#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000206.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_7000206
loop_
_publ_author_name
'Schofield, A. Daniel'
'Barros, Mariana Luna'
'Cushion, Michael G.'
'Schwarz, Andrew D.'
'Mountford, Philip'
_publ_section_title
;
 Sodium, magnesium and zinc complexes of mono(phenolate)
 heteroscorpionate ligands
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              85
_journal_page_last               96
_journal_paper_doi               10.1039/b813116c
_journal_year                    2009
_chemical_formula_moiety         'C31 H53 Mg1 N5 O1 Si2, 0.5(C7 H8)'
_chemical_formula_sum            'C34.5 H57 Mg N5 O Si2'
_chemical_formula_weight         638.34
_chemical_name_common            Mg((Me2pz)2C(C6H2(tBu)2O)(N(SiMe3)2)
_chemical_name_systematic
;
Mg{(Me2pz)2C(C6H2(tBu)2O}{N(SiMe3)2}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.6153(10)
_cell_angle_beta                 104.8024(9)
_cell_angle_gamma                95.2213(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5864(2)
_cell_length_b                   12.7632(2)
_cell_length_c                   14.2935(3)
_cell_measurement_reflns_used    7897
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1938.95(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15046
_diffrn_reflns_theta_full        26.106
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         5.148
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       plate
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.55
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.009587
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.912 0.331 0.594 0.149E-02 0.141
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1027
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0704
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4887
_reflns_number_total             8798
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      4.86
_oxford_refine_ls_scale          0.4686(10)
_cod_data_source_file            b813116c.txt
_cod_data_source_block           compound_6.0.5(C7H8)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34.50 H57 Mg1 N5 O1 Si2'
_cod_database_code               7000206
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mg1 Mg 1.05953(9) 1.20851(8) 0.78551(7) 0.0250 1.0000 Uani . . . . . .
O1 O 0.89891(18) 1.13842(17) 0.76455(16) 0.0294 1.0000 Uani . . . . . .
N1 N 1.1274(2) 1.1396(2) 0.90202(18) 0.0277 1.0000 Uani . . . . . .
N2 N 1.1002(2) 1.0277(2) 0.87860(17) 0.0249 1.0000 Uani . . . . . .
N3 N 1.1027(2) 1.0758(2) 0.68132(18) 0.0269 1.0000 Uani . . . . . .
N4 N 1.1014(2) 0.9777(2) 0.70406(18) 0.0246 1.0000 Uani . . . . . .
N5 N 1.1155(3) 1.3651(2) 0.7973(2) 0.0338 1.0000 Uani . . . . . .
Si1 Si 1.00474(10) 1.43973(8) 0.76636(8) 0.0428 1.0000 Uani . . . . . .
Si2 Si 1.26555(10) 1.41364(8) 0.82735(9) 0.0464 1.0000 Uani . . . . . .
C1 C 1.1809(3) 1.1765(3) 1.0025(2) 0.0323 1.0000 Uani . . . . . .
C2 C 1.1880(3) 1.0886(3) 1.0428(2) 0.0362 1.0000 Uani . . . . . .
C3 C 1.1364(3) 0.9948(3) 0.9634(2) 0.0307 1.0000 Uani . . . . . .
C4 C 1.2198(4) 1.2983(3) 1.0548(3) 0.0486 1.0000 Uani . . . . . .
C5 C 1.1180(4) 0.8770(3) 0.9613(3) 0.0416 1.0000 Uani . . . . . .
C6 C 1.1464(3) 1.0601(3) 0.6015(2) 0.0319 1.0000 Uani . . . . . .
C7 C 1.1723(3) 0.9536(3) 0.5733(3) 0.0369 1.0000 Uani . . . . . .
C8 C 1.1423(3) 0.9023(3) 0.6383(2) 0.0323 1.0000 Uani . . . . . .
C9 C 1.1632(4) 1.1499(3) 0.5557(3) 0.0442 1.0000 Uani . . . . . .
C10 C 1.1484(4) 0.7870(3) 0.6434(3) 0.0518 1.0000 Uani . . . . . .
C11 C 1.0384(3) 0.9550(2) 0.7752(2) 0.0240 1.0000 Uani . . . . . .
C12 C 0.9012(3) 0.9458(2) 0.7374(2) 0.0247 1.0000 Uani . . . . . .
C13 C 0.8404(3) 1.0363(2) 0.7350(2) 0.0256 1.0000 Uani . . . . . .
C14 C 0.7103(3) 1.0132(3) 0.7005(2) 0.0295 1.0000 Uani . . . . . .
C15 C 0.6529(3) 0.9037(3) 0.6642(2) 0.0323 1.0000 Uani . . . . . .
C16 C 0.7129(3) 0.8134(3) 0.6614(2) 0.0311 1.0000 Uani . . . . . .
C17 C 0.8373(3) 0.8370(2) 0.7007(2) 0.0275 1.0000 Uani . . . . . .
C18 C 0.6372(3) 1.1084(3) 0.7043(3) 0.0370 1.0000 Uani . . . . . .
C19 C 0.6646(3) 1.1793(3) 0.8158(3) 0.0435 1.0000 Uani . . . . . .
C20 C 0.6678(3) 1.1786(3) 0.6400(3) 0.0426 1.0000 Uani . . . . . .
C21 C 0.4997(3) 1.0669(3) 0.6644(3) 0.0505 1.0000 Uani . . . . . .
C22 C 0.6392(3) 0.6954(3) 0.6161(3) 0.0372 1.0000 Uani . . . . . .
C23 C 0.5703(4) 0.6780(3) 0.5052(3) 0.0531 1.0000 Uani . . . . . .
C24 C 0.5492(4) 0.6793(4) 0.6740(3) 0.0634 1.0000 Uani . . . . . .
C25 C 0.7210(4) 0.6089(3) 0.6196(4) 0.0637 1.0000 Uani . . . . . .
C26 C 0.8882(4) 1.4271(3) 0.8330(3) 0.0563 1.0000 Uani . . . . . .
C27 C 0.9284(5) 1.3887(4) 0.6258(4) 0.0728 1.0000 Uani . . . . . .
C28 C 1.0582(5) 1.5928(3) 0.8005(5) 0.0767 1.0000 Uani . . . . . .
C29 C 1.3075(6) 1.4685(4) 0.7283(5) 0.0879 1.0000 Uani . . . . . .
C30 C 1.3533(3) 1.2992(3) 0.8388(4) 0.0604 1.0000 Uani . . . . . .
C31 C 1.3269(4) 1.5287(4) 0.9503(4) 0.0659 1.0000 Uani . . . . . .
C101 C 0.5000 0.0000 0.0000 0.160(3) 1.0000 Uiso DS . . . . .
C102 C 0.4820(9) 0.0980(6) -0.0224(8) 0.160(3) 0.5000 Uiso D . . . . .
C103 C 0.5270(10) 0.1981(6) 0.0542(12) 0.160(3) 0.5000 Uiso D . . . . .
C104 C 0.5901(10) 0.1989(10) 0.1512(10) 0.160(3) 0.5000 Uiso D . . . . .
C105 C 0.6080(8) 0.1003(12) 0.1740(6) 0.160(3) 0.5000 Uiso D . . . . .
C106 C 0.5645(8) 0.0004(9) 0.0968(5) 0.160(3) 0.5000 Uiso D . . . . .
C107 C 0.4530(8) -0.1097(6) -0.0840(7) 0.160(3) 0.5000 Uiso D . . . . .
H21 H 1.2237 1.0933 1.1156 0.0397 1.0000 Uiso R . . . . .
H41 H 1.3102 1.3171 1.0806 0.0830 1.0000 Uiso R . . . . .
H42 H 1.1840 1.3186 1.1125 0.0875 1.0000 Uiso R . . . . .
H43 H 1.1881 1.3388 1.0053 0.0755 1.0000 Uiso R . . . . .
H51 H 1.1519 0.8722 1.0315 0.0895 1.0000 Uiso R . . . . .
H52 H 1.1601 0.8333 0.9151 0.0816 1.0000 Uiso R . . . . .
H53 H 1.0293 0.8465 0.9361 0.0748 1.0000 Uiso R . . . . .
H71 H 1.2061 0.9209 0.5163 0.0518 1.0000 Uiso R . . . . .
H91 H 1.1342 1.2160 0.5921 0.1008 1.0000 Uiso R . . . . .
H92 H 1.2509 1.1698 0.5617 0.1066 1.0000 Uiso R . . . . .
H93 H 1.1151 1.1241 0.4824 0.0898 1.0000 Uiso R . . . . .
H101 H 1.1809 0.7461 0.5884 0.0673 1.0000 Uiso R . . . . .
H102 H 1.2035 0.7904 0.7110 0.0794 1.0000 Uiso R . . . . .
H103 H 1.0658 0.7478 0.6347 0.0818 1.0000 Uiso R . . . . .
H111 H 1.0515 0.8792 0.7773 0.0205 1.0000 Uiso R . . . . .
H151 H 0.5624 0.8885 0.6384 0.0344 1.0000 Uiso R . . . . .
H171 H 0.8837 0.7749 0.7031 0.0296 1.0000 Uiso R . . . . .
H191 H 0.6175 1.2414 0.8193 0.0575 1.0000 Uiso R . . . . .
H192 H 0.7532 1.2098 0.8441 0.0343 1.0000 Uiso R . . . . .
H193 H 0.6409 1.1327 0.8562 0.0481 1.0000 Uiso R . . . . .
H201 H 0.6190 1.2396 0.6438 0.0727 1.0000 Uiso R . . . . .
H202 H 0.7561 1.2109 0.6666 0.0583 1.0000 Uiso R . . . . .
H203 H 0.6488 1.1317 0.5678 0.0560 1.0000 Uiso R . . . . .
H211 H 0.4559 1.1311 0.6682 0.0616 1.0000 Uiso R . . . . .
H212 H 0.4764 1.0235 0.7075 0.0517 1.0000 Uiso R . . . . .
H213 H 0.4775 1.0185 0.5924 0.0599 1.0000 Uiso R . . . . .
H231 H 0.5224 0.6015 0.4750 0.0687 1.0000 Uiso R . . . . .
H232 H 0.6286 0.6886 0.4663 0.0791 1.0000 Uiso R . . . . .
H233 H 0.5140 0.7328 0.5020 0.0889 1.0000 Uiso R . . . . .
H241 H 0.5017 0.6027 0.6442 0.0869 1.0000 Uiso R . . . . .
H242 H 0.5934 0.6918 0.7471 0.1195 1.0000 Uiso R . . . . .
H243 H 0.4929 0.7338 0.6687 0.1119 1.0000 Uiso R . . . . .
H251 H 0.6706 0.5335 0.5893 0.0759 1.0000 Uiso R . . . . .
H252 H 0.7664 0.6193 0.6920 0.0847 1.0000 Uiso R . . . . .
H253 H 0.7798 0.6172 0.5805 0.0677 1.0000 Uiso R . . . . .
H261 H 0.8245 1.4715 0.8135 0.0931 1.0000 Uiso R . . . . .
H262 H 0.9275 1.4551 0.9080 0.0915 1.0000 Uiso R . . . . .
H263 H 0.8502 1.3478 0.8135 0.0990 1.0000 Uiso R . . . . .
H271 H 0.8634 1.4326 0.6080 0.1245 1.0000 Uiso R . . . . .
H272 H 0.9900 1.3982 0.5896 0.1065 1.0000 Uiso R . . . . .
H273 H 0.8918 1.3089 0.6049 0.0888 1.0000 Uiso R . . . . .
H281 H 0.9876 1.6296 0.7798 0.1021 1.0000 Uiso R . . . . .
H282 H 1.0965 1.6234 0.8756 0.1319 1.0000 Uiso R . . . . .
H283 H 1.1189 1.6065 0.7646 0.0972 1.0000 Uiso R . . . . .
H291 H 1.3968 1.4959 0.7505 0.1308 1.0000 Uiso R . . . . .
H292 H 1.2632 1.5306 0.7201 0.1171 1.0000 Uiso R . . . . .
H293 H 1.2848 1.4083 0.6620 0.1944 1.0000 Uiso R . . . . .
H301 H 1.4417 1.3283 0.8566 0.1038 1.0000 Uiso R . . . . .
H302 H 1.3374 1.2695 0.8932 0.1049 1.0000 Uiso R . . . . .
H303 H 1.3279 1.2388 0.7726 0.0892 1.0000 Uiso R . . . . .
H311 H 1.4155 1.5532 0.9631 0.1070 1.0000 Uiso R . . . . .
H312 H 1.2834 1.5922 0.9466 0.1048 1.0000 Uiso R . . . . .
H313 H 1.3140 1.5015 1.0070 0.1184 1.0000 Uiso R . . . . .
H1071 H 0.4096 -0.0955 -0.1483 0.1727 0.5000 Uiso R . . . . .
H1072 H 0.5225 -0.1478 -0.0945 0.1727 0.5000 Uiso R . . . . .
H1073 H 0.3959 -0.1575 -0.0646 0.1727 0.5000 Uiso R . . . . .
H1021 H 0.4371 0.0966 -0.0926 0.1727 0.5000 Uiso R . . . . .
H1061 H 0.5789 -0.0709 0.1105 0.1727 0.5000 Uiso R . . . . .
H1051 H 0.6513 0.1018 0.2446 0.1727 0.5000 Uiso R . . . . .
H1041 H 0.6228 0.2708 0.2063 0.1727 0.5000 Uiso R . . . . .
H1031 H 0.5152 0.2695 0.0397 0.1727 0.5000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mg 0.0486 0.0363 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937
0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Mg1 . N1 . 91.13(10) yes
O1 . Mg1 . N3 . 95.39(10) yes
N1 . Mg1 . N3 . 89.26(10) yes
O1 . Mg1 . N5 . 127.76(11) yes
N1 . Mg1 . N5 . 122.10(11) yes
N3 . Mg1 . N5 . 121.33(11) yes
Mg1 . O1 . C13 . 136.54(19) yes
Mg1 . N1 . N2 . 116.79(17) yes
Mg1 . N1 . C1 . 137.0(2) yes
N2 . N1 . C1 . 105.6(2) yes
N1 . N2 . C3 . 110.9(2) yes
N1 . N2 . C11 . 123.1(2) yes
C3 . N2 . C11 . 126.0(2) yes
Mg1 . N3 . N4 . 116.06(17) yes
Mg1 . N3 . C6 . 138.1(2) yes
N4 . N3 . C6 . 105.2(2) yes
N3 . N4 . C8 . 110.9(2) yes
N3 . N4 . C11 . 121.5(2) yes
C8 . N4 . C11 . 126.3(3) yes
Mg1 . N5 . Si1 . 116.15(15) yes
Mg1 . N5 . Si2 . 119.84(15) yes
Si1 . N5 . Si2 . 123.82(16) yes
N5 . Si1 . C26 . 111.29(17) yes
N5 . Si1 . C27 . 109.79(19) yes
C26 . Si1 . C27 . 108.4(2) yes
N5 . Si1 . C28 . 115.08(19) yes
C26 . Si1 . C28 . 104.9(2) yes
C27 . Si1 . C28 . 107.0(2) yes
N5 . Si2 . C29 . 113.3(2) yes
N5 . Si2 . C30 . 109.58(16) yes
C29 . Si2 . C30 . 106.5(3) yes
N5 . Si2 . C31 . 114.22(18) yes
C29 . Si2 . C31 . 105.7(2) yes
C30 . Si2 . C31 . 107.1(2) yes
N1 . C1 . C2 . 110.4(3) yes
N1 . C1 . C4 . 119.7(3) yes
C2 . C1 . C4 . 129.9(3) yes
C1 . C2 . C3 . 106.6(3) yes
C1 . C2 . H21 . 126.7 no
C3 . C2 . H21 . 126.8 no
C2 . C3 . N2 . 106.6(3) yes
C2 . C3 . C5 . 130.4(3) yes
N2 . C3 . C5 . 123.0(3) yes
C1 . C4 . H41 . 110.1 no
C1 . C4 . H42 . 108.1 no
H41 . C4 . H42 . 110.1 no
C1 . C4 . H43 . 108.8 no
H41 . C4 . H43 . 110.1 no
H42 . C4 . H43 . 109.5 no
C3 . C5 . H51 . 109.3 no
C3 . C5 . H52 . 109.8 no
H51 . C5 . H52 . 109.5 no
C3 . C5 . H53 . 109.2 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
N3 . C6 . C7 . 110.5(3) yes
N3 . C6 . C9 . 121.0(3) yes
C7 . C6 . C9 . 128.4(3) yes
C6 . C7 . C8 . 106.7(3) yes
C6 . C7 . H71 . 126.8 no
C8 . C7 . H71 . 126.5 no
C7 . C8 . N4 . 106.6(3) yes
C7 . C8 . C10 . 130.7(3) yes
N4 . C8 . C10 . 122.7(3) yes
C6 . C9 . H91 . 109.1 no
C6 . C9 . H92 . 109.9 no
H91 . C9 . H92 . 109.6 no
C6 . C9 . H93 . 109.2 no
H91 . C9 . H93 . 109.6 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 109.3 no
C8 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 110.1 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
N2 . C11 . N4 . 110.2(2) yes
N2 . C11 . C12 . 117.1(2) yes
N4 . C11 . C12 . 113.7(2) yes
N2 . C11 . H111 . 105.0 no
N4 . C11 . H111 . 104.8 no
C12 . C11 . H111 . 104.7 no
C11 . C12 . C13 . 124.4(3) yes
C11 . C12 . C17 . 114.3(3) yes
C13 . C12 . C17 . 121.2(3) yes
C12 . C13 . O1 . 122.2(3) yes
C12 . C13 . C14 . 117.1(3) yes
O1 . C13 . C14 . 120.6(3) yes
C13 . C14 . C15 . 118.5(3) yes
C13 . C14 . C18 . 120.2(3) yes
C15 . C14 . C18 . 121.2(3) yes
C14 . C15 . C16 . 124.5(3) yes
C14 . C15 . H151 . 117.8 no
C16 . C15 . H151 . 117.7 no
C15 . C16 . C17 . 116.4(3) yes
C15 . C16 . C22 . 119.6(3) yes
C17 . C16 . C22 . 123.9(3) yes
C12 . C17 . C16 . 122.0(3) yes
C12 . C17 . H171 . 118.9 no
C16 . C17 . H171 . 119.1 no
C14 . C18 . C19 . 108.6(3) yes
C14 . C18 . C20 . 111.3(3) yes
C19 . C18 . C20 . 110.6(3) yes
C14 . C18 . C21 . 112.4(3) yes
C19 . C18 . C21 . 106.8(3) yes
C20 . C18 . C21 . 107.0(3) yes
C18 . C19 . H191 . 109.5 no
C18 . C19 . H192 . 109.4 no
H191 . C19 . H192 . 109.5 no
C18 . C19 . H193 . 109.5 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C18 . C20 . H201 . 109.6 no
C18 . C20 . H202 . 109.2 no
H201 . C20 . H202 . 109.5 no
C18 . C20 . H203 . 109.6 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C18 . C21 . H211 . 109.8 no
C18 . C21 . H212 . 108.7 no
H211 . C21 . H212 . 109.5 no
C18 . C21 . H213 . 109.9 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C16 . C22 . C23 . 108.8(3) yes
C16 . C22 . C24 . 110.3(3) yes
C23 . C22 . C24 . 109.1(3) yes
C16 . C22 . C25 . 111.6(3) yes
C23 . C22 . C25 . 108.2(3) yes
C24 . C22 . C25 . 108.8(4) yes
C22 . C23 . H231 . 109.4 no
C22 . C23 . H232 . 109.9 no
H231 . C23 . H232 . 109.5 no
C22 . C23 . H233 . 109.0 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C22 . C24 . H241 . 109.9 no
C22 . C24 . H242 . 109.8 no
H241 . C24 . H242 . 109.5 no
C22 . C24 . H243 . 108.6 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
C22 . C25 . H251 . 109.5 no
C22 . C25 . H252 . 108.9 no
H251 . C25 . H252 . 109.5 no
C22 . C25 . H253 . 110.0 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
Si1 . C26 . H261 . 109.6 no
Si1 . C26 . H262 . 109.3 no
H261 . C26 . H262 . 109.5 no
Si1 . C26 . H263 . 109.5 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
Si1 . C27 . H271 . 109.5 no
Si1 . C27 . H272 . 108.8 no
H271 . C27 . H272 . 109.5 no
Si1 . C27 . H273 . 110.0 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
Si1 . C28 . H281 . 109.5 no
Si1 . C28 . H282 . 109.2 no
H281 . C28 . H282 . 109.5 no
Si1 . C28 . H283 . 109.6 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
Si2 . C29 . H291 . 109.4 no
Si2 . C29 . H292 . 109.3 no
H291 . C29 . H292 . 109.5 no
Si2 . C29 . H293 . 109.7 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
Si2 . C30 . H301 . 109.2 no
Si2 . C30 . H302 . 109.7 no
H301 . C30 . H302 . 109.5 no
Si2 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
Si2 . C31 . H311 . 109.9 no
Si2 . C31 . H312 . 109.4 no
H311 . C31 . H312 . 109.5 no
Si2 . C31 . H313 . 109.1 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
C107 2_655 C101 . C106 2_655 119.18(19) yes
C107 2_655 C101 . C102 2_655 119.43(19) yes
C106 2_655 C101 . C102 2_655 121.3(3) yes
C107 2_655 C101 . C102 . 60.57(19) yes
C106 2_655 C101 . C102 . 58.7(3) yes
C102 2_655 C101 . C102 . 179.992 yes
C107 2_655 C101 . C106 . 60.82(19) yes
C106 2_655 C101 . C106 . 179.992 yes
C102 2_655 C101 . C106 . 58.7(3) yes
C102 . C101 . C106 . 121.3(3) yes
C107 2_655 C101 . C107 . 179.992 yes
C106 2_655 C101 . C107 . 60.82(19) yes
C102 2_655 C101 . C107 . 60.57(19) yes
C102 . C101 . C107 . 119.43(19) yes
C106 . C101 . C107 . 119.18(19) yes
C101 . C102 . C103 . 119.2(5) yes
C101 . C102 . H1021 . 120.5 no
C103 . C102 . H1021 . 120.2 no
C102 . C103 . C104 . 119.6(7) yes
C102 . C103 . H1031 . 120.6 no
C104 . C103 . H1031 . 119.7 no
C103 . C104 . C105 . 121.2(7) yes
C103 . C104 . H1041 . 119.8 no
C105 . C104 . H1041 . 119.0 no
C104 . C105 . C106 . 119.0(7) yes
C104 . C105 . H1051 . 120.5 no
C106 . C105 . H1051 . 120.6 no
C105 . C106 . C101 . 119.6(5) yes
C105 . C106 . H1061 . 120.5 no
C101 . C106 . H1061 . 120.0 no
C101 . C107 . H1071 . 109.1 no
C101 . C107 . H1072 . 109.7 no
H1071 . C107 . H1072 . 109.5 no
C101 . C107 . H1073 . 109.6 no
H1071 . C107 . H1073 . 109.5 no
H1072 . C107 . H1073 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 . O1 . 1.903(2) yes
Mg1 . N1 . 2.100(3) yes
Mg1 . N3 . 2.124(3) yes
Mg1 . N5 . 1.992(3) yes
O1 . C13 . 1.316(4) yes
N1 . N2 . 1.363(3) yes
N1 . C1 . 1.341(4) yes
N2 . C3 . 1.366(4) yes
N2 . C11 . 1.469(3) yes
N3 . N4 . 1.376(3) yes
N3 . C6 . 1.338(4) yes
N4 . C8 . 1.362(4) yes
N4 . C11 . 1.466(4) yes
N5 . Si1 . 1.705(3) yes
N5 . Si2 . 1.694(3) yes
Si1 . C26 . 1.859(5) yes
Si1 . C27 . 1.877(5) yes
Si1 . C28 . 1.884(4) yes
Si2 . C29 . 1.885(5) yes
Si2 . C30 . 1.873(4) yes
Si2 . C31 . 1.880(4) yes
C1 . C2 . 1.391(5) yes
C1 . C4 . 1.501(5) yes
C2 . C3 . 1.368(4) yes
C2 . H21 . 1.000 no
C3 . C5 . 1.491(5) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C4 . H43 . 1.000 no
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . C7 . 1.393(5) yes
C6 . C9 . 1.486(5) yes
C7 . C8 . 1.366(5) yes
C7 . H71 . 1.000 no
C8 . C10 . 1.500(5) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . C12 . 1.526(4) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.411(4) yes
C12 . C17 . 1.404(4) yes
C13 . C14 . 1.437(4) yes
C14 . C15 . 1.388(4) yes
C14 . C18 . 1.540(5) yes
C15 . C16 . 1.397(5) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.379(4) yes
C16 . C22 . 1.540(4) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.540(5) yes
C18 . C20 . 1.525(5) yes
C18 . C21 . 1.537(5) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C19 . H193 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . C23 . 1.527(5) yes
C22 . C24 . 1.519(5) yes
C22 . C25 . 1.522(6) yes
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C23 . H233 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C28 . H283 . 1.000 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C29 . H293 . 1.000 no
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C31 . H313 . 1.000 no
C101 . C107 2_655 1.523(5) yes
C101 . C106 2_655 1.393(5) yes
C101 . C102 2_655 1.392(5) yes
C101 . C102 . 1.392(5) yes
C101 . C106 . 1.393(5) yes
C101 . C107 . 1.523(5) yes
C102 . C103 . 1.392(5) yes
C102 . H1021 . 1.000 no
C103 . C104 . 1.390(5) yes
C103 . H1031 . 1.000 no
C104 . C105 . 1.402(5) yes
C104 . H1041 . 1.000 no
C105 . C106 . 1.393(5) yes
C105 . H1051 . 1.000 no
C106 . H1061 . 1.000 no
C107 . H1071 . 1.000 no
C107 . H1072 . 1.000 no
C107 . H1073 . 1.000 no
