#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:46:45 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/58/7235802.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_7235802
loop_
_publ_author_name
'Nelson, Emily G.'
'Brody, Scott I.'
'Kampf, Jeff W.'
'Bartlett, Bart M.'
_publ_section_title
;
 A magnesium tetraphenylaluminate battery electrolyte exhibits a wide
 electrochemical potential window and reduces stainless steel corrosion
;
_journal_issue                   43
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              18194
_journal_paper_doi               10.1039/C4TA04625K
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C60 H78 Cl2 Mg4 O12'
_chemical_formula_sum            'C60 H78 Cl2 Mg4 O12'
_chemical_formula_weight         1159.36
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 102.113(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8707(7)
_cell_length_b                   19.0698(4)
_cell_length_c                   12.8991(7)
_cell_measurement_reflns_used    46672
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      2.30
_cell_volume                     3095.5(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_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      250(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            75202
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         4.64
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.6604
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         5663
_refine_ls_number_restraints     448
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0343
_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)+(0.0478P)²+0.8349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                5345
_reflns_number_total             5663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta04625k2.cif
_cod_data_source_block           en5153
_cod_original_cell_volume        3095.5(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7235802
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
Cl1 Cl 0.44293(2) 0.263032(16) 0.76624(2) 0.05689(8) Uani 1 1 d . A .
Mg1 Mg 0.38831(2) 0.199014(17) 0.61059(2) 0.03554(8) Uani 1 1 d . . .
Mg2 Mg 0.48102(2) 0.052271(16) 0.58500(2) 0.03114(7) Uani 1 1 d . . .
O1 O 0.3989(2) 0.28140(15) 0.5060(2) 0.0486(9) Uani 0.3653(1) 1 d PDU A 1
C1 C 0.3762(4) 0.2689(2) 0.3893(3) 0.0586(12) Uani 0.3653(1) 1 d PDU A 1
H1A H 0.4245 0.2333 0.3714 0.070 Uiso 0.3653(1) 1 calc PR A 1
H1B H 0.3030 0.2527 0.3646 0.070 Uiso 0.3653(1) 1 calc PR A 1
C2 C 0.3926(5) 0.3376(3) 0.3387(4) 0.0846(17) Uani 0.3653(1) 1 d PDU A 1
H2A H 0.3281 0.3663 0.3253 0.102 Uiso 0.3653(1) 1 calc PR A 1
H2B H 0.4177 0.3313 0.2726 0.102 Uiso 0.3653(1) 1 calc PR A 1
C3 C 0.4780(4) 0.3677(3) 0.4264(4) 0.0949(16) Uani 0.3653(1) 1 d PDU A 1
H3A H 0.4862 0.4183 0.4177 0.114 Uiso 0.3653(1) 1 calc PR A 1
H3B H 0.5466 0.3446 0.4296 0.114 Uiso 0.3653(1) 1 calc PR A 1
C4 C 0.4335(5) 0.3513(3) 0.5231(4) 0.0805(18) Uani 0.3653(1) 1 d PDU A 1
H4A H 0.4883 0.3556 0.5882 0.097 Uiso 0.3653(1) 1 calc PR A 1
H4B H 0.3742 0.3826 0.5278 0.097 Uiso 0.3653(1) 1 calc PR A 1
O1A O 0.3989(3) 0.28236(16) 0.4999(2) 0.0467(9) Uani 0.4146(2) 1 d PDU A 2
C1A C 0.3528(5) 0.2791(3) 0.3902(4) 0.0805(17) Uani 0.4146(2) 1 d PDU A 2
H1C H 0.2768 0.2903 0.3770 0.097 Uiso 0.4146(2) 1 calc PR A 2
H1D H 0.3618 0.2325 0.3616 0.097 Uiso 0.4146(2) 1 calc PR A 2
C2A C 0.4130(6) 0.3337(3) 0.3415(4) 0.0915(19) Uani 0.4146(2) 1 d PDU A 2
H2C H 0.3715 0.3504 0.2734 0.110 Uiso 0.4146(2) 1 calc PR A 2
H2D H 0.4813 0.3155 0.3312 0.110 Uiso 0.4146(2) 1 calc PR A 2
C3A C 0.4280(4) 0.3911(2) 0.4252(3) 0.0714(12) Uani 0.4146(2) 1 d PDU A 2
H3C H 0.4852 0.4235 0.4177 0.086 Uiso 0.4146(2) 1 calc PR A 2
H3D H 0.3624 0.4176 0.4230 0.086 Uiso 0.4146(2) 1 calc PR A 2
C4A C 0.4572(4) 0.3481(2) 0.5236(4) 0.0592(12) Uani 0.4146(2) 1 d PDU A 2
H4C H 0.5340 0.3394 0.5412 0.071 Uiso 0.4146(2) 1 calc PR A 2
H4D H 0.4367 0.3720 0.5834 0.071 Uiso 0.4146(2) 1 calc PR A 2
O1B O 0.3953(6) 0.2823(3) 0.5086(6) 0.058(2) Uani 0.2202(2) 1 d PDU A 3
C1B C 0.3889(7) 0.2786(4) 0.3980(7) 0.067(2) Uani 0.2202(2) 1 d PDU A 3
H1E H 0.3153 0.2857 0.3599 0.080 Uiso 0.2202(2) 1 calc PR A 3
H1F H 0.4125 0.2324 0.3788 0.080 Uiso 0.2202(2) 1 calc PR A 3
C2B C 0.4593(8) 0.3350(4) 0.3692(6) 0.080(2) Uani 0.2202(2) 1 d PDU A 3
H2E H 0.4326 0.3520 0.2968 0.097 Uiso 0.2202(2) 1 calc PR A 3
H2F H 0.5324 0.3183 0.3758 0.097 Uiso 0.2202(2) 1 calc PR A 3
C3B C 0.4523(8) 0.3913(4) 0.4505(6) 0.083(2) Uani 0.2202(2) 1 d PDU A 3
H3E H 0.5148 0.4220 0.4625 0.100 Uiso 0.2202(2) 1 calc PR A 3
H3F H 0.3880 0.4198 0.4289 0.100 Uiso 0.2202(2) 1 calc PR A 3
C4B C 0.4484(10) 0.3487(4) 0.5464(7) 0.076(3) Uani 0.2202(2) 1 d PDU A 3
H4E H 0.5204 0.3398 0.5872 0.091 Uiso 0.2202(2) 1 calc PR A 3
H4F H 0.4084 0.3735 0.5919 0.091 Uiso 0.2202(2) 1 calc PR A 3
O2 O 0.22282(16) 0.22351(11) 0.56941(19) 0.0428(6) Uani 0.4376(1) 1 d PDU A 1
C5 C 0.1704(3) 0.27644(19) 0.6005(4) 0.0728(12) Uani 0.4376(1) 1 d PDU A 1
H5A H 0.1556 0.3113 0.5434 0.087 Uiso 0.4376(1) 1 calc PR A 1
H5B H 0.2159 0.2988 0.6621 0.087 Uiso 0.4376(1) 1 calc PR A 1
C6 C 0.0720(3) 0.2567(3) 0.6281(4) 0.0916(14) Uani 0.4376(1) 1 d PDU A 1
H6A H 0.0146 0.2883 0.5948 0.110 Uiso 0.4376(1) 1 calc PR A 1
H6B H 0.0784 0.2582 0.7051 0.110 Uiso 0.4376(1) 1 calc PR A 1
C7 C 0.0500(3) 0.1819(3) 0.5866(4) 0.0903(15) Uani 0.4376(1) 1 d PDU A 1
H7A H 0.0545 0.1487 0.6454 0.108 Uiso 0.4376(1) 1 calc PR A 1
H7B H -0.0208 0.1785 0.5405 0.108 Uiso 0.4376(1) 1 calc PR A 1
C8 C 0.1350(3) 0.16748(19) 0.5255(3) 0.0506(9) Uani 0.4376(1) 1 d PDU A 1
H8A H 0.1078 0.1736 0.4492 0.061 Uiso 0.4376(1) 1 calc PR A 1
H8B H 0.1628 0.1198 0.5388 0.061 Uiso 0.4376(1) 1 calc PR A 1
O2A O 0.2234(2) 0.20954(18) 0.5675(3) 0.0459(9) Uani 0.3391(2) 1 d PDU A 2
C5A C 0.1851(4) 0.2862(2) 0.5825(5) 0.0560(12) Uani 0.3391(2) 1 d PDU A 2
H5C H 0.2290 0.3082 0.6454 0.067 Uiso 0.3391(2) 1 calc PR A 2
H5D H 0.1874 0.3152 0.5203 0.067 Uiso 0.3391(2) 1 calc PR A 2
C6A C 0.0722(4) 0.2764(3) 0.5959(5) 0.0725(15) Uani 0.3391(2) 1 d PDU A 2
H6C H 0.0214 0.2941 0.5340 0.087 Uiso 0.3391(2) 1 calc PR A 2
H6D H 0.0605 0.3006 0.6595 0.087 Uiso 0.3391(2) 1 calc PR A 2
C7A C 0.0616(3) 0.1977(3) 0.6066(4) 0.0659(14) Uani 0.3391(2) 1 d PDU A 2
H7C H 0.0821 0.1829 0.6809 0.079 Uiso 0.3391(2) 1 calc PR A 2
H7D H -0.0112 0.1821 0.5773 0.079 Uiso 0.3391(2) 1 calc PR A 2
C8A C 0.1346(4) 0.1715(3) 0.5454(5) 0.0635(17) Uani 0.3391(2) 1 d PDU A 2
H8C H 0.1508 0.1222 0.5628 0.076 Uiso 0.3391(2) 1 calc PR A 2
H8D H 0.1026 0.1748 0.4696 0.076 Uiso 0.3391(2) 1 calc PR A 2
O2B O 0.2376(5) 0.2192(3) 0.5619(7) 0.0624(18) Uani 0.2234(2) 1 d PDU A 3
C5B C 0.1931(6) 0.2966(4) 0.5572(8) 0.076(2) Uani 0.2234(2) 1 d PDU A 3
H5E H 0.2342 0.3257 0.6140 0.092 Uiso 0.2234(2) 1 calc PR A 3
H5F H 0.1931 0.3186 0.4886 0.092 Uiso 0.2234(2) 1 calc PR A 3
C6B C 0.0813(7) 0.2847(5) 0.5729(10) 0.092(3) Uani 0.2234(2) 1 d PDU A 3
H6E H 0.0297 0.3074 0.5161 0.111 Uiso 0.2234(2) 1 calc PR A 3
H6F H 0.0730 0.3042 0.6410 0.111 Uiso 0.2234(2) 1 calc PR A 3
C7B C 0.0638(6) 0.2058(5) 0.5707(9) 0.100(3) Uani 0.2234(2) 1 d PDU A 3
H7E H 0.0671 0.1871 0.6421 0.120 Uiso 0.2234(2) 1 calc PR A 3
H7F H -0.0047 0.1932 0.5252 0.120 Uiso 0.2234(2) 1 calc PR A 3
C8B C 0.1514(6) 0.1812(5) 0.5270(9) 0.069(2) Uani 0.2234(2) 1 d PDU A 3
H8E H 0.1661 0.1320 0.5469 0.083 Uiso 0.2234(2) 1 calc PR A 3
H8F H 0.1323 0.1838 0.4494 0.083 Uiso 0.2234(2) 1 calc PR A 3
O3 O 0.36047(5) 0.09850(4) 0.63757(5) 0.03698(16) Uani 1 1 d . A .
O4 O 0.51084(5) 0.15233(4) 0.56355(5) 0.03779(16) Uani 1 1 d . A .
O5 O 0.5420(2) 0.01899(15) 0.7376(2) 0.0480(8) Uani 0.3667(1) 1 d PDU B 1
C21 C 0.6117(4) 0.0641(3) 0.8094(3) 0.0693(14) Uani 0.3667(1) 1 d PDU B 1
H21A H 0.6800 0.0675 0.7877 0.083 Uiso 0.3667(1) 1 calc PR B 1
H21B H 0.5808 0.1112 0.8066 0.083 Uiso 0.3667(1) 1 calc PR B 1
C22 C 0.6288(4) 0.0375(3) 0.9177(4) 0.0889(18) Uani 0.3667(1) 1 d PDU B 1
H22A H 0.6108 0.0729 0.9662 0.107 Uiso 0.3667(1) 1 calc PR B 1
H22B H 0.7026 0.0226 0.9432 0.107 Uiso 0.3667(1) 1 calc PR B 1
C23 C 0.5529(7) -0.0247(3) 0.9066(4) 0.156(3) Uani 0.3667(1) 1 d PDU B 1
H23A H 0.5861 -0.0640 0.9502 0.187 Uiso 0.3667(1) 1 calc PR B 1
H23B H 0.4876 -0.0116 0.9296 0.187 Uiso 0.3667(1) 1 calc PR B 1
C24 C 0.5280(5) -0.0450(3) 0.7912(4) 0.0751(17) Uani 0.3667(1) 1 d PDU B 1
H24A H 0.5769 -0.0813 0.7767 0.090 Uiso 0.3667(1) 1 calc PR B 1
H24B H 0.4549 -0.0622 0.7697 0.090 Uiso 0.3667(1) 1 calc PR B 1
O5A O 0.5370(4) 0.0302(2) 0.7437(3) 0.0448(11) Uani 0.3015(2) 1 d PDU C 2
C21A C 0.5836(6) 0.0837(3) 0.8172(4) 0.0689(19) Uani 0.3015(2) 1 d PDU C 2
H21C H 0.5380 0.1253 0.8116 0.083 Uiso 0.3015(2) 1 calc PR C 2
H21D H 0.6540 0.0974 0.8064 0.083 Uiso 0.3015(2) 1 calc PR C 2
C22A C 0.5908(7) 0.0461(3) 0.9240(4) 0.090(2) Uani 0.3015(2) 1 d PDU C 2
H22C H 0.5242 0.0501 0.9489 0.108 Uiso 0.3015(2) 1 calc PR C 2
H22D H 0.6492 0.0648 0.9784 0.108 Uiso 0.3015(2) 1 calc PR C 2
C23A C 0.6129(4) -0.0323(3) 0.8947(4) 0.0619(14) Uani 0.3015(2) 1 d PDU C 2
H23C H 0.6814 -0.0386 0.8741 0.074 Uiso 0.3015(2) 1 calc PR C 2
H23D H 0.6048 -0.0661 0.9497 0.074 Uiso 0.3015(2) 1 calc PR C 2
C24A C 0.5221(6) -0.0313(3) 0.8041(5) 0.0619(18) Uani 0.3015(2) 1 d PDU C 2
H24C H 0.4550 -0.0283 0.8285 0.074 Uiso 0.3015(2) 1 calc PR C 2
H24D H 0.5211 -0.0737 0.7611 0.074 Uiso 0.3015(2) 1 calc PR C 2
O5B O 0.5457(4) 0.0198(2) 0.7459(3) 0.0465(12) Uani 0.3317(2) 1 d PDU D 3
C21B C 0.5884(6) 0.0717(3) 0.8247(5) 0.0642(18) Uani 0.3317(2) 1 d PDU D 3
H21E H 0.5347 0.0892 0.8620 0.077 Uiso 0.3317(2) 1 calc PR D 3
H21F H 0.6207 0.1112 0.7943 0.077 Uiso 0.3317(2) 1 calc PR D 3
C22B C 0.6717(4) 0.0259(3) 0.8959(4) 0.0839(17) Uani 0.3317(2) 1 d PDU D 3
H22E H 0.6845 0.0431 0.9691 0.101 Uiso 0.3317(2) 1 calc PR D 3
H22F H 0.7388 0.0276 0.8716 0.101 Uiso 0.3317(2) 1 calc PR D 3
C23B C 0.6306(5) -0.0482(3) 0.8907(4) 0.0707(16) Uani 0.3317(2) 1 d PDU D 3
H23E H 0.6839 -0.0816 0.8768 0.085 Uiso 0.3317(2) 1 calc PR D 3
H23F H 0.6088 -0.0614 0.9564 0.085 Uiso 0.3317(2) 1 calc PR D 3
C24B C 0.5408(6) -0.0444(3) 0.8030(5) 0.0619(17) Uani 0.3317(2) 1 d PDU D 3
H24E H 0.4747 -0.0460 0.8292 0.074 Uiso 0.3317(2) 1 calc PR D 3
H24F H 0.5417 -0.0845 0.7556 0.074 Uiso 0.3317(2) 1 calc PR D 3
O6 O 0.59944(5) -0.00056(4) 0.54020(5) 0.03704(16) Uani 1 1 d . . .
C9 C 0.30199(7) 0.06867(5) 0.70009(8) 0.0367(2) Uani 1 1 d . . .
C10 C 0.28138(9) 0.10386(6) 0.78842(8) 0.0472(3) Uani 1 1 d . A .
H10A H 0.3096 0.1489 0.8051 0.057 Uiso 1 1 calc R . .
C11 C 0.21984(10) 0.07300(8) 0.85155(10) 0.0580(3) Uani 1 1 d . . .
H11A H 0.2059 0.0976 0.9103 0.070 Uiso 1 1 calc R A .
C12 C 0.17883(10) 0.00717(8) 0.82979(10) 0.0606(3) Uani 1 1 d . A .
H12A H 0.1371 -0.0134 0.8733 0.073 Uiso 1 1 calc R . .
C13 C 0.19912(10) -0.02869(7) 0.74374(11) 0.0602(3) Uani 1 1 d . . .
H13A H 0.1716 -0.0741 0.7288 0.072 Uiso 1 1 calc R A .
C14 C 0.26001(9) 0.00169(6) 0.67885(10) 0.0495(3) Uani 1 1 d . A .
H14A H 0.2730 -0.0232 0.6200 0.059 Uiso 1 1 calc R . .
C15 C 0.59672(7) 0.18288(5) 0.53911(8) 0.0360(2) Uani 1 1 d . . .
C16 C 0.62466(10) 0.17020(7) 0.44259(9) 0.0521(3) Uani 1 1 d . A .
H16A H 0.5831 0.1398 0.3933 0.063 Uiso 1 1 calc R . .
C17 C 0.71356(11) 0.20202(8) 0.41826(11) 0.0663(4) Uani 1 1 d . . .
H17A H 0.7317 0.1928 0.3527 0.080 Uiso 1 1 calc R A .
C18 C 0.77500(10) 0.24655(8) 0.48838(12) 0.0647(4) Uani 1 1 d . A .
H18A H 0.8343 0.2687 0.4709 0.078 Uiso 1 1 calc R . .
C19 C 0.74907(11) 0.25853(8) 0.58427(13) 0.0668(4) Uani 1 1 d . . .
H19A H 0.7918 0.2884 0.6335 0.080 Uiso 1 1 calc R A .
C20 C 0.66066(9) 0.22717(7) 0.61002(10) 0.0512(3) Uani 1 1 d . A .
H20A H 0.6440 0.2361 0.6763 0.061 Uiso 1 1 calc R . .
C25 C 0.69672(7) -0.01740(5) 0.59739(8) 0.0362(2) Uani 1 1 d . A .
C26 C 0.71578(9) -0.08287(7) 0.64347(10) 0.0525(3) Uani 1 1 d . . .
H26A H 0.6602 -0.1157 0.6355 0.063 Uiso 1 1 calc R A .
C27 C 0.81493(11) -0.10084(8) 0.70090(12) 0.0664(4) Uani 1 1 d . A .
H27A H 0.8259 -0.1455 0.7322 0.080 Uiso 1 1 calc R . .
C28 C 0.89766(10) -0.05441(8) 0.71287(11) 0.0633(4) Uani 1 1 d . . .
H28A H 0.9655 -0.0670 0.7514 0.076 Uiso 1 1 calc R A .
C29 C 0.87992(10) 0.01074(8) 0.66771(12) 0.0610(4) Uani 1 1 d . A .
H29A H 0.9363 0.0430 0.6755 0.073 Uiso 1 1 calc R . .
C30 C 0.78035(9) 0.02991(6) 0.61080(10) 0.0493(3) Uani 1 1 d . . .
H30A H 0.7695 0.0751 0.5812 0.059 Uiso 1 1 calc R A .
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'
Cl Cl 0.3639 0.7018 '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
O2B Mg1 O3 92.48(19) . .
O2B Mg1 O4 141.3(3) . .
O3 Mg1 O4 78.95(3) . .
O2B Mg1 O1B 79.5(3) . .
O3 Mg1 O1B 151.53(19) . .
O4 Mg1 O1B 90.4(2) . .
O2B Mg1 O2A 6.9(3) . .
O3 Mg1 O2A 85.93(10) . .
O4 Mg1 O2A 141.21(12) . .
O1B Mg1 O2A 86.2(2) . .
O2B Mg1 O1 80.7(2) . .
O3 Mg1 O1 150.72(8) . .
O4 Mg1 O1 88.66(9) . .
O1B Mg1 O1 1.7(3) . .
O2A Mg1 O1 87.50(14) . .
O2B Mg1 O2 4.4(3) . .
O3 Mg1 O2 92.71(6) . .
O4 Mg1 O2 145.63(7) . .
O1B Mg1 O2 81.3(2) . .
O2A Mg1 O2 7.15(12) . .
O1 Mg1 O2 82.65(11) . .
O2B Mg1 O1A 80.7(2) . .
O3 Mg1 O1A 149.47(8) . .
O4 Mg1 O1A 87.95(10) . .
O1B Mg1 O1A 2.7(3) . .
O2A Mg1 O1A 87.40(14) . .
O1 Mg1 O1A 1.26(13) . .
O2 Mg1 O1A 82.67(11) . .
O2B Mg1 Cl1 105.9(2) . .
O3 Mg1 Cl1 112.72(2) . .
O4 Mg1 Cl1 112.21(2) . .
O1B Mg1 Cl1 95.75(18) . .
O2A Mg1 Cl1 106.58(11) . .
O1 Mg1 Cl1 96.50(7) . .
O2 Mg1 Cl1 101.81(6) . .
O1A Mg1 Cl1 97.74(8) . .
O2B Mg1 Mg2 121.74(19) . .
O3 Mg1 Mg2 40.08(2) . .
O4 Mg1 Mg2 38.90(2) . .
O1B Mg1 Mg2 123.8(2) . .
O2A Mg1 Mg2 116.93(9) . .
O1 Mg1 Mg2 122.17(9) . .
O2 Mg1 Mg2 124.01(6) . .
O1A Mg1 Mg2 121.14(9) . .
Cl1 Mg1 Mg2 120.924(15) . .
O4 Mg2 O6 116.65(3) . 3_656
O4 Mg2 O6 105.20(3) . .
O6 Mg2 O6 79.34(3) 3_656 .
O4 Mg2 O3 79.12(3) . .
O6 Mg2 O3 100.56(3) 3_656 .
O6 Mg2 O3 175.27(3) . .
O4 Mg2 O5 112.63(8) . .
O6 Mg2 O5 130.72(8) 3_656 .
O6 Mg2 O5 87.73(9) . .
O3 Mg2 O5 88.81(9) . .
O4 Mg2 O5B 111.37(12) . .
O6 Mg2 O5B 131.99(12) 3_656 .
O6 Mg2 O5B 88.28(13) . .
O3 Mg2 O5B 88.33(13) . .
O5 Mg2 O5B 1.28(17) . .
O4 Mg2 O5A 107.34(12) . .
O6 Mg2 O5A 135.85(12) 3_656 .
O6 Mg2 O5A 93.14(13) . .
O3 Mg2 O5A 83.63(14) . .
O5 Mg2 O5A 6.68(16) . .
O5B Mg2 O5A 5.6(2) . .
O4 Mg2 Mg2 117.45(3) . 3_656
O6 Mg2 Mg2 39.94(2) 3_656 3_656
O6 Mg2 Mg2 39.401(19) . 3_656
O3 Mg2 Mg2 140.30(3) . 3_656
O5 Mg2 Mg2 113.30(9) . 3_656
O5B Mg2 Mg2 114.36(13) . 3_656
O5A Mg2 Mg2 119.95(12) . 3_656
O4 Mg2 Mg1 39.72(2) . .
O6 Mg2 Mg1 112.92(2) 3_656 .
O6 Mg2 Mg1 144.93(3) . .
O3 Mg2 Mg1 39.43(2) . .
O5 Mg2 Mg1 104.80(8) . .
O5B Mg2 Mg1 103.71(13) . .
O5A Mg2 Mg1 98.12(12) . .
Mg2 Mg2 Mg1 141.830(17) 3_656 .
C4 O1 C1 107.3(3) . .
C4 O1 Mg1 132.1(3) . .
C1 O1 Mg1 120.3(2) . .
C2 C1 O1 106.5(3) . .
C1 C2 C3 98.8(4) . .
C2 C3 C4 101.3(4) . .
O1 C4 C3 103.2(4) . .
C1A O1A C4A 109.6(3) . .
C1A O1A Mg1 123.9(3) . .
C4A O1A Mg1 126.5(2) . .
O1A C1A C2A 104.0(4) . .
C1A C2A C3A 101.6(4) . .
C4A C3A C2A 100.3(4) . .
O1A C4A C3A 105.5(3) . .
C1B O1B C4B 107.6(7) . .
C1B O1B Mg1 126.9(5) . .
C4B O1B Mg1 121.8(5) . .
O1B C1B C2B 107.7(7) . .
C1B C2B C3B 102.1(7) . .
C4B C3B C2B 101.9(6) . .
O1B C4B C3B 106.7(7) . .
C5 O2 C8 104.7(2) . .
C5 O2 Mg1 129.6(2) . .
C8 O2 Mg1 123.05(18) . .
O2 C5 C6 114.0(3) . .
C5 C6 C7 105.4(4) . .
C8 C7 C6 104.7(4) . .
C7 C8 O2 103.6(3) . .
C8A O2A C5A 104.8(3) . .
C8A O2A Mg1 141.5(3) . .
C5A O2A Mg1 112.7(2) . .
C6A C5A O2A 103.5(4) . .
C5A C6A C7A 103.9(4) . .
C8A C7A C6A 102.3(4) . .
O2A C8A C7A 108.9(5) . .
C8B O2B C5B 103.2(6) . .
C8B O2B Mg1 135.1(5) . .
C5B O2B Mg1 121.7(4) . .
C6B C5B O2B 101.6(6) . .
C5B C6B C7B 106.7(6) . .
C8B C7B C6B 101.8(7) . .
O2B C8B C7B 110.9(8) . .
C9 O3 Mg1 131.10(6) . .
C9 O3 Mg2 125.77(6) . .
Mg1 O3 Mg2 100.49(3) . .
C15 O4 Mg2 130.12(6) . .
C15 O4 Mg1 127.89(6) . .
Mg2 O4 Mg1 101.38(3) . .
C21 O5 C24 108.9(3) . .
C21 O5 Mg2 119.6(3) . .
C24 O5 Mg2 131.5(3) . .
C22 C21 O5 111.0(4) . .
C21 C22 C23 102.4(4) . .
C24 C23 C22 107.0(4) . .
O5 C24 C23 103.7(4) . .
C24A O5A C21A 107.8(4) . .
C24A O5A Mg2 130.0(3) . .
C21A O5A Mg2 121.3(3) . .
O5A C21A C22A 101.4(4) . .
C21A C22A C23A 101.9(4) . .
C24A C23A C22A 91.4(4) . .
C23A C24A O5A 105.5(5) . .
C24B O5B C21B 106.0(4) . .
C24B O5B Mg2 133.5(3) . .
C21B O5B Mg2 119.6(3) . .
O5B C21B C22B 98.4(4) . .
C21B C22B C23B 108.3(4) . .
C24B C23B C22B 101.7(4) . .
C23B C24B O5B 109.4(5) . .
C25 O6 Mg2 126.19(6) . 3_656
C25 O6 Mg2 129.30(6) . .
Mg2 O6 Mg2 100.66(3) 3_656 .
O3 C9 C14 121.01(10) . .
O3 C9 C10 120.97(9) . .
C14 C9 C10 118.02(10) . .
C11 C10 C9 120.50(11) . .
C12 C11 C10 120.95(12) . .
C11 C12 C13 119.46(12) . .
C12 C13 C14 120.42(12) . .
C13 C14 C9 120.63(11) . .
O4 C15 C20 120.94(9) . .
O4 C15 C16 121.04(9) . .
C20 C15 C16 118.02(10) . .
C15 C16 C17 120.51(12) . .
C18 C17 C16 120.83(13) . .
C17 C18 C19 119.08(12) . .
C18 C19 C20 120.91(13) . .
C15 C20 C19 120.63(12) . .
O6 C25 C26 120.64(9) . .
O6 C25 C30 121.27(9) . .
C26 C25 C30 118.08(10) . .
C27 C26 C25 121.11(12) . .
C28 C27 C26 120.71(13) . .
C27 C28 C29 118.83(11) . .
C28 C29 C30 121.15(12) . .
C29 C30 C25 120.11(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Mg1 2.3288(4) .
Mg1 O2B 1.948(6) .
Mg1 O3 1.9939(8) .
Mg1 O4 2.0123(7) .
Mg1 O1B 2.076(7) .
Mg1 O2A 2.088(3) .
Mg1 O1 2.093(3) .
Mg1 O2 2.136(2) .
Mg1 O1A 2.160(3) .
Mg1 Mg2 3.0869(4) .
Mg2 O4 1.9773(7) .
Mg2 O6 1.9877(7) 3_656
Mg2 O6 2.0104(7) .
Mg2 O3 2.0214(7) .
Mg2 O5 2.060(3) .
Mg2 O5B 2.158(4) .
Mg2 O5A 2.066(4) .
Mg2 Mg2 3.0775(6) 3_656
O1 C4 1.409(6) .
O1 C1 1.492(4) .
C1 C2 1.497(6) .
C2 C3 1.516(7) .
C3 C4 1.511(8) .
O1A C1A 1.416(5) .
O1A C4A 1.460(5) .
C1A C2A 1.510(7) .
C2A C3A 1.522(7) .
C3A C4A 1.493(6) .
O1B C1B 1.413(10) .
O1B C4B 1.474(9) .
C1B C2B 1.503(10) .
C2B C3B 1.518(9) .
C3B C4B 1.489(10) .
O2 C5 1.322(4) .
O2 C8 1.572(4) .
C5 C6 1.437(5) .
C6 C7 1.528(6) .
C7 C8 1.502(6) .
O2A C8A 1.333(5) .
O2A C5A 1.569(6) .
C5A C6A 1.510(6) .
C6A C7A 1.515(7) .
C7A C8A 1.438(7) .
O2B C8B 1.322(9) .
O2B C5B 1.580(8) .
C5B C6B 1.512(10) .
C6B C7B 1.521(10) .
C7B C8B 1.441(10) .
O3 C9 1.3399(12) .
O4 C15 1.3441(12) .
O5 C21 1.433(5) .
O5 C24 1.432(6) .
C21 C22 1.458(6) .
C22 C23 1.524(6) .
C23 C24 1.506(6) .
O5A C24A 1.442(7) .
O5A C21A 1.436(6) .
C21A C22A 1.539(7) .
C22A C23A 1.583(7) .
C23A C24A 1.470(7) .
O5B C24B 1.436(7) .
O5B C21B 1.443(7) .
C21B C22B 1.531(7) .
C22B C23B 1.505(7) .
C23B C24B 1.440(7) .
O6 C25 1.3518(11) .
O6 Mg2 1.9877(7) 3_656
C9 C14 1.3916(15) .
C9 C10 1.3948(15) .
C10 C11 1.3811(17) .
C11 C12 1.368(2) .
C12 C13 1.375(2) .
C13 C14 1.3876(18) .
C15 C20 1.3826(15) .
C15 C16 1.3877(16) .
C16 C17 1.3880(18) .
C17 C18 1.365(2) .
C18 C19 1.366(2) .
C19 C20 1.3861(18) .
C25 C26 1.3823(16) .
C25 C30 1.3872(15) .
C26 C27 1.3777(18) .
C27 C28 1.368(2) .
C28 C29 1.371(2) .
C29 C30 1.3856(16) .
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
O2B Mg1 Mg2 O4 134.1(3) . .
O3 Mg1 Mg2 O4 -176.94(5) . .
O1B Mg1 Mg2 O4 35.1(2) . .
O2A Mg1 Mg2 O4 139.71(14) . .
O1 Mg1 Mg2 O4 34.54(10) . .
O2 Mg1 Mg2 O4 138.55(9) . .
O1A Mg1 Mg2 O4 35.38(10) . .
Cl1 Mg1 Mg2 O4 -87.66(4) . .
O2B Mg1 Mg2 O6 29.4(3) . 3_656
O3 Mg1 Mg2 O6 78.40(4) . 3_656
O4 Mg1 Mg2 O6 -104.66(4) . 3_656
O1B Mg1 Mg2 O6 -69.5(2) . 3_656
O2A Mg1 Mg2 O6 35.05(14) . 3_656
O1 Mg1 Mg2 O6 -70.12(10) . 3_656
O2 Mg1 Mg2 O6 33.90(9) . 3_656
O1A Mg1 Mg2 O6 -69.28(10) . 3_656
Cl1 Mg1 Mg2 O6 167.68(3) . 3_656
O2B Mg1 Mg2 O6 134.1(3) . .
O3 Mg1 Mg2 O6 -176.95(5) . .
O4 Mg1 Mg2 O6 -0.01(5) . .
O1B Mg1 Mg2 O6 35.1(2) . .
O2A Mg1 Mg2 O6 139.69(14) . .
O1 Mg1 Mg2 O6 34.52(10) . .
O2 Mg1 Mg2 O6 138.54(9) . .
O1A Mg1 Mg2 O6 35.37(11) . .
Cl1 Mg1 Mg2 O6 -87.68(4) . .
O2B Mg1 Mg2 O3 -49.0(3) . .
O4 Mg1 Mg2 O3 176.94(5) . .
O1B Mg1 Mg2 O3 -147.9(2) . .
O2A Mg1 Mg2 O3 -43.36(14) . .
O1 Mg1 Mg2 O3 -148.52(10) . .
O2 Mg1 Mg2 O3 -44.51(9) . .
O1A Mg1 Mg2 O3 -147.68(10) . .
Cl1 Mg1 Mg2 O3 89.28(3) . .
O2B Mg1 Mg2 O5 -118.2(3) . .
O3 Mg1 Mg2 O5 -69.20(9) . .
O4 Mg1 Mg2 O5 107.74(9) . .
O1B Mg1 Mg2 O5 142.9(2) . .
O2A Mg1 Mg2 O5 -112.55(17) . .
O1 Mg1 Mg2 O5 142.28(13) . .
O2 Mg1 Mg2 O5 -113.70(12) . .
O1A Mg1 Mg2 O5 143.13(13) . .
Cl1 Mg1 Mg2 O5 20.08(9) . .
O2B Mg1 Mg2 O5B -118.9(3) . .
O3 Mg1 Mg2 O5B -69.89(14) . .
O4 Mg1 Mg2 O5B 107.05(14) . .
O1B Mg1 Mg2 O5B 142.2(3) . .
O2A Mg1 Mg2 O5B -113.24(19) . .
O1 Mg1 Mg2 O5B 141.59(16) . .
O2 Mg1 Mg2 O5B -114.39(16) . .
O1A Mg1 Mg2 O5B 142.43(17) . .
Cl1 Mg1 Mg2 O5B 19.39(13) . .
O2B Mg1 Mg2 O5A -118.5(3) . .
O3 Mg1 Mg2 O5A -69.52(14) . .
O4 Mg1 Mg2 O5A 107.42(14) . .
O1B Mg1 Mg2 O5A 142.6(3) . .
O2A Mg1 Mg2 O5A -112.87(19) . .
O1 Mg1 Mg2 O5A 141.96(16) . .
O2 Mg1 Mg2 O5A -114.03(16) . .
O1A Mg1 Mg2 O5A 142.80(17) . .
Cl1 Mg1 Mg2 O5A 19.76(14) . .
O2B Mg1 Mg2 Mg2 65.4(3) . 3_656
O3 Mg1 Mg2 Mg2 114.40(4) . 3_656
O4 Mg1 Mg2 Mg2 -68.66(4) . 3_656
O1B Mg1 Mg2 Mg2 -33.5(2) . 3_656
O2A Mg1 Mg2 Mg2 71.04(14) . 3_656
O1 Mg1 Mg2 Mg2 -34.12(10) . 3_656
O2 Mg1 Mg2 Mg2 69.89(9) . 3_656
O1A Mg1 Mg2 Mg2 -33.28(10) . 3_656
Cl1 Mg1 Mg2 Mg2 -156.32(2) . 3_656
O2B Mg1 O1 C4 108.5(5) . .
O3 Mg1 O1 C4 -173.1(4) . .
O4 Mg1 O1 C4 -108.9(5) . .
O1B Mg1 O1 C4 67(8) . .
O2A Mg1 O1 C4 109.7(5) . .
O2 Mg1 O1 C4 104.5(5) . .
O1A Mg1 O1 C4 -165(7) . .
Cl1 Mg1 O1 C4 3.3(5) . .
Mg2 Mg1 O1 C4 -129.7(4) . .
O2B Mg1 O1 C1 -77.6(4) . .
O3 Mg1 O1 C1 0.8(4) . .
O4 Mg1 O1 C1 65.1(3) . .
O1B Mg1 O1 C1 -119(8) . .
O2A Mg1 O1 C1 -76.3(3) . .
O2 Mg1 O1 C1 -81.6(3) . .
O1A Mg1 O1 C1 9(6) . .
Cl1 Mg1 O1 C1 177.3(3) . .
Mg2 Mg1 O1 C1 44.2(3) . .
C4 O1 C1 C2 -3.9(6) . .
Mg1 O1 C1 C2 -179.1(3) . .
O1 C1 C2 C3 30.7(5) . .
C1 C2 C3 C4 -45.2(5) . .
C1 O1 C4 C3 -25.2(5) . .
Mg1 O1 C4 C3 149.3(3) . .
C2 C3 C4 O1 44.8(5) . .
O2B Mg1 O1A C1A -60.5(5) . .
O3 Mg1 O1A C1A 18.4(5) . .
O4 Mg1 O1A C1A 82.4(4) . .
O1B Mg1 O1A C1A -123(5) . .
O2A Mg1 O1A C1A -59.1(4) . .
O1 Mg1 O1A C1A -153(7) . .
O2 Mg1 O1A C1A -64.5(4) . .
Cl1 Mg1 O1A C1A -165.5(4) . .
Mg2 Mg1 O1A C1A 61.0(4) . .
O2B Mg1 O1A C4A 122.6(4) . .
O3 Mg1 O1A C4A -158.5(3) . .
O4 Mg1 O1A C4A -94.5(4) . .
O1B Mg1 O1A C4A 60(5) . .
O2A Mg1 O1A C4A 124.1(4) . .
O1 Mg1 O1A C4A 30(6) . .
O2 Mg1 O1A C4A 118.7(4) . .
Cl1 Mg1 O1A C4A 17.7(4) . .
Mg2 Mg1 O1A C4A -115.8(3) . .
C4A O1A C1A C2A 17.5(6) . .
Mg1 O1A C1A C2A -159.8(4) . .
O1A C1A C2A C3A -37.6(6) . .
C1A C2A C3A C4A 42.6(5) . .
C1A O1A C4A C3A 10.0(5) . .
Mg1 O1A C4A C3A -172.8(3) . .
C2A C3A C4A O1A -32.7(5) . .
O2B Mg1 O1B C1B -86.4(8) . .
O3 Mg1 O1B C1B -11.0(11) . .
O4 Mg1 O1B C1B 56.0(7) . .
O2A Mg1 O1B C1B -85.3(7) . .
O1 Mg1 O1B C1B 52(7) . .
O2 Mg1 O1B C1B -90.5(7) . .
O1A Mg1 O1B C1B 30(5) . .
Cl1 Mg1 O1B C1B 168.4(7) . .
Mg2 Mg1 O1B C1B 34.9(8) . .
O2B Mg1 O1B C4B 118.1(8) . .
O3 Mg1 O1B C4B -166.4(6) . .
O4 Mg1 O1B C4B -99.4(8) . .
O2A Mg1 O1B C4B 119.3(8) . .
O1 Mg1 O1B C4B -103(8) . .
O2 Mg1 O1B C4B 114.1(8) . .
O1A Mg1 O1B C4B -125(6) . .
Cl1 Mg1 O1B C4B 13.0(8) . .
Mg2 Mg1 O1B C4B -120.6(8) . .
C4B O1B C1B C2B 12.4(10) . .
Mg1 O1B C1B C2B -145.9(6) . .
O1B C1B C2B C3B -31.1(9) . .
C1B C2B C3B C4B 36.8(10) . .
C1B O1B C4B C3B 11.9(11) . .
Mg1 O1B C4B C3B 171.5(7) . .
C2B C3B C4B O1B -30.6(11) . .
O2B Mg1 O2 C5 -140(3) . .
O3 Mg1 O2 C5 133.4(3) . .
O4 Mg1 O2 C5 -152.3(3) . .
O1B Mg1 O2 C5 -74.6(4) . .
O2A Mg1 O2 C5 152.0(14) . .
O1 Mg1 O2 C5 -75.6(3) . .
O1A Mg1 O2 C5 -76.9(3) . .
Cl1 Mg1 O2 C5 19.5(3) . .
Mg2 Mg1 O2 C5 160.3(3) . .
O2B Mg1 O2 C8 62(3) . .
O3 Mg1 O2 C8 -25.1(2) . .
O4 Mg1 O2 C8 49.2(3) . .
O1B Mg1 O2 C8 126.9(3) . .
O2A Mg1 O2 C8 -6.5(12) . .
O1 Mg1 O2 C8 125.9(2) . .
O1A Mg1 O2 C8 124.6(2) . .
Cl1 Mg1 O2 C8 -139.0(2) . .
Mg2 Mg1 O2 C8 1.8(3) . .
C8 O2 C5 C6 25.5(5) . .
Mg1 O2 C5 C6 -136.0(3) . .
O2 C5 C6 C7 -12.9(5) . .
C5 C6 C7 C8 -6.3(5) . .
C6 C7 C8 O2 19.6(4) . .
C5 O2 C8 C7 -27.7(4) . .
Mg1 O2 C8 C7 135.4(3) . .
O2B Mg1 O2A C8A 150(3) . .
O3 Mg1 O2A C8A -11.8(7) . .
O4 Mg1 O2A C8A 54.9(7) . .
O1B Mg1 O2A C8A 140.8(7) . .
O1 Mg1 O2A C8A 139.6(7) . .
O2 Mg1 O2A C8A -173.2(17) . .
O1A Mg1 O2A C8A 138.4(7) . .
Cl1 Mg1 O2A C8A -124.3(6) . .
Mg2 Mg1 O2A C8A 14.5(7) . .
O2B Mg1 O2A C5A -44(3) . .
O3 Mg1 O2A C5A 154.3(3) . .
O4 Mg1 O2A C5A -139.0(3) . .
O1B Mg1 O2A C5A -53.1(4) . .
O1 Mg1 O2A C5A -54.2(3) . .
O2 Mg1 O2A C5A -7.1(11) . .
O1A Mg1 O2A C5A -55.5(3) . .
Cl1 Mg1 O2A C5A 41.8(3) . .
Mg2 Mg1 O2A C5A -179.4(3) . .
C8A O2A C5A C6A 15.7(6) . .
Mg1 O2A C5A C6A -155.4(4) . .
O2A C5A C6A C7A 9.3(6) . .
C5A C6A C7A C8A -29.5(6) . .
C5A O2A C8A C7A -36.7(6) . .
Mg1 O2A C8A C7A 130.0(5) . .
C6A C7A C8A O2A 42.9(6) . .
O3 Mg1 O2B C8B -19.0(11) . .
O4 Mg1 O2B C8B 56.3(12) . .
O1B Mg1 O2B C8B 133.5(11) . .
O2A Mg1 O2B C8B -37(2) . .
O1 Mg1 O2B C8B 132.4(11) . .
O2 Mg1 O2B C8B -112(3) . .
O1A Mg1 O2B C8B 131.1(11) . .
Cl1 Mg1 O2B C8B -133.5(10) . .
Mg2 Mg1 O2B C8B 10.1(12) . .
O3 Mg1 O2B C5B 161.3(7) . .
O4 Mg1 O2B C5B -123.3(6) . .
O1B Mg1 O2B C5B -46.2(7) . .
O2A Mg1 O2B C5B 143(3) . .
O1 Mg1 O2B C5B -47.3(7) . .
O2 Mg1 O2B C5B 68(3) . .
O1A Mg1 O2B C5B -48.6(7) . .
Cl1 Mg1 O2B C5B 46.9(7) . .
Mg2 Mg1 O2B C5B -169.6(6) . .
C8B O2B C5B C6B 28.7(10) . .
Mg1 O2B C5B C6B -151.6(7) . .
O2B C5B C6B C7B -7.1(11) . .
C5B C6B C7B C8B -14.6(11) . .
C5B O2B C8B C7B -41.8(10) . .
Mg1 O2B C8B C7B 138.5(9) . .
C6B C7B C8B O2B 36.8(11) . .
O2B Mg1 O3 C9 -58.1(3) . .
O4 Mg1 O3 C9 159.90(8) . .
O1B Mg1 O3 C9 -130.4(5) . .
O2A Mg1 O3 C9 -56.00(14) . .
O1 Mg1 O3 C9 -133.50(19) . .
O2 Mg1 O3 C9 -53.72(10) . .
O1A Mg1 O3 C9 -133.9(2) . .
Cl1 Mg1 O3 C9 50.28(8) . .
Mg2 Mg1 O3 C9 161.86(9) . .
O2B Mg1 O3 Mg2 140.0(3) . .
O4 Mg1 O3 Mg2 -1.96(3) . .
O1B Mg1 O3 Mg2 67.8(5) . .
O2A Mg1 O3 Mg2 142.15(13) . .
O1 Mg1 O3 Mg2 64.64(19) . .
O2 Mg1 O3 Mg2 144.43(7) . .
O1A Mg1 O3 Mg2 64.27(19) . .
Cl1 Mg1 O3 Mg2 -111.57(3) . .
O4 Mg2 O3 C9 -161.20(7) . .
O6 Mg2 O3 C9 83.41(7) 3_656 .
O6 Mg2 O3 C9 -4.9(4) . .
O5 Mg2 O3 C9 -47.88(11) . .
O5B Mg2 O3 C9 -49.07(14) . .
O5A Mg2 O3 C9 -52.12(14) . .
Mg2 Mg2 O3 C9 78.58(8) 3_656 .
Mg1 Mg2 O3 C9 -163.19(9) . .
O4 Mg2 O3 Mg1 1.99(3) . .
O6 Mg2 O3 Mg1 -113.40(3) 3_656 .
O6 Mg2 O3 Mg1 158.3(4) . .
O5 Mg2 O3 Mg1 115.31(8) . .
O5B Mg2 O3 Mg1 114.12(12) . .
O5A Mg2 O3 Mg1 111.07(12) . .
Mg2 Mg2 O3 Mg1 -118.23(4) 3_656 .
O6 Mg2 O4 C15 -94.14(8) 3_656 .
O6 Mg2 O4 C15 -8.62(9) . .
O3 Mg2 O4 C15 169.41(8) . .
O5 Mg2 O4 C15 85.33(12) . .
O5B Mg2 O4 C15 85.56(16) . .
O5A Mg2 O4 C15 89.68(16) . .
Mg2 Mg2 O4 C15 -49.05(9) 3_656 .
Mg1 Mg2 O4 C15 171.39(10) . .
O6 Mg2 O4 Mg1 94.47(4) 3_656 .
O6 Mg2 O4 Mg1 179.99(3) . .
O3 Mg2 O4 Mg1 -1.98(3) . .
O5 Mg2 O4 Mg1 -86.06(10) . .
O5B Mg2 O4 Mg1 -85.83(15) . .
O5A Mg2 O4 Mg1 -81.71(15) . .
Mg2 Mg2 O4 Mg1 139.56(2) 3_656 .
O2B Mg1 O4 C15 110.4(3) . .
O3 Mg1 O4 C15 -169.65(8) . .
O1B Mg1 O4 C15 36.9(2) . .
O2A Mg1 O4 C15 121.35(18) . .
O1 Mg1 O4 C15 37.03(10) . .
O2 Mg1 O4 C15 111.90(13) . .
O1A Mg1 O4 C15 38.07(11) . .
Cl1 Mg1 O4 C15 -59.45(8) . .
Mg2 Mg1 O4 C15 -171.66(9) . .
O2B Mg1 O4 Mg2 -78.0(3) . .
O3 Mg1 O4 Mg2 2.01(3) . .
O1B Mg1 O4 Mg2 -151.43(18) . .
O2A Mg1 O4 Mg2 -66.99(18) . .
O1 Mg1 O4 Mg2 -151.31(8) . .
O2 Mg1 O4 Mg2 -76.44(12) . .
O1A Mg1 O4 Mg2 -150.27(8) . .
Cl1 Mg1 O4 Mg2 112.21(3) . .
O4 Mg2 O5 C21 -9.1(3) . .
O6 Mg2 O5 C21 170.3(3) 3_656 .
O6 Mg2 O5 C21 96.4(3) . .
O3 Mg2 O5 C21 -86.8(3) . .
O5B Mg2 O5 C21 -19(8) . .
O5A Mg2 O5 C21 -47.6(14) . .
Mg2 Mg2 O5 C21 127.2(3) 3_656 .
Mg1 Mg2 O5 C21 -50.4(3) . .
O4 Mg2 O5 C24 170.7(4) . .
O6 Mg2 O5 C24 -9.9(5) 3_656 .
O6 Mg2 O5 C24 -83.7(4) . .
O3 Mg2 O5 C24 93.1(4) . .
O5B Mg2 O5 C24 161(9) . .
O5A Mg2 O5 C24 132.2(16) . .
Mg2 Mg2 O5 C24 -52.9(4) 3_656 .
Mg1 Mg2 O5 C24 129.5(4) . .
C24 O5 C21 C22 -11.3(6) . .
Mg2 O5 C21 C22 168.6(3) . .
O5 C21 C22 C23 -5.8(6) . .
C21 C22 C23 C24 19.9(7) . .
C21 O5 C24 C23 23.3(6) . .
Mg2 O5 C24 C23 -156.6(4) . .
C22 C23 C24 O5 -26.8(7) . .
O4 Mg2 O5A C24A 169.9(5) . .
O6 Mg2 O5A C24A -5.2(6) 3_656 .
O6 Mg2 O5A C24A -83.1(5) . .
O3 Mg2 O5A C24A 93.4(5) . .
O5 Mg2 O5A C24A -47.1(13) . .
O5B Mg2 O5A C24A -53(2) . .
Mg2 Mg2 O5A C24A -52.6(6) 3_656 .
Mg1 Mg2 O5A C24A 130.2(5) . .
O4 Mg2 O5A C21A 2.2(5) . .
O6 Mg2 O5A C21A -172.9(4) 3_656 .
O6 Mg2 O5A C21A 109.2(5) . .
O3 Mg2 O5A C21A -74.3(5) . .
O5 Mg2 O5A C21A 145.2(18) . .
O5B Mg2 O5A C21A 139(3) . .
Mg2 Mg2 O5A C21A 139.7(5) 3_656 .
Mg1 Mg2 O5A C21A -37.5(5) . .
C24A O5A C21A C22A -1.0(7) . .
Mg2 O5A C21A C22A 169.1(5) . .
O5A C21A C22A C23A 33.5(7) . .
C21A C22A C23A C24A -51.3(6) . .
C22A C23A C24A O5A 51.9(6) . .
C21A O5A C24A C23A -35.3(7) . .
Mg2 O5A C24A C23A 155.7(4) . .
O4 Mg2 O5B C24B 175.6(5) . .
O6 Mg2 O5B C24B -4.7(7) 3_656 .
O6 Mg2 O5B C24B -78.7(6) . .
O3 Mg2 O5B C24B 98.0(6) . .
O5 Mg2 O5B C24B -14(8) . .
O5A Mg2 O5B C24B 131(3) . .
Mg2 Mg2 O5B C24B -48.3(6) 3_656 .
Mg1 Mg2 O5B C24B 134.6(6) . .
O4 Mg2 O5B C21B 8.9(5) . .
O6 Mg2 O5B C21B -171.4(4) 3_656 .
O6 Mg2 O5B C21B 114.6(5) . .
O3 Mg2 O5B C21B -68.7(5) . .
O5 Mg2 O5B C21B 179(100) . .
O5A Mg2 O5B C21B -36(2) . .
Mg2 Mg2 O5B C21B 145.0(4) 3_656 .
Mg1 Mg2 O5B C21B -32.1(5) . .
C24B O5B C21B C22B 39.5(6) . .
Mg2 O5B C21B C22B -150.5(4) . .
O5B C21B C22B C23B -31.6(7) . .
C21B C22B C23B C24B 11.7(7) . .
C22B C23B C24B O5B 13.6(7) . .
C21B O5B C24B C23B -35.9(7) . .
Mg2 O5B C24B C23B 156.1(4) . .
O4 Mg2 O6 C25 86.52(9) . .
O6 Mg2 O6 C25 -158.53(10) 3_656 .
O3 Mg2 O6 C25 -69.3(4) . .
O5 Mg2 O6 C25 -26.32(12) . .
O5B Mg2 O6 C25 -25.16(15) . .
O5A Mg2 O6 C25 -22.40(15) . .
Mg2 Mg2 O6 C25 -158.53(10) 3_656 .
Mg1 Mg2 O6 C25 86.53(9) . .
O4 Mg2 O6 Mg2 -114.94(3) . 3_656
O6 Mg2 O6 Mg2 0.0 3_656 3_656
O3 Mg2 O6 Mg2 89.2(4) . 3_656
O5 Mg2 O6 Mg2 132.21(9) . 3_656
O5B Mg2 O6 Mg2 133.37(12) . 3_656
O5A Mg2 O6 Mg2 136.13(12) . 3_656
Mg1 Mg2 O6 Mg2 -114.93(4) . 3_656
Mg1 O3 C9 C14 155.12(8) . .
Mg2 O3 C9 C14 -47.05(12) . .
Mg1 O3 C9 C10 -24.88(13) . .
Mg2 O3 C9 C10 132.95(9) . .
O3 C9 C10 C11 179.15(10) . .
C14 C9 C10 C11 -0.86(16) . .
C9 C10 C11 C12 0.77(19) . .
C10 C11 C12 C13 -0.1(2) . .
C11 C12 C13 C14 -0.5(2) . .
C12 C13 C14 C9 0.37(19) . .
O3 C9 C14 C13 -179.71(10) . .
C10 C9 C14 C13 0.30(16) . .
Mg2 O4 C15 C20 -114.48(10) . .
Mg1 O4 C15 C20 54.80(13) . .
Mg2 O4 C15 C16 64.66(12) . .
Mg1 O4 C15 C16 -126.06(9) . .
O4 C15 C16 C17 -179.96(11) . .
C20 C15 C16 C17 -0.80(18) . .
C15 C16 C17 C18 -0.3(2) . .
C16 C17 C18 C19 1.3(2) . .
C17 C18 C19 C20 -1.2(2) . .
O4 C15 C20 C19 -179.97(11) . .
C16 C15 C20 C19 0.87(18) . .
C18 C19 C20 C15 0.1(2) . .
Mg2 O6 C25 C26 -56.37(13) 3_656 .
Mg2 O6 C25 C26 97.16(11) . .
Mg2 O6 C25 C30 123.01(10) 3_656 .
Mg2 O6 C25 C30 -83.46(12) . .
O6 C25 C26 C27 179.26(12) . .
C30 C25 C26 C27 -0.14(19) . .
C25 C26 C27 C28 -0.7(2) . .
C26 C27 C28 C29 0.8(2) . .
C27 C28 C29 C30 0.0(2) . .
C28 C29 C30 C25 -0.9(2) . .
O6 C25 C30 C29 -178.47(11) . .
C26 C25 C30 C29 0.92(18) . .
