#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:56:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180217 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/03/7110320.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_7110320
loop_
_publ_author_name
'Braunschweig, Holger'
'D'Andola, Giovanni'
'Welton, Tom'
'White, Andrew J. P.'
_publ_section_title
;
 Novel organocycloborates via Grignard reagentsElectronic supplementary
 information (ESI) available: experimental details and 1H, 13C and 11B NMR
 data for 1, 2, 3and 4, single crystal X-ray data and additional figures
 for 3and 4. See http://www.rsc.org/suppdata/cc/b4/b404864d/
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1738
_journal_page_last               1739
_journal_paper_doi               10.1039/b404864d
_journal_year                    2004
_chemical_formula_sum            'C72 H140 B2 Mg O10'
_chemical_formula_weight         1211.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.390(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8628(19)
_cell_length_b                   17.177(3)
_cell_length_c                   15.580(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      7.22
_cell_volume                     3686.9(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker P4/RA'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5165
_diffrn_reflns_theta_full        60.01
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         3.84
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   'Lamina [1 0 1]'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.77
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1404P)²+0.7017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                3417
_reflns_number_total             4964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404864dsup1.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110320
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
B B 0.5161(3) 0.1737(2) 0.2982(3) 0.0419(9) Uani 1 1 d . . .
C1 C 0.5690(3) 0.1325(2) 0.3879(2) 0.0485(8) Uani 1 1 d . . .
H1A H 0.5205 0.1176 0.4261 0.058 Uiso 1 1 calc R . .
H1B H 0.6053 0.0859 0.3742 0.058 Uiso 1 1 calc R . .
C2 C 0.6376(3) 0.1945(2) 0.4305(3) 0.0595(10) Uani 1 1 d . . .
H2A H 0.6025 0.2306 0.4647 0.071 Uiso 1 1 calc R . .
H2B H 0.6904 0.1704 0.4685 0.071 Uiso 1 1 calc R . .
C3 C 0.6770(3) 0.2368(2) 0.3562(3) 0.0575(10) Uani 1 1 d . . .
H3A H 0.7250 0.2047 0.3309 0.069 Uiso 1 1 calc R . .
H3B H 0.7073 0.2862 0.3757 0.069 Uiso 1 1 calc R . .
C4 C 0.5875(3) 0.2510(2) 0.2905(2) 0.0469(8) Uani 1 1 d . . .
H4A H 0.6064 0.2555 0.2319 0.056 Uiso 1 1 calc R . .
H4B H 0.5540 0.2988 0.3044 0.056 Uiso 1 1 calc R . .
C5 C 0.5167(2) 0.11586(19) 0.2133(2) 0.0420(8) Uani 1 1 d . . .
H5A H 0.4864 0.1457 0.1630 0.050 Uiso 1 1 calc R . .
C6 C 0.6181(3) 0.0928(2) 0.1921(2) 0.0502(8) Uani 1 1 d . . .
H6A H 0.6548 0.1403 0.1828 0.060 Uiso 1 1 calc R . .
H6B H 0.6519 0.0657 0.2421 0.060 Uiso 1 1 calc R . .
C7 C 0.6182(3) 0.0411(2) 0.1134(3) 0.0570(9) Uani 1 1 d . . .
H7A H 0.5915 0.0700 0.0619 0.068 Uiso 1 1 calc R . .
H7B H 0.6851 0.0265 0.1060 0.068 Uiso 1 1 calc R . .
C8 C 0.5590(4) -0.0313(3) 0.1219(3) 0.0700(12) Uani 1 1 d . . .
H8A H 0.5901 -0.0634 0.1690 0.084 Uiso 1 1 calc R . .
H8B H 0.5564 -0.0616 0.0684 0.084 Uiso 1 1 calc R . .
C9 C 0.4567(4) -0.0109(3) 0.1398(3) 0.0689(12) Uani 1 1 d . . .
H9A H 0.4228 0.0150 0.0891 0.083 Uiso 1 1 calc R . .
H9B H 0.4214 -0.0589 0.1499 0.083 Uiso 1 1 calc R . .
C10 C 0.4566(3) 0.0418(2) 0.2177(3) 0.0583(10) Uani 1 1 d . . .
H10A H 0.4816 0.0126 0.2694 0.070 Uiso 1 1 calc R . .
H10B H 0.3894 0.0565 0.2240 0.070 Uiso 1 1 calc R . .
C11 C 0.4030(3) 0.1992(2) 0.3105(2) 0.0474(8) Uani 1 1 d . . .
H11A H 0.3684 0.1503 0.3210 0.057 Uiso 1 1 calc R . .
C12 C 0.3469(3) 0.2365(2) 0.2310(3) 0.0569(10) Uani 1 1 d . . .
H12A H 0.3789 0.2853 0.2180 0.068 Uiso 1 1 calc R . .
H12B H 0.3491 0.2016 0.1815 0.068 Uiso 1 1 calc R . .
C13 C 0.2415(3) 0.2533(3) 0.2428(3) 0.0751(13) Uani 1 1 d . . .
H13A H 0.2104 0.2792 0.1909 0.090 Uiso 1 1 calc R . .
H13B H 0.2075 0.2040 0.2494 0.090 Uiso 1 1 calc R . .
C14 C 0.2322(4) 0.3033(3) 0.3193(3) 0.0817(15) Uani 1 1 d . . .
H14A H 0.1635 0.3087 0.3276 0.098 Uiso 1 1 calc R . .
H14B H 0.2578 0.3552 0.3093 0.098 Uiso 1 1 calc R . .
C15 C 0.2868(4) 0.2686(3) 0.3995(3) 0.0794(14) Uani 1 1 d . . .
H15A H 0.2548 0.2203 0.4142 0.095 Uiso 1 1 calc R . .
H15B H 0.2846 0.3050 0.4477 0.095 Uiso 1 1 calc R . .
C16 C 0.3920(3) 0.2514(3) 0.3878(3) 0.0635(11) Uani 1 1 d . . .
H16A H 0.4231 0.2262 0.4402 0.076 Uiso 1 1 calc R . .
H16B H 0.4260 0.3006 0.3806 0.076 Uiso 1 1 calc R . .
Mg Mg 0.0000 0.0000 0.5000 0.0287(3) Uani 1 2 d S . .
O20 O 0.13462(15) -0.00103(12) 0.44955(13) 0.0360(5) Uani 1 1 d . . .
C21 C 0.2304(2) 0.0013(2) 0.5000(3) 0.0480(8) Uani 1 1 d . . .
H21A H 0.2390 -0.0439 0.5385 0.058 Uiso 1 1 calc R . .
H21B H 0.2373 0.0487 0.5351 0.058 Uiso 1 1 calc R . .
C22 C 0.3040(3) 0.0001(3) 0.4365(3) 0.0684(12) Uani 1 1 d . . .
H22A H 0.3267 0.0529 0.4256 0.082 Uiso 1 1 calc R . .
H22B H 0.3600 -0.0321 0.4577 0.082 Uiso 1 1 calc R . .
C23 C 0.2524(3) -0.0331(3) 0.3587(3) 0.0768(14) Uani 1 1 d . . .
H23A H 0.2563 -0.0901 0.3602 0.092 Uiso 1 1 calc R . .
H23B H 0.2800 -0.0144 0.3073 0.092 Uiso 1 1 calc R . .
C24 C 0.1492(3) -0.0069(3) 0.3576(2) 0.0561(10) Uani 1 1 d . . .
H24A H 0.1392 0.0437 0.3288 0.067 Uiso 1 1 calc R . .
H24B H 0.1045 -0.0449 0.3279 0.067 Uiso 1 1 calc R . .
O25 O -0.07240(16) -0.00166(12) 0.37505(13) 0.0381(5) Uani 1 1 d . . .
C26 C -0.1040(3) -0.0720(2) 0.3262(2) 0.0472(8) Uani 1 1 d . . .
H26A H -0.1421 -0.1057 0.3605 0.057 Uiso 1 1 calc R . .
H26B H -0.0479 -0.1014 0.3107 0.057 Uiso 1 1 calc R . .
C27 C -0.1646(3) -0.0442(2) 0.2472(3) 0.0642(11) Uani 1 1 d . . .
H27A H -0.2330 -0.0400 0.2571 0.077 Uiso 1 1 calc R . .
H27B H -0.1592 -0.0792 0.1983 0.077 Uiso 1 1 calc R . .
C28 C -0.1218(3) 0.0358(3) 0.2313(2) 0.0582(10) Uani 1 1 d . . .
H28A H -0.0638 0.0314 0.2010 0.070 Uiso 1 1 calc R . .
H28B H -0.1694 0.0692 0.1977 0.070 Uiso 1 1 calc R . .
C29 C -0.0975(3) 0.0661(2) 0.3202(2) 0.0562(10) Uani 1 1 d . . .
H29A H -0.0425 0.1021 0.3224 0.067 Uiso 1 1 calc R . .
H29B H -0.1531 0.0936 0.3394 0.067 Uiso 1 1 calc R . .
O30 O 0.00021(15) 0.12297(11) 0.49730(14) 0.0368(5) Uani 1 1 d . . .
C31 C -0.0781(3) 0.1728(2) 0.5204(3) 0.0541(9) Uani 1 1 d . . .
H31A H -0.0786 0.1743 0.5833 0.065 Uiso 1 1 calc R . .
H31B H -0.1411 0.1534 0.4942 0.065 Uiso 1 1 calc R . .
C32 C -0.0589(3) 0.2516(2) 0.4869(3) 0.0552(9) Uani 1 1 d . . .
H32A H -0.0846 0.2923 0.5221 0.066 Uiso 1 1 calc R . .
H32B H -0.0873 0.2576 0.4268 0.066 Uiso 1 1 calc R . .
C33 C 0.0505(3) 0.2541(2) 0.4942(3) 0.0686(12) Uani 1 1 d . . .
H33A H 0.0730 0.2920 0.4539 0.082 Uiso 1 1 calc R . .
H33B H 0.0779 0.2674 0.5531 0.082 Uiso 1 1 calc R . .
C34 C 0.0773(3) 0.17326(19) 0.4714(2) 0.0461(8) Uani 1 1 d . . .
H34A H 0.0814 0.1689 0.4092 0.055 Uiso 1 1 calc R . .
H34B H 0.1402 0.1588 0.5023 0.055 Uiso 1 1 calc R . .
O40 O 0.3190(3) 0.1621(3) 0.6103(4) 0.0738(13) Uani 0.70 1 d PDU A 1
C41 C 0.3349(6) 0.2353(5) 0.6510(6) 0.094(3) Uani 0.70 1 d PDU A 1
H41A H 0.2828 0.2466 0.6869 0.113 Uiso 0.70 1 calc PR A 1
H41B H 0.3358 0.2765 0.6076 0.113 Uiso 0.70 1 calc PR A 1
C42 C 0.4311(6) 0.2316(5) 0.7061(5) 0.103(3) Uani 0.70 1 d PDU A 1
H42A H 0.4651 0.2817 0.7065 0.124 Uiso 0.70 1 calc PR A 1
H42B H 0.4229 0.2168 0.7656 0.124 Uiso 0.70 1 calc PR A 1
C43 C 0.4844(5) 0.1704(6) 0.6628(9) 0.090(4) Uani 0.70 1 d PDU A 1
H43A H 0.5250 0.1938 0.6220 0.108 Uiso 0.70 1 calc PR A 1
H43B H 0.5258 0.1398 0.7053 0.108 Uiso 0.70 1 calc PR A 1
C44 C 0.4087(5) 0.1213(5) 0.6172(7) 0.064(2) Uani 0.70 1 d PDU A 1
H44A H 0.4258 0.1086 0.5595 0.077 Uiso 0.70 1 calc PR A 1
H44B H 0.4030 0.0726 0.6490 0.077 Uiso 0.70 1 calc PR A 1
O40' O 0.3289(12) 0.1388(9) 0.6456(10) 0.098(5) Uiso 0.30 1 d PDU B 2
C41' C 0.3406(12) 0.2129(10) 0.6886(13) 0.089(6) Uiso 0.30 1 d PDU B 2
H41C H 0.3439 0.2059 0.7513 0.106 Uiso 0.30 1 calc PR B 2
H41D H 0.2854 0.2469 0.6699 0.106 Uiso 0.30 1 calc PR B 2
C42' C 0.4325(13) 0.2481(9) 0.6653(15) 0.093(6) Uiso 0.30 1 d PDU B 2
H42C H 0.4203 0.2829 0.6155 0.111 Uiso 0.30 1 calc PR B 2
H42D H 0.4662 0.2771 0.7140 0.111 Uiso 0.30 1 calc PR B 2
C43' C 0.4891(10) 0.1782(13) 0.6441(18) 0.061(6) Uiso 0.30 1 d PDU B 2
H43C H 0.5392 0.1916 0.6070 0.073 Uiso 0.30 1 calc PR B 2
H43D H 0.5192 0.1523 0.6963 0.073 Uiso 0.30 1 calc PR B 2
C44' C 0.4112(16) 0.1294(13) 0.5975(16) 0.076(8) Uiso 0.30 1 d PDU B 2
H44C H 0.3957 0.1473 0.5379 0.091 Uiso 0.30 1 calc PR B 2
H44D H 0.4313 0.0747 0.5968 0.091 Uiso 0.30 1 calc PR B 2
O50 O 0.0996(7) 0.0664(5) 0.1424(4) 0.106(2) Uani 0.60 1 d PDU C 1
C51 C 0.1142(12) -0.0096(6) 0.1101(7) 0.123(4) Uani 0.60 1 d PDU C 1
H51A H 0.0519 -0.0366 0.0987 0.148 Uiso 0.60 1 calc PR C 1
H51B H 0.1559 -0.0397 0.1529 0.148 Uiso 0.60 1 calc PR C 1
C52 C 0.1602(11) -0.0026(7) 0.0301(7) 0.123(4) Uani 0.60 1 d PDU C 1
H52A H 0.1316 -0.0395 -0.0135 0.148 Uiso 0.60 1 calc PR C 1
H52B H 0.2301 -0.0124 0.0408 0.148 Uiso 0.60 1 calc PR C 1
C53 C 0.1411(14) 0.0781(8) 0.0016(7) 0.145(5) Uani 0.60 1 d PDU C 1
H53A H 0.2023 0.1061 -0.0010 0.174 Uiso 0.60 1 calc PR C 1
H53B H 0.1044 0.0789 -0.0559 0.174 Uiso 0.60 1 calc PR C 1
C54 C 0.0846(13) 0.1145(7) 0.0652(8) 0.151(5) Uani 0.60 1 d PDU C 1
H54A H 0.1072 0.1677 0.0778 0.182 Uiso 0.60 1 calc PR C 1
H54B H 0.0156 0.1162 0.0432 0.182 Uiso 0.60 1 calc PR C 1
O50' O 0.2023(11) 0.0868(10) 0.0337(10) 0.141(5) Uiso 0.40 1 d PDU D 2
C51' C 0.1332(17) 0.1290(9) 0.0787(17) 0.167(9) Uiso 0.40 1 d PDU D 2
H51C H 0.0974 0.1669 0.0403 0.200 Uiso 0.40 1 calc PR D 2
H51D H 0.1659 0.1566 0.1288 0.200 Uiso 0.40 1 calc PR D 2
C52' C 0.0656(11) 0.0675(12) 0.1069(14) 0.107(6) Uiso 0.40 1 d PDU D 2
H52C H 0.0279 0.0861 0.1524 0.128 Uiso 0.40 1 calc PR D 2
H52D H 0.0219 0.0468 0.0585 0.128 Uiso 0.40 1 calc PR D 2
C53' C 0.1417(15) 0.0106(13) 0.1397(12) 0.130(7) Uiso 0.40 1 d PDU D 2
H53C H 0.1802 0.0295 0.1922 0.156 Uiso 0.40 1 calc PR D 2
H53D H 0.1137 -0.0402 0.1512 0.156 Uiso 0.40 1 calc PR D 2
C54' C 0.1999(18) 0.0074(11) 0.0655(17) 0.175(9) Uiso 0.40 1 d PDU D 2
H54C H 0.2657 -0.0114 0.0840 0.211 Uiso 0.40 1 calc PR D 2
H54D H 0.1695 -0.0274 0.0205 0.211 Uiso 0.40 1 calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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
C5 B C11 109.9(3) . .
C5 B C1 112.0(3) . .
C11 B C1 110.4(3) . .
C5 B C4 111.4(3) . .
C11 B C4 112.0(3) . .
C1 B C4 100.9(3) . .
C2 C1 B 105.2(3) . .
C3 C2 C1 105.1(3) . .
C2 C3 C4 104.5(3) . .
C3 C4 B 105.5(3) . .
C10 C5 C6 108.3(3) . .
C10 C5 B 114.4(3) . .
C6 C5 B 114.4(3) . .
C7 C6 C5 114.1(3) . .
C8 C7 C6 111.4(4) . .
C7 C8 C9 110.9(4) . .
C10 C9 C8 111.7(4) . .
C9 C10 C5 114.4(3) . .
C16 C11 C12 107.9(3) . .
C16 C11 B 115.2(3) . .
C12 C11 B 114.8(3) . .
C13 C12 C11 113.0(3) . .
C14 C13 C12 112.1(4) . .
C13 C14 C15 110.9(4) . .
C14 C15 C16 112.2(4) . .
C15 C16 C11 113.1(4) . .
O25 Mg O25 180.0 3_556 .
O25 Mg O20 90.34(8) 3_556 3_556
O25 Mg O20 89.66(8) . 3_556
O25 Mg O20 89.66(8) 3_556 .
O25 Mg O20 90.34(8) . .
O20 Mg O20 180.0 3_556 .
O25 Mg O30 89.81(8) 3_556 3_556
O25 Mg O30 90.19(8) . 3_556
O20 Mg O30 89.87(8) 3_556 3_556
O20 Mg O30 90.13(8) . 3_556
O25 Mg O30 90.19(8) 3_556 .
O25 Mg O30 89.81(8) . .
O20 Mg O30 90.13(8) 3_556 .
O20 Mg O30 89.87(8) . .
O30 Mg O30 180.00(12) 3_556 .
C21 O20 C24 108.0(3) . .
C21 O20 Mg 125.98(19) . .
C24 O20 Mg 126.0(2) . .
O20 C21 C22 106.8(3) . .
C23 C22 C21 104.3(3) . .
C22 C23 C24 105.8(4) . .
O20 C24 C23 104.1(3) . .
C29 O25 C26 108.3(2) . .
C29 O25 Mg 126.30(18) . .
C26 O25 Mg 125.35(18) . .
O25 C26 C27 105.8(3) . .
C26 C27 C28 103.3(3) . .
C29 C28 C27 102.4(3) . .
O25 C29 C28 106.4(3) . .
C31 O30 C34 107.9(2) . .
C31 O30 Mg 125.40(19) . .
C34 O30 Mg 126.68(18) . .
O30 C31 C32 106.3(3) . .
C31 C32 C33 102.5(3) . .
C34 C33 C32 103.4(3) . .
O30 C34 C33 105.9(3) . .
C41 O40 C44 108.3(4) . .
O40 C41 C42 107.6(5) . .
C43 C42 C41 102.9(5) . .
C44 C43 C42 105.2(5) . .
O40 C44 C43 109.1(5) . .
C41' O40' C44' 106.7(8) . .
O40' C41' C42' 107.4(8) . .
C43' C42' C41' 102.2(8) . .
C44' C43' C42' 101.0(9) . .
O40' C44' C43' 104.9(9) . .
C51 O50 C54 103.9(7) . .
O50 C51 C52 108.6(7) . .
C51 C52 C53 104.7(6) . .
C54 C53 C52 106.8(6) . .
O50 C54 C53 106.2(7) . .
C51' O50' C54' 105.3(8) . .
O50' C51' C52' 104.9(9) . .
C53' C52' C51' 96.9(9) . .
C54' C53' C52' 100.6(9) . .
O50' C54' C53' 105.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B C5 1.655(5) .
B C11 1.659(5) .
B C1 1.663(5) .
B C4 1.668(5) .
C1 C2 1.530(6) .
C2 C3 1.519(6) .
C3 C4 1.538(5) .
C5 C10 1.526(5) .
C5 C6 1.532(5) .
C6 C7 1.515(5) .
C7 C8 1.503(6) .
C8 C9 1.517(7) .
C9 C10 1.515(6) .
C11 C16 1.522(6) .
C11 C12 1.528(5) .
C12 C13 1.520(6) .
C13 C14 1.487(7) .
C14 C15 1.509(7) .
C15 C16 1.520(6) .
Mg O25 2.089(2) 3_556
Mg O25 2.089(2) .
Mg O20 2.104(2) 3_556
Mg O20 2.104(2) .
Mg O30 2.113(2) 3_556
Mg O30 2.113(2) .
O20 C21 1.466(4) .
O20 C24 1.472(4) .
C21 C22 1.498(5) .
C22 C23 1.454(7) .
C23 C24 1.499(6) .
O25 C29 1.462(4) .
O25 C26 1.469(4) .
C26 C27 1.490(5) .
C27 C28 1.528(6) .
C28 C29 1.483(5) .
O30 C31 1.459(4) .
O30 C34 1.466(4) .
C31 C32 1.485(5) .
C32 C33 1.509(6) .
C33 C34 1.490(5) .
O40 C41 1.415(7) .
O40 C44 1.420(7) .
C41 C42 1.506(8) .
C42 C43 1.489(8) .
C43 C44 1.466(7) .
O40' C41' 1.440(9) .
O40' C44' 1.442(9) .
C41' C42' 1.492(9) .
C42' C43' 1.491(10) .
C43' C44' 1.490(10) .
O50 C51 1.422(8) .
O50 C54 1.455(8) .
C51 C52 1.467(8) .
C52 C53 1.470(9) .
C53 C54 1.469(9) .
O50' C51' 1.444(9) .
O50' C54' 1.453(9) .
C51' C52' 1.509(10) .
C52' C53' 1.487(10) .
C53' C54' 1.483(10) .
