uani 1 1 d . . .
C42 C 0.0310(4) 0.4695(5) 0.1550(2) 0.0289(18) Uani 1 1 d . . .
C43 C 0.0092(4) 0.3714(6) 0.1654(3) 0.0355(19) Uani 1 1 d . . .
H43A H -0.0284 0.3654 0.1794 0.043 Uiso 1 1 calc R . .
C44 C 0.0420(4) 0.2830(6) 0.1555(3) 0.037(2) Uani 1 1 d . . .
H44A H 0.0280 0.2166 0.1637 0.044 Uiso 1 1 calc R . .
C45 C 0.0952(4) 0.2912(6) 0.1337(3) 0.038(2) Uani 1 1 d . . .
H45A H 0.1173 0.2301 0.1266 0.046 Uiso 1 1 calc R . .
C46 C 0.1169(4) 0.3894(5) 0.1220(2) 0.0295(18) Uani 1 1 d . . .
C47 C 0.1763(4) 0.3947(6) 0.0988(3) 0.040(2) Uani 1 1 d . . .
H47A H 0.1696 0.3369 0.0753 0.048 Uiso 1 1 calc R . .
H47B H 0.1717 0.4607 0.0806 0.048 Uiso 1 1 calc R . .
C48 C 0.2517(4) 0.3880(7) 0.1350(3) 0.051(2) Uani 1 1 d . . .
H48A H 0.2876 0.3919 0.1179 0.076 Uiso 1 1 calc R . .
H48B H 0.2572 0.3220 0.1525 0.076 Uiso 1 1 calc R . .
H48C H 0.2592 0.4459 0.1579 0.076 Uiso 1 1 calc R . .
C49 C -0.0057(4) 0.5666(5) 0.1654(3) 0.0320(19) Uani 1 1 d . . .
H49A H 0.0327 0.6174 0.1812 0.038 Uiso 1 1 calc R . .
H49B H -0.0345 0.5969 0.1339 0.038 Uiso 1 1 calc R . .
C50 C -0.0544(4) 0.5572(6) 0.1959(3) 0.045(2) Uani 1 1 d . . .
H50A H -0.0731 0.6261 0.2001 0.067 Uiso 1 1 calc R . .
H50B H -0.0270 0.5287 0.2276 0.067 Uiso 1 1 calc R . .
H50C H -0.0948 0.5109 0.1800 0.067 Uiso 1 1 calc R . .
C51 C 0.1447(4) 0.6935(5) 0.0570(3) 0.0334(19) Uani 1 1 d . . .
C52 C 0.0757(4) 0.6923(6) 0.0216(3) 0.036(2) Uani 1 1 d . . .
C53 C 0.0672(4) 0.6793(7) -0.0275(3) 0.046(2) Uani 1 1 d . . .
H53A H 0.0201 0.6815 -0.0506 0.055 Uiso 1 1 calc R . .
C54 C 0.1266(5) 0.6634(7) -0.0424(3) 0.051(2) Uani 1 1 d . . .
H54A H 0.1207 0.6531 -0.0757 0.061 Uiso 1 1 calc R . .
C55 C 0.1958(4) 0.6625(6) -0.0082(3) 0.043(2) Uani 1 1 d . . .
H55A H 0.2369 0.6517 -0.0184 0.051 Uiso 1 1 calc R . .
C56 C 0.2051(4) 0.6772(5) 0.0404(3) 0.0329(19) Uani 1 1 d . . .
C57 C 0.2806(4) 0.6724(6) 0.0761(3) 0.037(2) Uani 1 1 d . . .
H57A H 0.2941 0.5984 0.0826 0.044 Uiso 1 1 calc R . .
H57B H 0.2796 0.7038 0.1068 0.044 Uiso 1 1 calc R . .
C58 C 0.3393(4) 0.7255(7) 0.0611(3) 0.052(2) Uani 1 1 d . . .
H58A H 0.3848 0.7237 0.0880 0.079 Uiso 1 1 calc R . .
H58B H 0.3255 0.7979 0.0525 0.079 Uiso 1 1 calc R . .
H58C H 0.3456 0.6893 0.0332 0.079 Uiso 1 1 calc R . .
C59 C 0.0061(4) 0.7021(6) 0.0342(3) 0.037(2) Uani 1 1 d . . .
H59A H -0.0227 0.7605 0.0156 0.044 Uiso 1 1 calc R . .
H59B H 0.0184 0.7192 0.0690 0.044 Uiso 1 1 calc R . .
C60 C -0.0402(4) 0.6038(6) 0.0237(3) 0.048(2) Uani 1 1 d . . .
H60A H -0.0843 0.6154 0.0324 0.073 Uiso 1 1 calc R . .
H60B H -0.0127 0.5460 0.0428 0.073 Uiso 1 1 calc R . .
H60C H -0.0534 0.5870 -0.0108 0.073 Uiso 1 1 calc R . .
C61 C 0.2362(4) 0.9625(6) 0.1059(3) 0.0345(19) Uani 1 1 d . . .
C62 C 0.2034(4) 1.0414(6) 0.0735(3) 0.036(2) Uani 1 1 d . . .
C63 C 0.2418(5) 1.1305(6) 0.0683(3) 0.043(2) Uani 1 1 d . . .
H63A H 0.2181 1.1842 0.0466 0.051 Uiso 1 1 calc R . .
C64 C 0.3143(5) 1.1399(6) 0.0949(3) 0.048(2) Uani 1 1 d . . .
H64A H 0.3405 1.1998 0.0910 0.058 Uiso 1 1 calc R . .
C65 C 0.3485(5) 1.0641(6) 0.1266(3) 0.043(2) Uani 1 1 d . . .
H65A H 0.3985 1.0713 0.1443 0.052 Uiso 1 1 calc R . .
C66 C 0.3106(4) 0.9757(6) 0.1332(3) 0.038(2) Uani 1 1 d . . .
C67 C 0.3493(4) 0.8941(6) 0.1688(3) 0.047(2) Uani 1 1 d . . .
H67A H 0.3125 0.8516 0.1771 0.056 Uiso 1 1 calc R . .
H67B H 0.3750 0.8476 0.1527 0.056 Uiso 1 1 calc R . .
C68 C 0.4028(4) 0.9322(7) 0.2150(3) 0.058(3) Uani 1 1 d . . .
H68A H 0.4217 0.8731 0.2365 0.087 Uiso 1 1 calc R . .
H68B H 0.3789 0.9810 0.2308 0.087 Uiso 1 1 calc R . .
H68C H 0.4428 0.9675 0.2078 0.087 Uiso 1 1 calc R . .
C69 C 0.1260(4) 1.0309(6) 0.0422(3) 0.047(2) Uani 1 1 d . . .
H69A H 0.1029 1.1004 0.0379 0.057 Uiso 1 1 calc R . .
H69B H 0.1000 0.9862 0.0589 0.057 Uiso 1 1 calc R . .
C70 C 0.1179(5) 0.9842(6) -0.0079(3) 0.054(2) Uani 1 1 d . . .
H70A H 0.0665 0.9742 -0.0258 0.082 Uiso 1 1 calc R . .
H70B H 0.1429 0.9170 -0.0039 0.082 Uiso 1 1 calc R . .
H70C H 0.1393 1.0316 -0.0259 0.082 Uiso 1 1 calc R . .
C71 C 0.1463(4) 0.7672(5) 0.1747(2) 0.0300(18) Uani 1 1 d . . .
C72 C 0.1870(4) 0.7080(5) 0.2154(2) 0.0277(17) Uani 1 1 d . . .
C73 C 0.1665(4) 0.7013(5) 0.2571(3) 0.0334(19) Uani 1 1 d . . .
H73A H 0.1939 0.6598 0.2835 0.040 Uiso 1 1 calc R . .
C74 C 0.1062(4) 0.7554(5) 0.2598(3) 0.035(2) Uani 1 1 d . . .
H74A H 0.0922 0.7508 0.2881 0.042 Uiso 1 1 calc R . .
C75 C 0.0669(4) 0.8153(5) 0.2218(3) 0.0332(19) Uani 1 1 d . . .
H75A H 0.0264 0.8532 0.2243 0.040 Uiso 1 1 calc R . .
C76 C 0.0853(4) 0.8218(5) 0.1795(3) 0.0286(18) Uani 1 1 d . . .
C77 C 0.0411(4) 0.8926(5) 0.1394(3) 0.0356(19) Uani 1 1 d . . .
H77A H -0.0110 0.8831 0.1352 0.043 Uiso 1 1 calc R . .
H77B H 0.0491 0.8729 0.1087 0.043 Uiso 1 1 calc R . .
C78 C 0.0611(4) 1.0071(5) 0.1501(3) 0.042(2) Uani 1 1 d . . .
H78A H 0.0292 1.0504 0.1245 0.063 Uiso 1 1 calc R . .
H78B H 0.1115 1.0180 0.1515 0.063 Uiso 1 1 calc R . .
H78C H 0.0555 1.0261 0.1813 0.063 Uiso 1 1 calc R . .
C79 C 0.2544(4) 0.6492(6) 0.2152(2) 0.036(2) Uani 1 1 d . . .
H79A H 0.2634 0.6614 0.1841 0.043 Uiso 1 1 calc R . .
H79B H 0.2464 0.5737 0.2179 0.043 Uiso 1 1 calc R . .
C80 C 0.3215(4) 0.6829(8) 0.2570(3) 0.062(3) Uani 1 1 d . . .
H80A H 0.3647 0.6492 0.2535 0.093 Uiso 1 1 calc R . .
H80B H 0.3156 0.6626 0.2879 0.093 Uiso 1 1 calc R . .
H80C H 0.3271 0.7586 0.2562 0.093 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mg1 C11 127.1(3) . . ?
C1 Mg1 C31 129.3(3) . . ?
C11 Mg1 C31 103.2(3) . . ?
C1 Mg1 Mg2 172.7(2) . . ?
C11 Mg1 Mg2 51.97(18) . . ?
C31 Mg1 Mg2 51.22(18) . . ?
C21 Mg2 C31 129.8(3) . . ?
C21 Mg2 C11 125.4(3) . . ?
C31 Mg2 C11 104.8(3) . . ?
C21 Mg2 Mg1 177.2(2) . . ?
C31 Mg2 Mg1 52.96(18) . . ?
C11 Mg2 Mg1 51.86(18) . . ?
C21 Mg2 C32 108.1(2) . . ?
C31 Mg2 C32 30.4(2) . . ?
C11 Mg2 C32 120.5(2) . . ?
Mg1 Mg2 C32 74.21(16) . . ?
C41 Mg3 C51 129.5(3) . . ?
C41 Mg3 C71 127.1(3) . . ?
C51 Mg3 C71 103.4(3) . . ?
C41 Mg3 Mg4 176.0(2) . . ?
C51 Mg3 Mg4 53.12(19) . . ?
C71 Mg3 Mg4 50.61(19) . . ?
C41 Mg3 C72 104.3(2) . . ?
C51 Mg3 C72 123.1(2) . . ?
C71 Mg3 C72 30.3(2) . . ?
Mg4 Mg3 C72 72.26(16) . . ?
C61 Mg4 C71 130.8(3) . . ?
C61 Mg4 C51 125.9(3) . . ?
C71 Mg4 C51 103.2(3) . . ?
C61 Mg4 Mg3 172.1(2) . . ?
C71 Mg4 Mg3 52.93(18) . . ?
C51 Mg4 Mg3 50.63(19) . . ?
C2 C1 C6 117.8(7) . . ?
C2 C1 Mg1 125.4(5) . . ?
C6 C1 Mg1 116.2(5) . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 C9 118.4(7) . . ?
C1 C2 C9 121.4(7) . . ?
C4 C3 C2 121.1(7) . . ?
C5 C4 C3 120.3(7) . . ?
C4 C5 C6 119.2(7) . . ?
C5 C6 C1 121.5(7) . . ?
C5 C6 C7 117.8(6) . . ?
C1 C6 C7 120.5(6) . . ?
C6 C7 C8 112.3(6) . . ?
C2 C9 C10 113.0(6) . . ?
C16 C11 C12 116.6(6) . . ?
C16 C11 Mg1 129.3(5) . . ?
C12 C11 Mg1 106.2(5) . . ?
C16 C11 Mg2 102.4(4) . . ?
C12 C11 Mg2 120.2(5) . . ?
Mg1 C11 Mg2 76.2(2) . . ?
C13 C12 C11 120.7(6) . . ?
C13 C12 C19 117.7(6) . . ?
C11 C12 C19 121.6(6) . . ?
C14 C13 C12 120.6(7) . . ?
C15 C14 C13 120.1(7) . . ?
C14 C15 C16 120.5(7) . . ?
C15 C16 C11 121.5(6) . . ?
C15 C16 C17 117.8(6) . . ?
C11 C16 C17 120.7(6) . . ?
C18 C17 C16 114.8(6) . . ?
C12 C19 C20 113.9(6) . . ?
C26 C21 C22 117.4(7) . . ?
C26 C21 Mg2 119.4(5) . . ?
C22 C21 Mg2 123.1(5) . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 C29 118.3(7) . . ?
C21 C22 C29 121.2(6) . . ?
C24 C23 C22 119.9(7) . . ?
C25 C24 C23 120.9(7) . . ?
C24 C25 C26 118.6(7) . . ?
C25 C26 C21 122.7(7) . . ?
C25 C26 C27 119.1(7) . . ?
C21 C26 C27 118.1(6) . . ?
C28 C27 C26 119.7(7) . . ?
C22 C29 C30 115.0(6) . . ?
C36 C31 C32 116.0(6) . . ?
C36 C31 Mg2 123.4(5) . . ?
C32 C31 Mg2 96.8(5) . . ?
C36 C31 Mg1 109.9(5) . . ?
C32 C31 Mg1 128.3(5) . . ?
Mg2 C31 Mg1 75.8(2) . . ?
C33 C32 C31 122.1(7) . . ?
C33 C32 C39 117.0(7) . . ?
C31 C32 C39 121.0(6) . . ?
C33 C32 Mg2 140.1(5) . . ?
C31 C32 Mg2 52.8(4) . . ?
C39 C32 Mg2 81.7(4) . . ?
C32 C33 C34 120.6(7) . . ?
C35 C34 C33 120.1(7) . . ?
C34 C35 C36 119.5(7) . . ?
C35 C36 C31 121.7(7) . . ?
C35 C36 C37 116.4(7) . . ?
C31 C36 C37 121.9(6) . . ?
C36 C37 C38 113.6(6) . . ?
C40 C39 C32 110.9(6) . . ?
C46 C41 C42 117.1(6) . . ?
C46 C41 Mg3 122.1(5) . . ?
C42 C41 Mg3 120.6(5) . . ?
C43 C42 C41 121.1(7) . . ?
C43 C42 C49 120.4(7) . . ?
C41 C42 C49 118.4(6) . . ?
C44 C43 C42 120.5(7) . . ?
C43 C44 C45 119.9(7) . . ?
C44 C45 C46 120.4(7) . . ?
C41 C46 C45 120.8(7) . . ?
C41 C46 C47 120.5(6) . . ?
C45 C46 C47 118.6(7) . . ?
C48 C47 C46 113.2(6) . . ?
C50 C49 C42 118.7(6) . . ?
C52 C51 C56 116.5(7) . . ?
C52 C51 Mg3 103.0(5) . . ?
C56 C51 Mg3 129.5(5) . . ?
C52 C51 Mg4 122.0(5) . . ?
C56 C51 Mg4 105.0(5) . . ?
Mg3 C51 Mg4 76.2(2) . . ?
C53 C52 C51 121.8(8) . . ?
C53 C52 C59 115.7(7) . . ?
C51 C52 C59 122.5(7) . . ?
C54 C53 C52 120.3(8) . . ?
C53 C54 C55 119.5(7) . . ?
C56 C55 C54 120.8(8) . . ?
C55 C56 C51 121.1(7) . . ?
C55 C56 C57 118.8(7) . . ?
C51 C56 C57 120.1(6) . . ?
C56 C57 C58 116.4(6) . . ?
C52 C59 C60 113.5(6) . . ?
C62 C61 C66 117.2(7) . . ?
C62 C61 Mg4 122.3(5) . . ?
C66 C61 Mg4 120.5(6) . . ?
C61 C62 C63 121.5(7) . . ?
C61 C62 C69 120.1(7) . . ?
C63 C62 C69 118.4(7) . . ?
C64 C63 C62 119.6(8) . . ?
C65 C64 C63 120.7(8) . . ?
C64 C65 C66 120.5(8) . . ?
C65 C66 C61 120.4(7) . . ?
C65 C66 C67 119.5(7) . . ?
C61 C66 C67 120.0(7) . . ?
C68 C67 C66 116.4(7) . . ?
C62 C69 C70 113.0(7) . . ?
C72 C71 C76 116.3(6) . . ?
C72 C71 Mg4 128.6(5) . . ?
C76 C71 Mg4 112.6(5) . . ?
C72 C71 Mg3 94.9(4) . . ?
C76 C71 Mg3 116.9(5) . . ?
Mg4 C71 Mg3 76.5(2) . . ?
C73 C72 C71 121.6(7) . . ?
C73 C72 C79 117.3(6) . . ?
C71 C72 C79 121.1(6) . . ?
C73 C72 Mg3 131.5(5) . . ?
C71 C72 Mg3 54.8(3) . . ?
C79 C72 Mg3 86.2(4) . . ?
C74 C73 C72 119.9(7) . . ?
C75 C74 C73 120.1(7) . . ?
C74 C75 C76 121.1(7) . . ?
C75 C76 C71 121.0(7) . . ?
C75 C76 C77 118.4(7) . . ?
C71 C76 C77 120.5(7) . . ?
C76 C77 C78 112.0(6) . . ?
C72 C79 C80 112.0(6) . . ?
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 C1 2.121(7) . ?
Mg1 C11 2.259(7) . ?
Mg1 C31 2.296(7) . ?
Mg1 Mg2 2.789(3) . ?
Mg2 C21 2.114(7) . ?
Mg2 C31 2.243(7) . ?
Mg2 C11 2.263(7) . ?
Mg2 C32 2.795(8) . ?
Mg3 C41 2.100(7) . ?
Mg3 C51 2.228(8) . ?
Mg3 C71 2.298(7) . ?
Mg3 Mg4 2.800(3) . ?
Mg3 C72 2.802(7) . ?
Mg4 C61 2.123(8) . ?
Mg4 C71 2.226(7) . ?
Mg4 C51 2.306(7) . ?
C1 C2 1.401(9) . ?
C1 C6 1.411(9) . ?
C2 C3 1.400(10) . ?
C2 C9 1.500(9) . ?
C3 C4 1.381(10) . ?
C4 C5 1.380(10) . ?
C5 C6 1.407(9) . ?
C6 C7 1.519(9) . ?
C7 C8 1.540(10) . ?
C9 C10 1.534(9) . ?
C11 C16 1.415(9) . ?
C11 C12 1.420(9) . ?
C12 C13 1.387(9) . ?
C12 C19 1.513(9) . ?
C13 C14 1.384(9) . ?
C14 C15 1.367(9) . ?
C15 C16 1.384(9) . ?
C16 C17 1.531(10) . ?
C17 C18 1.520(9) . ?
C19 C20 1.537(9) . ?
C21 C26 1.400(9) . ?
C21 C22 1.405(9) . ?
C22 C23 1.405(9) . ?
C22 C29 1.512(10) . ?
C23 C24 1.388(10) . ?
C24 C25 1.387(10) . ?
C25 C26 1.390(9) . ?
C26 C27 1.523(10) . ?
C27 C28 1.488(10) . ?
C29 C30 1.518(9) . ?
C31 C36 1.419(9) . ?
C31 C32 1.423(9) . ?
C32 C33 1.372(10) . ?
C32 C39 1.526(9) . ?
C33 C34 1.390(10) . ?
C34 C35 1.388(10) . ?
C35 C36 1.407(10) . ?
C36 C37 1.502(9) . ?
C37 C38 1.519(10) . ?
C39 C40 1.525(10) . ?
C41 C46 1.406(9) . ?
C41 C42 1.419(9) . ?
C42 C43 1.395(9) . ?
C42 C49 1.516(9) . ?
C43 C44 1.378(10) . ?
C44 C45 1.382(10) . ?
C45 C46 1.408(10) . ?
C46 C47 1.519(10) . ?
C47 C48 1.515(10) . ?
C49 C50 1.499(9) . ?
C51 C52 1.412(9) . ?
C51 C56 1.423(10) . ?
C52 C53 1.396(10) . ?
C52 C59 1.519(10) . ?
C53 C54 1.376(11) . ?
C54 C55 1.399(10) . ?
C55 C56 1.383(10) . ?
C56 C57 1.509(10) . ?
C57 C58 1.509(10) . ?
C59 C60 1.526(10) . ?
C61 C62 1.397(10) . ?
C61 C66 1.424(10) . ?
C62 C63 1.403(10) . ?
C62 C69 1.499(10) . ?
C63 C64 1.384(11) . ?
C64 C65 1.363(11) . ?
C65 C66 1.403(10) . ?
C66 C67 1.500(10) . ?
C67 C68 1.500(10) . ?
C69 C70 1.544(10) . ?
C71 C72 1.420(9) . ?
C71 C76 1.426(9) . ?
C72 C73 1.398(9) . ?
C72 C79 1.518(9) . ?
C73 C74 1.391(10) . ?
C74 C75 1.367(9) . ?
C75 C76 1.393(10) . ?
C76 C77 1.516(9) . ?
C77 C78 1.529(9) . ?
C79 C80 1.539(10) . ?
