#------------------------------------------------------------------------------
#$Date: 2018-09-09 00:57:39 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/38/7103834.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_7103834
loop_
_publ_author_name
'Pietryga, Jeffrey M.'
'Jones, Jamie N.'
'Mullins, Lucille A.'
'Wiacek, Robert J.'
'Cowley, Alan H.'
_publ_section_title
;
 An unprecedented mode of ligation for a bridged amido-cyclopentadienide
 (constrained geometry) ligand; π-olefinic interactions with gallium and
 indium
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2072
_journal_page_last               2073
_journal_paper_doi               10.1039/b304940j
_journal_year                    2003
_chemical_formula_moiety         '[C24 H48 Cl3 Mg2 O6][C15 H27 Cl5 Ga2 N Si]'
_chemical_formula_sum            'C39 H75 Cl8 Ga2 Mg2 N O6 Si'
_chemical_formula_weight         1153.75
_space_group_IT_number           14
_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                90.000(5)
_cell_angle_beta                 100.558(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.464(5)
_cell_length_b                   19.300(5)
_cell_length_c                   23.142(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     5473(3)
_computing_cell_refinement       DENZO
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'WinGX (Farrugia, 1999)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20426
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.7589
_exptl_absorpt_correction_T_min  0.7589
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00048(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         12394
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0351P)²+6.4344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                10329
_reflns_number_total             12394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304940jnew.txt
_cod_data_source_block           p21overn
_cod_database_code               7103834
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
C1 C 0.87482(18) 0.05184(11) 0.73855(10) 0.0227(4) Uani 1 1 d . . .
C2 C 0.80613(19) 0.08728(12) 0.77626(10) 0.0243(5) Uani 1 1 d . . .
C3 C 0.7753(2) 0.15080(12) 0.75409(11) 0.0291(5) Uani 1 1 d . . .
C4 C 0.8186(2) 0.16073(12) 0.70065(11) 0.0297(5) Uani 1 1 d . . .
C5 C 0.87758(19) 0.10264(12) 0.69036(10) 0.0266(5) Uani 1 1 d . . .
C6 C 0.8028(4) -0.09485(16) 0.76989(14) 0.0492(8) Uani 1 1 d . . .
C7 C 0.9115(3) -0.08065(18) 0.66639(17) 0.0474(8) Uani 1 1 d . . .
C8 C 0.5987(2) -0.05243(14) 0.64271(11) 0.0339(6) Uani 1 1 d . . .
C9 C 0.6310(3) -0.12862(17) 0.64168(16) 0.0474(7) Uani 1 1 d . . .
C10 C 0.5451(3) -0.0319(2) 0.58057(14) 0.0476(7) Uani 1 1 d . . .
C11 C 0.5169(3) -0.04327(19) 0.68403(15) 0.0459(7) Uani 1 1 d . . .
C12 C 0.7701(3) 0.05644(16) 0.82897(12) 0.0346(6) Uani 1 1 d . . .
C13 C 0.7094(3) 0.20383(16) 0.77937(16) 0.0448(7) Uani 1 1 d . . .
C14 C 0.8167(3) 0.22898(16) 0.66869(17) 0.0479(8) Uani 1 1 d . . .
C15 C 0.9537(3) 0.09900(19) 0.64693(15) 0.0420(7) Uani 1 1 d . . .
C21 C -0.0029(2) 0.45607(13) 0.39353(11) 0.0324(5) Uani 1 1 d DU . .
H28A H 0.0771 0.4506 0.3972 0.039 Uiso 1 1 calc R . .
H28B H -0.0180 0.4848 0.4266 0.039 Uiso 1 1 calc R . .
C22 C -0.0518(3) 0.48825(15) 0.33534(13) 0.0439(7) Uani 1 1 d DU . .
H36A H -0.0027 0.5237 0.3235 0.053 Uiso 1 1 calc R . .
H36B H -0.1235 0.5096 0.3367 0.053 Uiso 1 1 calc R . .
C23 C -0.0637(2) 0.42684(16) 0.29427(12) 0.0408(6) Uani 1 1 d DU . .
H30A H 0.0057 0.4169 0.2808 0.049 Uiso 1 1 calc R . .
H30B H -0.1218 0.4349 0.2596 0.049 Uiso 1 1 calc R . .
C24 C -0.0940(2) 0.36801(16) 0.33180(11) 0.0384(6) Uani 1 1 d DU . .
H25A H -0.1740 0.3607 0.3241 0.046 Uiso 1 1 calc R . .
H25B H -0.0580 0.3244 0.3233 0.046 Uiso 1 1 calc R . .
C31 C -0.2318(2) 0.42502(14) 0.46645(13) 0.0377(6) Uani 1 1 d DU . .
H32A H -0.2811 0.4044 0.4324 0.045 Uiso 1 1 calc R . .
H32B H -0.1917 0.4639 0.4523 0.045 Uiso 1 1 calc R . .
C32 C -0.2950(4) 0.4496(2) 0.51094(17) 0.0751(13) Uani 1 1 d DU . .
H47A H -0.2792 0.4991 0.5199 0.090 Uiso 1 1 calc R . .
H47B H -0.3742 0.4446 0.4958 0.090 Uiso 1 1 calc R . .
C33 C -0.2636(4) 0.4087(2) 0.56264(16) 0.0763(13) Uani 1 1 d DU . .
H55A H -0.3235 0.3768 0.5675 0.092 Uiso 1 1 calc R . .
H55B H -0.2480 0.4391 0.5977 0.092 Uiso 1 1 calc R . .
C34 C -0.1670(3) 0.36955(19) 0.55696(12) 0.0503(8) Uani 1 1 d DU . .
H37A H -0.1748 0.3208 0.5687 0.060 Uiso 1 1 calc R . .
H37B H -0.1019 0.3896 0.5824 0.060 Uiso 1 1 calc R . .
C41 C -0.2524(2) 0.24184(14) 0.43210(12) 0.0341(6) Uani 1 1 d DU . .
H33A H -0.3012 0.2822 0.4221 0.041 Uiso 1 1 calc R . .
H33B H -0.2424 0.2335 0.4750 0.041 Uiso 1 1 calc R . .
C42 C -0.2991(2) 0.17874(16) 0.39838(14) 0.0458(7) Uani 1 1 d DU . .
H39A H -0.3470 0.1526 0.4202 0.055 Uiso 1 1 calc R . .
H39B H -0.3411 0.1916 0.3593 0.055 Uiso 1 1 calc R . .
C43 C -0.1999(3) 0.13762(15) 0.39272(15) 0.0511(8) Uani 1 1 d DU . .
H43A H -0.1754 0.1090 0.4282 0.061 Uiso 1 1 calc R . .
H43B H -0.2143 0.1070 0.3578 0.061 Uiso 1 1 calc R . .
C44 C -0.1171(3) 0.19145(18) 0.38619(17) 0.0592(10) Uani 1 1 d DU . .
H42A H -0.0433 0.1760 0.4053 0.071 Uiso 1 1 calc R . .
H42B H -0.1166 0.2003 0.3441 0.071 Uiso 1 1 calc R . .
C51 C 0.3698(3) 0.35368(19) 0.4940(2) 0.0722(12) Uani 1 1 d DU . .
H51A H 0.4128 0.3863 0.5221 0.087 Uiso 1 1 calc R . .
H51B H 0.3028 0.3772 0.4737 0.087 Uiso 1 1 calc R . .
C52 C 0.4364(3) 0.3263(3) 0.4506(2) 0.0932(17) Uani 1 1 d DU . .
H52A H 0.3883 0.3114 0.4138 0.112 Uiso 1 1 calc R . .
H52B H 0.4872 0.3622 0.4411 0.112 Uiso 1 1 calc R . .
C53 C 0.4957(3) 0.2682(2) 0.4797(2) 0.0786(13) Uani 1 1 d DU . .
H53A H 0.5238 0.2376 0.4515 0.094 Uiso 1 1 calc R . .
H53B H 0.5569 0.2833 0.5106 0.094 Uiso 1 1 calc R . .
C54 C 0.4113(3) 0.2355(2) 0.5040(2) 0.0740(11) Uani 1 1 d DU . .
H54A H 0.4436 0.2058 0.5376 0.089 Uiso 1 1 calc R . .
H54B H 0.3661 0.2061 0.4740 0.089 Uiso 1 1 calc R . .
C61 C 0.3435(4) 0.3045(3) 0.65403(17) 0.0696(11) Uani 1 1 d DU . .
C62 C 0.3406(4) 0.3022(3) 0.71772(18) 0.0989(17) Uani 1 1 d DU . .
H62A H 0.3893 0.3380 0.7391 0.119 Uiso 1 1 calc R . .
H62B H 0.3640 0.2562 0.7343 0.119 Uiso 1 1 calc R . .
C63 C 0.2243(5) 0.3161(3) 0.72269(18) 0.1041(19) Uani 1 1 d DU . .
H63A H 0.2040 0.2889 0.7553 0.125 Uiso 1 1 calc R . .
H63B H 0.2135 0.3659 0.7301 0.125 Uiso 1 1 calc R . .
C65 C 0.1576(4) 0.2949(3) 0.66594(16) 0.0694(11) Uani 1 1 d DU . .
C71 C 0.2440(3) 0.12734(17) 0.60220(15) 0.0477(7) Uani 1 1 d DU . .
C72 C 0.2332(4) 0.0516(2) 0.5887(2) 0.0688(11) Uani 1 1 d DU . .
C73 C 0.1526(4) 0.0484(2) 0.5320(2) 0.0732(12) Uani 1 1 d DU . .
C74 C 0.1780(4) 0.10950(19) 0.49909(17) 0.0664(11) Uani 1 1 d DU . .
N1 N 0.69760(16) -0.00865(10) 0.66327(9) 0.0278(4) Uani 1 1 d . . .
O20 O -0.05611(14) 0.38910(8) 0.39273(7) 0.0276(3) Uani 1 1 d . . .
O30 O -0.15594(14) 0.37323(9) 0.49582(7) 0.0287(4) Uani 1 1 d . . .
O40 O -0.14808(13) 0.25380(9) 0.41447(7) 0.0292(4) Uani 1 1 d . . .
O50 O 0.34338(15) 0.28996(11) 0.52383(9) 0.0432(5) Uani 1 1 d . . .
O60 O 0.23496(16) 0.28178(11) 0.62629(8) 0.0422(5) Uani 1 1 d . . .
O70 O 0.22685(17) 0.16203(10) 0.54573(9) 0.0451(5) Uani 1 1 d . . .
Si1 Si 0.81691(6) -0.03518(3) 0.70787(3) 0.02627(14) Uani 1 1 d . . .
Cl1 Cl 0.54903(6) 0.14412(4) 0.64986(4) 0.0576(2) Uani 1 1 d . . .
Cl2 Cl 0.71389(8) 0.10752(5) 0.54922(3) 0.0633(2) Uani 1 1 d . . .
Cl10 Cl 0.11077(5) 0.38929(3) 0.52852(3) 0.03031(13) Uani 1 1 d . . .
Cl11 Cl 0.12742(5) 0.26743(3) 0.42734(2) 0.02977(13) Uani 1 1 d . . .
Cl12 Cl -0.00345(5) 0.23236(3) 0.54120(3) 0.03081(13) Uani 1 1 d . . .
Cl20 Cl 1.07704(6) 0.15913(4) 0.80685(4) 0.0539(2) Uani 1 1 d . . .
Cl21 Cl 1.04301(7) -0.00603(4) 0.86982(3) 0.0548(2) Uani 1 1 d . . .
Cl22 Cl 1.15530(6) 0.00568(5) 0.74340(4) 0.0615(2) Uani 1 1 d . . .
Ga1 Ga 0.69477(2) 0.083755(15) 0.639589(12) 0.03154(8) Uani 1 1 d . . .
Ga2 Ga 1.02778(2) 0.050973(15) 0.786328(13) 0.03353(9) Uani 1 1 d . . .
Mg1 Mg -0.03377(6) 0.32146(4) 0.46233(3) 0.02277(16) Uani 1 1 d . . .
Mg2 Mg 0.18671(7) 0.26768(4) 0.53664(4) 0.02902(18) Uani 1 1 d . . .
H1 H 0.836(3) 0.225(2) 0.6293(18) 0.071(12) Uiso 1 1 d . . .
H2 H 0.860(4) 0.260(2) 0.6935(19) 0.083(14) Uiso 1 1 d . . .
H3 H 0.744(3) 0.2487(19) 0.6610(15) 0.056(10) Uiso 1 1 d . . .
H26A H 0.705(3) 0.0277(18) 0.8159(14) 0.048(9) Uiso 1 1 d . . .
H26B H 0.747(3) 0.0915(18) 0.8535(15) 0.049(9) Uiso 1 1 d . . .
H26C H 0.823(3) 0.0312(17) 0.8491(14) 0.043(9) Uiso 1 1 d . . .
H27A H 0.568(3) -0.156(2) 0.6275(16) 0.063(11) Uiso 1 1 d . . .
H27B H 0.661(3) -0.1480(18) 0.6819(16) 0.055(10) Uiso 1 1 d . . .
H27C H 0.688(3) -0.1382(18) 0.6181(15) 0.054(9) Uiso 1 1 d . . .
H34A H 0.496(3) 0.0046(18) 0.6826(14) 0.043(9) Uiso 1 1 d . . .
H34B H 0.452(3) -0.0740(18) 0.6713(15) 0.053(9) Uiso 1 1 d . . .
H34C H 0.550(3) -0.0595(16) 0.7217(15) 0.043(9) Uiso 1 1 d . . .
H35A H 0.930(3) 0.1256(18) 0.6163(15) 0.048(9) Uiso 1 1 d . . .
H35B H 0.969(3) 0.055(2) 0.6380(17) 0.067(12) Uiso 1 1 d . . .
H35C H 1.018(4) 0.117(2) 0.6635(19) 0.083(14) Uiso 1 1 d . . .
H40A H 0.595(3) -0.0363(19) 0.5520(16) 0.062(10) Uiso 1 1 d . . .
H40B H 0.521(3) 0.0149(19) 0.5787(14) 0.045(9) Uiso 1 1 d . . .
H40C H 0.483(3) -0.0608(18) 0.5660(15) 0.055(10) Uiso 1 1 d . . .
H46A H 0.750(3) 0.239(2) 0.7942(16) 0.060(11) Uiso 1 1 d . . .
H46B H 0.654(3) 0.219(2) 0.7521(19) 0.071(13) Uiso 1 1 d . . .
H46C H 0.669(4) 0.184(2) 0.808(2) 0.085(13) Uiso 1 1 d . . .
H48A H 0.885(3) -0.127(2) 0.6573(16) 0.058(10) Uiso 1 1 d . . .
H48B H 0.985(4) -0.084(2) 0.6887(18) 0.074(12) Uiso 1 1 d . . .
H48C H 0.918(3) -0.057(2) 0.6322(19) 0.070(13) Uiso 1 1 d . . .
H52A' H 0.864(3) -0.0891(19) 0.7989(17) 0.062(11) Uiso 1 1 d . . .
H52B' H 0.803(3) -0.143(2) 0.7567(16) 0.064(11) Uiso 1 1 d . . .
H52C H 0.736(4) -0.089(2) 0.7802(19) 0.080(15) Uiso 1 1 d . . .
H61A H 0.343(4) 0.351(3) 0.640(2) 0.093(16) Uiso 1 1 d . . .
H61B H 0.401(4) 0.268(3) 0.636(2) 0.115(18) Uiso 1 1 d . . .
H65A H 0.102(5) 0.331(3) 0.647(2) 0.119(19) Uiso 1 1 d . . .
H65B H 0.135(5) 0.249(3) 0.669(2) 0.12(2) Uiso 1 1 d . . .
H71A H 0.310(3) 0.142(2) 0.6228(17) 0.070(12) Uiso 1 1 d . . .
H71B H 0.182(3) 0.1453(19) 0.6251(16) 0.063(11) Uiso 1 1 d . . .
H72A H 0.215(5) 0.023(3) 0.622(3) 0.16(2) Uiso 1 1 d . . .
H72B H 0.286(3) 0.037(2) 0.5777(18) 0.061(13) Uiso 1 1 d . . .
H73A H 0.066(5) 0.063(3) 0.541(2) 0.126(19) Uiso 1 1 d . . .
H73B H 0.165(4) 0.007(2) 0.5084(19) 0.087(14) Uiso 1 1 d . . .
H74A H 0.269(2) 0.1248(14) 0.5114(11) 0.024(6) Uiso 1 1 d . . .
H74B H 0.110(5) 0.136(3) 0.469(2) 0.126(19) Uiso 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
C5 C1 C2 103.30(19) . . ?
C5 C1 Si1 111.02(16) . . ?
C2 C1 Si1 113.63(15) . . ?
C5 C1 Ga2 105.43(15) . . ?
C2 C1 Ga2 105.56(15) . . ?
Si1 C1 Ga2 116.73(11) . . ?
C3 C2 C1 110.2(2) . . ?
C3 C2 C12 124.1(2) . . ?
C1 C2 C12 125.6(2) . . ?
C2 C3 C4 108.5(2) . . ?
C2 C3 C13 127.4(2) . . ?
C4 C3 C13 124.0(2) . . ?
C5 C4 C3 109.4(2) . . ?
C5 C4 C14 125.8(2) . . ?
C3 C4 C14 123.9(2) . . ?
C5 C4 Ga1 72.70(14) . . ?
C3 C4 Ga1 96.89(15) . . ?
C14 C4 Ga1 107.5(2) . . ?
C4 C5 C1 108.6(2) . . ?
C4 C5 C15 124.9(2) . . ?
C1 C5 C15 125.0(2) . . ?
C4 C5 Ga1 73.76(15) . . ?
C1 C5 Ga1 96.71(14) . . ?
C15 C5 Ga1 108.96(19) . . ?
N1 C8 C10 110.2(2) . . ?
N1 C8 C9 110.1(2) . . ?
C10 C8 C9 107.9(3) . . ?
N1 C8 C11 109.9(2) . . ?
C10 C8 C11 109.5(3) . . ?
C9 C8 C11 109.2(3) . . ?
O20 C21 C22 104.3(2) . . ?
C21 C22 C23 102.5(2) . . ?
C22 C23 C24 103.5(2) . . ?
O20 C24 C23 105.9(2) . . ?
O30 C31 C32 106.1(2) . . ?
C33 C32 C31 107.8(3) . . ?
C32 C33 C34 108.5(3) . . ?
C33 C34 O30 107.0(3) . . ?
O40 C41 C42 105.3(2) . . ?
C43 C42 C41 103.2(2) . . ?
C44 C43 C42 103.8(3) . . ?
O40 C44 C43 106.5(3) . . ?
O50 C51 C52 102.5(3) . . ?
C53 C52 C51 105.0(3) . . ?
C54 C53 C52 100.2(3) . . ?
C53 C54 O50 108.3(3) . . ?
O60 C61 C62 103.9(4) . . ?
C61 C62 C63 105.7(4) . . ?
C65 C63 C62 106.1(4) . . ?
O60 C65 C63 106.0(4) . . ?
O70 C71 C72 105.7(3) . . ?
C71 C72 C73 104.1(3) . . ?
C74 C73 C72 104.2(4) . . ?
C73 C74 O70 105.3(3) . . ?
C8 N1 Si1 126.27(17) . . ?
C8 N1 Ga1 118.42(16) . . ?
Si1 N1 Ga1 115.31(11) . . ?
C21 O20 C24 109.08(18) . . ?
C21 O20 Mg1 124.09(14) . . ?
C24 O20 Mg1 123.63(15) . . ?
C34 O30 C31 108.65(19) . . ?
C34 O30 Mg1 123.11(16) . . ?
C31 O30 Mg1 127.69(15) . . ?
C41 O40 C44 108.7(2) . . ?
C41 O40 Mg1 120.57(14) . . ?
C44 O40 Mg1 122.85(17) . . ?
C54 O50 C51 104.9(3) . . ?
C54 O50 Mg2 120.4(2) . . ?
C51 O50 Mg2 122.42(18) . . ?
C61 O60 C65 109.6(3) . . ?
C61 O60 Mg2 123.9(2) . . ?
C65 O60 Mg2 123.0(2) . . ?
C71 O70 C74 107.8(2) . . ?
C71 O70 Mg2 122.14(19) . . ?
C74 O70 Mg2 121.2(2) . . ?
N1 Si1 C7 112.81(14) . . ?
N1 Si1 C6 116.71(16) . . ?
C7 Si1 C6 105.13(19) . . ?
N1 Si1 C1 100.76(10) . . ?
C7 Si1 C1 111.85(14) . . ?
C6 Si1 C1 109.71(12) . . ?
Mg1 Cl10 Mg2 77.17(4) . . ?
Mg2 Cl11 Mg1 77.29(3) . . ?
Mg1 Cl12 Mg2 78.29(3) . . ?
N1 Ga1 Cl2 118.70(7) . . ?
N1 Ga1 Cl1 116.41(7) . . ?
Cl2 Ga1 Cl1 103.14(4) . . ?
N1 Ga1 C5 92.08(8) . . ?
Cl2 Ga1 C5 100.14(6) . . ?
Cl1 Ga1 C5 126.53(7) . . ?
N1 Ga1 C4 116.27(8) . . ?
Cl2 Ga1 C4 105.09(7) . . ?
Cl1 Ga1 C4 93.62(7) . . ?
C5 Ga1 C4 33.54(8) . . ?
C1 Ga2 Cl21 113.91(7) . . ?
C1 Ga2 Cl20 107.92(7) . . ?
Cl21 Ga2 Cl20 107.97(4) . . ?
C1 Ga2 Cl22 116.28(7) . . ?
Cl21 Ga2 Cl22 104.13(4) . . ?
Cl20 Ga2 Cl22 106.11(4) . . ?
O20 Mg1 O30 89.06(7) . . ?
O20 Mg1 O40 90.01(7) . . ?
O30 Mg1 O40 91.32(8) . . ?
O20 Mg1 Cl12 175.48(6) . . ?
O30 Mg1 Cl12 94.69(6) . . ?
O40 Mg1 Cl12 87.37(6) . . ?
O20 Mg1 Cl10 97.25(6) . . ?
O30 Mg1 Cl10 90.84(6) . . ?
O40 Mg1 Cl10 172.46(6) . . ?
Cl12 Mg1 Cl10 85.25(3) . . ?
O20 Mg1 Cl11 90.71(6) . . ?
O30 Mg1 Cl11 174.25(6) . . ?
O40 Mg1 Cl11 94.42(6) . . ?
Cl12 Mg1 Cl11 85.81(3) . . ?
Cl10 Mg1 Cl11 83.49(4) . . ?
O20 Mg1 Mg2 128.28(6) . . ?
O30 Mg1 Mg2 125.47(6) . . ?
O40 Mg1 Mg2 121.75(6) . . ?
Cl12 Mg1 Mg2 50.88(3) . . ?
Cl10 Mg1 Mg2 51.64(3) . . ?
Cl11 Mg1 Mg2 51.02(3) . . ?
O60 Mg2 O50 90.45(9) . . ?
O60 Mg2 O70 90.41(9) . . ?
O50 Mg2 O70 90.13(9) . . ?
O60 Mg2 Cl12 95.60(7) . . ?
O50 Mg2 Cl12 173.15(7) . . ?
O70 Mg2 Cl12 86.62(7) . . ?
O60 Mg2 Cl11 172.55(7) . . ?
O50 Mg2 Cl11 88.12(7) . . ?
O70 Mg2 Cl11 96.90(7) . . ?
Cl12 Mg2 Cl11 86.28(3) . . ?
O60 Mg2 Cl10 89.34(7) . . ?
O50 Mg2 Cl10 98.43(7) . . ?
O70 Mg2 Cl10 171.43(7) . . ?
Cl12 Mg2 Cl10 84.88(4) . . ?
Cl11 Mg2 Cl10 83.64(3) . . ?
O60 Mg2 Mg1 124.76(7) . . ?
O50 Mg2 Mg1 127.30(7) . . ?
O70 Mg2 Mg1 122.97(7) . . ?
Cl12 Mg2 Mg1 50.83(3) . . ?
Cl11 Mg2 Mg1 51.69(2) . . ?
Cl10 Mg2 Mg1 51.19(2) . . ?
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
C1 C5 1.490(3) . ?
C1 C2 1.495(3) . ?
C1 Si1 1.913(2) . ?
C1 Ga2 2.021(2) . ?
C2 C3 1.357(3) . ?
C2 C12 1.499(3) . ?
C3 C4 1.450(3) . ?
C3 C13 1.497(4) . ?
C4 C5 1.385(3) . ?
C4 C14 1.509(4) . ?
C4 Ga1 2.406(3) . ?
C5 C15 1.504(4) . ?
C5 Ga1 2.392(3) . ?
C6 Si1 1.873(3) . ?
C7 Si1 1.870(3) . ?
C8 N1 1.499(3) . ?
C8 C10 1.523(4) . ?
C8 C9 1.526(4) . ?
C8 C11 1.530(4) . ?
C21 O20 1.451(3) . ?
C21 C22 1.507(4) . ?
C22 C23 1.510(4) . ?
C23 C24 1.519(4) . ?
C24 O20 1.460(3) . ?
C31 O30 1.456(3) . ?
C31 C32 1.484(4) . ?
C32 C33 1.427(5) . ?
C33 C34 1.448(5) . ?
C34 O30 1.448(3) . ?
C41 O40 1.450(3) . ?
C41 C42 1.505(4) . ?
C42 C43 1.495(5) . ?
C43 C44 1.492(4) . ?
C44 O40 1.456(3) . ?
C51 O50 1.477(4) . ?
C51 C52 1.511(6) . ?
C52 C53 1.440(6) . ?
C53 C54 1.427(6) . ?
C54 O50 1.474(4) . ?
C61 O60 1.455(4) . ?
C61 C62 1.482(6) . ?
C62 C63 1.498(7) . ?
C63 C65 1.478(6) . ?
C65 O60 1.470(4) . ?
C71 O70 1.449(4) . ?
C71 C72 1.495(5) . ?
C72 C73 1.501(6) . ?
C73 C74 1.470(6) . ?
C74 O70 1.524(4) . ?
N1 Si1 1.725(2) . ?
N1 Ga1 1.864(2) . ?
O20 Mg1 2.0524(18) . ?
O30 Mg1 2.0856(18) . ?
O40 Mg1 2.0936(18) . ?
O50 Mg2 2.073(2) . ?
O60 Mg2 2.069(2) . ?
O70 Mg2 2.101(2) . ?
Cl1 Ga1 2.2071(10) . ?
Cl2 Ga1 2.1962(9) . ?
Cl10 Mg1 2.5088(11) . ?
Cl10 Mg2 2.5248(12) . ?
Cl11 Mg2 2.5018(11) . ?
Cl11 Mg1 2.5250(12) . ?
Cl12 Mg1 2.4856(10) . ?
Cl12 Mg2 2.4871(14) . ?
Cl20 Ga2 2.2030(10) . ?
Cl21 Ga2 2.2013(9) . ?
Cl22 Ga2 2.2037(10) . ?
Mg1 Mg2 3.1392(14) . ?
