#------------------------------------------------------------------------------
#$Date: 2021-05-16 12:36:21 +0300 (Sun, 16 May 2021) $
#$Revision: 265253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/74/4347406.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_4347406
loop_
_publ_author_name
'Jeong, So Yi'
'Lalancette, Roger A.'
'Lin, Huina'
'Lupinska, Patrycja'
'Shipman, Patrick O.'
'John, Alexandra'
'Sheridan, John B.'
'Jäkle, Frieder'
_publ_section_title
;
 "Third-Generation"-Type Functional Tris(2-pyridyl)borate
 Ligands and Their Transition-Metal Complexes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3605
_journal_page_last               3615
_journal_paper_doi               10.1021/acs.inorgchem.6b00124
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C48 H50 B2 Mg N6 SI2, 5/3(C6 H12)'
_chemical_formula_sum            'C58 H70 B2 Mg N6 Si2'
_chemical_formula_weight         953.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.575(4)
_cell_angle_beta                 100.809(4)
_cell_angle_gamma                103.320(4)
_cell_formula_units_Z            3
_cell_length_a                   9.2521(6)
_cell_length_b                   19.3245(13)
_cell_length_c                   24.5948(17)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.71
_cell_measurement_theta_min      2.69
_cell_volume                     4083.2(5)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.845
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28201
_diffrn_reflns_point_group_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.195
_diffrn_reflns_theta_min         1.882
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.7825
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008b)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         12494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0541P)²+11.8474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9569
_reflns_number_total             12494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00124_si_002.cif
_cod_data_source_block           MgTpybSi2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2021-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C174 H210 B6 Mg3 N18 Si6'
_cod_original_formula_weight         2859.93
_cod_original_formula_moiety         '3(C48 H50 B2 Mg N6 SI2), 5(C6 H12)'
_cod_original_formula_units_Z            1
_cod_database_code               4347406
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mg1 Mg 0.36650(13) 0.35501(7) 0.30945(5) 0.0148(3) Uani 1 1 d . . .
Mg2 Mg 1.0000 1.0000 0.0000 0.0157(4) Uani 1 2 d S . P
Si1 Si 1.06501(12) 0.23130(6) 0.59356(4) 0.0197(2) Uani 1 1 d . . .
Si2 Si -0.30742(12) 0.39938(6) -0.02257(4) 0.0189(2) Uani 1 1 d . . .
Si3 Si 0.35144(13) 0.82899(6) 0.23726(5) 0.0259(3) Uani 1 1 d . . .
N1 N 0.4206(3) 0.25604(17) 0.32227(13) 0.0166(7) Uani 1 1 d . . .
N2 N 0.3584(3) 0.37791(17) 0.39914(12) 0.0158(7) Uani 1 1 d . . .
N3 N 0.6143(3) 0.40619(17) 0.33970(12) 0.0168(7) Uani 1 1 d . . .
N4 N 0.3098(3) 0.45710(17) 0.29743(12) 0.0161(7) Uani 1 1 d . . .
N5 N 0.3585(3) 0.33379(17) 0.22041(12) 0.0154(7) Uani 1 1 d . . .
N6 N 0.1189(3) 0.29961(17) 0.28459(13) 0.0162(7) Uani 1 1 d . . .
N7 N 0.7518(3) 0.95089(17) -0.03026(13) 0.0172(7) Uani 1 1 d . . .
N8 N 1.0089(3) 0.90250(17) 0.03328(13) 0.0176(7) Uani 1 1 d . . .
N9 N 0.9534(3) 1.04528(16) 0.07874(13) 0.0162(7) Uani 1 1 d . . .
B1 B 0.6037(5) 0.3357(2) 0.41906(17) 0.0145(9) Uani 1 1 d . . .
B2 B 0.1058(5) 0.3741(2) 0.20830(17) 0.0151(9) Uani 1 1 d . . .
B3 B 0.7655(5) 0.9158(2) 0.06636(18) 0.0166(9) Uani 1 1 d . . .
C1 C 0.5221(4) 0.2573(2) 0.37086(15) 0.0163(8) Uani 1 1 d . . .
C2 C 0.5526(4) 0.1911(2) 0.37719(16) 0.0205(8) Uani 1 1 d . . .
H2 H 0.6210 0.1904 0.4110 0.025 Uiso 1 1 calc R U .
C3 C 0.4863(4) 0.1267(2) 0.33575(17) 0.0239(9) Uani 1 1 d . . .
H3 H 0.5093 0.0826 0.3409 0.029 Uiso 1 1 calc R U .
C4 C 0.3858(4) 0.1276(2) 0.28649(18) 0.0244(9) Uani 1 1 d . . .
H4 H 0.3393 0.0845 0.2569 0.029 Uiso 1 1 calc R U .
C5 C 0.3558(4) 0.1929(2) 0.28203(16) 0.0181(8) Uani 1 1 d . . .
H5 H 0.2854 0.1938 0.2488 0.022 Uiso 1 1 calc R U .
C6 C 0.4709(4) 0.37082(19) 0.44091(15) 0.0135(7) Uani 1 1 d . . .
C7 C 0.4708(4) 0.3979(2) 0.49758(15) 0.0176(8) Uani 1 1 d . . .
H7 H 0.5507 0.3953 0.5271 0.021 Uiso 1 1 calc R U .
C8 C 0.3575(4) 0.4283(2) 0.51197(16) 0.0185(8) Uani 1 1 d . . .
H8 H 0.3591 0.4461 0.5508 0.022 Uiso 1 1 calc R U .
C9 C 0.2417(4) 0.4323(2) 0.46889(16) 0.0188(8) Uani 1 1 d . . .
H9 H 0.1606 0.4516 0.4773 0.023 Uiso 1 1 calc R U .
C10 C 0.2482(4) 0.4075(2) 0.41359(15) 0.0175(8) Uani 1 1 d . . .
H10 H 0.1708 0.4114 0.3838 0.021 Uiso 1 1 calc R U .
C11 C 0.6903(4) 0.3990(2) 0.39063(15) 0.0149(8) Uani 1 1 d . . .
C12 C 0.8341(4) 0.4495(2) 0.41699(15) 0.0171(8) Uani 1 1 d . . .
H12 H 0.8867 0.4470 0.4533 0.021 Uiso 1 1 calc R U .
C13 C 0.9009(4) 0.5024(2) 0.39166(17) 0.0203(8) Uani 1 1 d . . .
H13 H 0.9973 0.5362 0.4106 0.024 Uiso 1 1 calc R U .
C14 C 0.8254(4) 0.5055(2) 0.33810(17) 0.0234(9) Uani 1 1 d . . .
H14 H 0.8703 0.5394 0.3184 0.028 Uiso 1 1 calc R U .
C15 C 0.6816(4) 0.4571(2) 0.31483(16) 0.0205(8) Uani 1 1 d . . .
H15 H 0.6268 0.4600 0.2789 0.025 Uiso 1 1 calc R U .
C16 C 0.1877(4) 0.4534(2) 0.25473(15) 0.0157(8) Uani 1 1 d . . .
C17 C 0.1289(4) 0.5142(2) 0.25626(16) 0.0203(8) Uani 1 1 d . . .
H17 H 0.0413 0.5114 0.2278 0.024 Uiso 1 1 calc R U .
C18 C 0.1954(4) 0.5782(2) 0.29824(16) 0.0221(9) Uani 1 1 d . . .
H18 H 0.1537 0.6188 0.2988 0.027 Uiso 1 1 calc R U .
C19 C 0.3240(4) 0.5822(2) 0.33959(16) 0.0232(9) Uani 1 1 d . . .
H19 H 0.3746 0.6258 0.3683 0.028 Uiso 1 1 calc R U .
C20 C 0.3749(4) 0.5207(2) 0.33728(16) 0.0194(8) Uani 1 1 d . . .
H20 H 0.4621 0.5229 0.3657 0.023 Uiso 1 1 calc R U .
C21 C 0.2348(4) 0.33931(19) 0.18326(15) 0.0146(8) Uani 1 1 d . . .
C22 C 0.2223(4) 0.3145(2) 0.12476(16) 0.0194(8) Uani 1 1 d . . .
H22 H 0.1364 0.3173 0.0981 0.023 Uiso 1 1 calc R U .
C23 C 0.3321(4) 0.2862(2) 0.10507(16) 0.0205(8) Uani 1 1 d . . .
H23 H 0.3214 0.2694 0.0653 0.025 Uiso 1 1 calc R U .
C24 C 0.4577(4) 0.2825(2) 0.14393(16) 0.0209(8) Uani 1 1 d . . .
H24 H 0.5358 0.2639 0.1317 0.025 Uiso 1 1 calc R U .
C25 C 0.4652(4) 0.3066(2) 0.20048(16) 0.0210(9) Uani 1 1 d . . .
H25 H 0.5508 0.3040 0.2274 0.025 Uiso 1 1 calc R U .
C26 C 0.0254(4) 0.3243(2) 0.24774(15) 0.0147(8) Uani 1 1 d . . .
C27 C -0.1286(4) 0.3122(2) 0.25008(16) 0.0196(8) Uani 1 1 d . . .
H27 H -0.1940 0.3318 0.2264 0.023 Uiso 1 1 calc R U .
C28 C -0.1869(4) 0.2724(2) 0.28608(16) 0.0229(9) Uani 1 1 d . . .
H28 H -0.2912 0.2650 0.2874 0.028 Uiso 1 1 calc R U .
C29 C -0.0922(4) 0.2432(2) 0.32013(16) 0.0183(8) Uani 1 1 d . . .
H29 H -0.1301 0.2132 0.3437 0.022 Uiso 1 1 calc R U .
C30 C 0.0599(4) 0.2595(2) 0.31835(15) 0.0176(8) Uani 1 1 d . . .
H30 H 0.1269 0.2412 0.3425 0.021 Uiso 1 1 calc R U .
C31 C 0.7221(4) 0.3172(2) 0.46962(15) 0.0155(8) Uani 1 1 d . . .
C32 C 0.6820(4) 0.2903(2) 0.51537(15) 0.0171(8) Uani 1 1 d . . .
H32 H 0.5827 0.2884 0.5212 0.021 Uiso 1 1 calc R U .
C33 C 0.7813(4) 0.2661(2) 0.55286(16) 0.0217(9) Uani 1 1 d . . .
H33 H 0.7487 0.2500 0.5839 0.026 Uiso 1 1 calc R U .
C34 C 0.9273(4) 0.2649(2) 0.54595(15) 0.0182(8) Uani 1 1 d . . .
C35 C 0.9680(4) 0.2897(2) 0.49923(16) 0.0189(8) Uani 1 1 d . . .
H35 H 1.0658 0.2896 0.4925 0.023 Uiso 1 1 calc R U .
C36 C 0.8689(4) 0.3144(2) 0.46250(15) 0.0167(8) Uani 1 1 d . . .
H36 H 0.9013 0.3302 0.4313 0.020 Uiso 1 1 calc R U .
C37 C 1.0889(6) 0.1441(3) 0.55395(18) 0.0367(11) Uani 1 1 d . . .
H37A H 1.1655 0.1284 0.5783 0.055 Uiso 1 1 calc R U .
H37B H 1.1228 0.1520 0.5196 0.055 Uiso 1 1 calc R U .
H37C H 0.9909 0.1062 0.5431 0.055 Uiso 1 1 calc R U .
C38 C 0.9905(5) 0.2151(2) 0.65678(17) 0.0293(10) Uani 1 1 d . . .
H38A H 0.8935 0.1765 0.6443 0.044 Uiso 1 1 calc R U .
H38B H 0.9738 0.2603 0.6767 0.044 Uiso 1 1 calc R U .
H38C H 1.0650 0.2000 0.6826 0.044 Uiso 1 1 calc R U .
C39 C 1.2557(5) 0.3009(3) 0.61588(19) 0.0342(11) Uani 1 1 d . . .
H39A H 1.2456 0.3473 0.6365 0.051 Uiso 1 1 calc R U .
H39B H 1.2932 0.3082 0.5821 0.051 Uiso 1 1 calc R U .
H39C H 1.3282 0.2836 0.6408 0.051 Uiso 1 1 calc R U .
C40 C -0.0108(4) 0.3816(2) 0.15227(15) 0.0143(8) Uani 1 1 d . . .
C41 C -0.1466(4) 0.3277(2) 0.12217(15) 0.0161(8) Uani 1 1 d . . .
H41 H -0.1801 0.2868 0.1375 0.019 Uiso 1 1 calc R U .
C42 C -0.2341(4) 0.3319(2) 0.07079(15) 0.0165(8) Uani 1 1 d . . .
H42 H -0.3263 0.2946 0.0528 0.020 Uiso 1 1 calc R U .
C43 C -0.1896(4) 0.3899(2) 0.04494(15) 0.0176(8) Uani 1 1 d . . .
C44 C -0.0521(4) 0.4427(2) 0.07386(16) 0.0192(8) Uani 1 1 d . . .
H44 H -0.0163 0.4825 0.0578 0.023 Uiso 1 1 calc R U .
C45 C 0.0332(4) 0.4385(2) 0.12528(16) 0.0177(8) Uani 1 1 d . . .
H45 H 0.1258 0.4757 0.1431 0.021 Uiso 1 1 calc R U .
C46 C -0.2321(5) 0.3661(2) -0.08533(16) 0.0288(10) Uani 1 1 d . . .
H46A H -0.1217 0.3889 -0.0771 0.043 Uiso 1 1 calc R U .
H46B H -0.2837 0.3791 -0.1190 0.043 Uiso 1 1 calc R U .
H46C H -0.2515 0.3128 -0.0927 0.043 Uiso 1 1 calc R U .
C47 C -0.2995(5) 0.4987(2) -0.01435(17) 0.0253(9) Uani 1 1 d . . .
H47A H -0.3385 0.5154 0.0187 0.038 Uiso 1 1 calc R U .
H47B H -0.3625 0.5053 -0.0488 0.038 Uiso 1 1 calc R U .
H47C H -0.1934 0.5275 -0.0087 0.038 Uiso 1 1 calc R U .
C48 C -0.5085(4) 0.3421(2) -0.03401(18) 0.0308(10) Uani 1 1 d . . .
H48A H -0.5095 0.2906 -0.0381 0.046 Uiso 1 1 calc R U .
H48B H -0.5719 0.3478 -0.0687 0.046 Uiso 1 1 calc R U .
H48C H -0.5492 0.3579 -0.0013 0.046 Uiso 1 1 calc R U .
C49 C 0.6707(4) 0.9143(2) 0.00179(16) 0.0166(8) Uani 1 1 d . . .
C50 C 0.5168(4) 0.8756(2) -0.02312(16) 0.0192(8) Uani 1 1 d . . .
H50 H 0.4609 0.8473 -0.0022 0.023 Uiso 1 1 calc R U .
C51 C 0.4445(4) 0.8776(2) -0.07701(17) 0.0232(9) Uani 1 1 d . . .
H51 H 0.3394 0.8526 -0.0926 0.028 Uiso 1 1 calc R U .
C52 C 0.5289(4) 0.9172(2) -0.10805(17) 0.0244(9) Uani 1 1 d . . .
H52 H 0.4827 0.9204 -0.1450 0.029 Uiso 1 1 calc R U .
C53 C 0.6825(4) 0.9517(2) -0.08337(15) 0.0196(8) Uani 1 1 d . . .
H53 H 0.7416 0.9771 -0.1049 0.023 Uiso 1 1 calc R U .
C54 C 0.8878(4) 0.8690(2) 0.05252(15) 0.0154(8) Uani 1 1 d . . .
C55 C 0.8680(4) 0.7954(2) 0.05424(15) 0.0183(8) Uani 1 1 d . . .
H55 H 0.7820 0.7707 0.0658 0.022 Uiso 1 1 calc R U .
C56 C 0.9705(4) 0.7579(2) 0.03951(16) 0.0225(9) Uani 1 1 d . . .
H56 H 0.9549 0.7079 0.0406 0.027 Uiso 1 1 calc R U .
C57 C 1.0974(4) 0.7945(2) 0.02291(16) 0.0224(9) Uani 1 1 d . . .
H57 H 1.1722 0.7708 0.0140 0.027 Uiso 1 1 calc R U .
C58 C 1.1107(4) 0.8661(2) 0.01986(16) 0.0210(9) Uani 1 1 d . . .
H58 H 1.1954 0.8911 0.0077 0.025 Uiso 1 1 calc R U .
C59 C 0.8556(4) 1.0011(2) 0.10192(15) 0.0166(8) Uani 1 1 d . . .
C60 C 0.8359(4) 1.0320(2) 0.15557(16) 0.0226(9) Uani 1 1 d . . .
H60 H 0.7711 1.0024 0.1731 0.027 Uiso 1 1 calc R U .
C61 C 0.9081(4) 1.1040(2) 0.18332(16) 0.0230(9) Uani 1 1 d . . .
H61 H 0.8925 1.1237 0.2194 0.028 Uiso 1 1 calc R U .
C62 C 1.0036(4) 1.1477(2) 0.15820(17) 0.0231(9) Uani 1 1 d . . .
H62 H 1.0531 1.1977 0.1761 0.028 Uiso 1 1 calc R U .
C63 C 1.0237(4) 1.1157(2) 0.10649(16) 0.0195(8) Uani 1 1 d . . .
H63 H 1.0907 1.1447 0.0893 0.023 Uiso 1 1 calc R U .
C64 C 0.6536(4) 0.8823(2) 0.10497(16) 0.0163(8) Uani 1 1 d . . .
C65 C 0.5148(4) 0.9000(2) 0.10494(16) 0.0201(8) Uani 1 1 d . . .
H65 H 0.4803 0.9253 0.0777 0.024 Uiso 1 1 calc R U .
C66 C 0.4245(4) 0.8826(2) 0.14267(17) 0.0237(9) Uani 1 1 d . . .
H66 H 0.3311 0.8958 0.1402 0.028 Uiso 1 1 calc R U .
C67 C 0.4695(4) 0.8460(2) 0.18407(16) 0.0221(9) Uani 1 1 d . . .
C68 C 0.6089(5) 0.8289(2) 0.18578(16) 0.0238(9) Uani 1 1 d . . .
H68 H 0.6443 0.8047 0.2137 0.029 Uiso 1 1 calc R U .
C69 C 0.6977(4) 0.8466(2) 0.14752(16) 0.0194(8) Uani 1 1 d . . .
H69 H 0.7917 0.8340 0.1504 0.023 Uiso 1 1 calc R U .
C70 C 0.3949(6) 0.9147(3) 0.2923(2) 0.0506(14) Uani 1 1 d . . .
H70A H 0.3301 0.9076 0.3192 0.076 Uiso 1 1 calc R U .
H70B H 0.3749 0.9538 0.2742 0.076 Uiso 1 1 calc R U .
H70C H 0.5028 0.9283 0.3128 0.076 Uiso 1 1 calc R U .
C71 C 0.3962(9) 0.7576(4) 0.2719(3) 0.089(2) Uani 1 1 d . U .
H71A H 0.5046 0.7728 0.2919 0.134 Uiso 1 1 calc R U .
H71B H 0.3749 0.7119 0.2430 0.134 Uiso 1 1 calc R U .
H71C H 0.3330 0.7499 0.2992 0.134 Uiso 1 1 calc R U .
C72 C 0.1449(7) 0.8039(4) 0.2010(3) 0.083(2) Uani 1 1 d . U .
H72A H 0.1184 0.7576 0.1723 0.125 Uiso 1 1 calc R U .
H72B H 0.1241 0.8425 0.1824 0.125 Uiso 1 1 calc R U .
H72C H 0.0835 0.7985 0.2291 0.125 Uiso 1 1 calc R U .
C73 C 0.8397(5) 0.0473(3) 0.3406(2) 0.0400(12) Uani 1 1 d . . .
H73A H 0.8539 0.0813 0.3152 0.048 Uiso 1 1 calc R U .
H73B H 0.7354 0.0412 0.3470 0.048 Uiso 1 1 calc R U .
C74 C 0.8542(5) -0.0267(3) 0.3115(2) 0.0394(12) Uani 1 1 d . . .
H74A H 0.8274 -0.0626 0.3345 0.047 Uiso 1 1 calc R U .
H74B H 0.7818 -0.0445 0.2735 0.047 Uiso 1 1 calc R U .
C75 C 1.0165(6) -0.0202(3) 0.30487(19) 0.0393(12) Uani 1 1 d . . .
H75A H 1.0389 0.0116 0.2784 0.047 Uiso 1 1 calc R U .
H75B H 1.0255 -0.0692 0.2881 0.047 Uiso 1 1 calc R U .
C76 C 1.1325(5) 0.0118(2) 0.3620(2) 0.0349(11) Uani 1 1 d . . .
H76A H 1.1162 -0.0222 0.3872 0.042 Uiso 1 1 calc R U .
H76B H 1.2372 0.0174 0.3561 0.042 Uiso 1 1 calc R U .
C77 C 1.1177(5) 0.0859(3) 0.3903(2) 0.0354(11) Uani 1 1 d . . .
H77A H 1.1905 0.1043 0.4281 0.043 Uiso 1 1 calc R U .
H77B H 1.1442 0.1213 0.3668 0.043 Uiso 1 1 calc R U .
C78 C 0.9560(5) 0.0803(3) 0.3972(2) 0.0378(11) Uani 1 1 d . . .
H78A H 0.9339 0.0496 0.4244 0.045 Uiso 1 1 calc R U .
H78B H 0.9476 0.1297 0.4133 0.045 Uiso 1 1 calc R U .
C79 C 0.4460(5) 0.4210(3) 0.7768(2) 0.0356(11) Uani 1 1 d . . .
H79A H 0.3976 0.4300 0.7404 0.043 Uiso 1 1 calc R U .
H79B H 0.5469 0.4135 0.7739 0.043 Uiso 1 1 calc R U .
C80 C 0.4687(5) 0.4873(3) 0.8248(2) 0.0410(12) Uani 1 1 d . . .
H80A H 0.5300 0.4812 0.8603 0.049 Uiso 1 1 calc R U .
H80B H 0.5263 0.5316 0.8154 0.049 Uiso 1 1 calc R U .
C81 C 0.3173(6) 0.4973(3) 0.8344(2) 0.0424(13) Uani 1 1 d . . .
H81A H 0.2620 0.5099 0.8008 0.051 Uiso 1 1 calc R U .
H81B H 0.3363 0.5385 0.8678 0.051 Uiso 1 1 calc R U .
C82 C 0.2178(6) 0.4283(3) 0.8445(2) 0.0453(13) Uani 1 1 d . . .
H82A H 0.2669 0.4190 0.8808 0.054 Uiso 1 1 calc R U .
H82B H 0.1169 0.4355 0.8477 0.054 Uiso 1 1 calc R U .
C83 C 0.1959(6) 0.3632(3) 0.7964(2) 0.0455(13) Uani 1 1 d . . .
H83A H 0.1356 0.3702 0.7610 0.055 Uiso 1 1 calc R U .
H83B H 0.1369 0.3187 0.8051 0.055 Uiso 1 1 calc R U .
C84 C 0.3465(6) 0.3524(2) 0.7867(2) 0.0388(12) Uani 1 1 d . . .
H84A H 0.3268 0.3113 0.7531 0.047 Uiso 1 1 calc R U .
H84B H 0.4015 0.3394 0.8202 0.047 Uiso 1 1 calc R U .
C85 C 0.5153(8) 0.0749(3) 0.5253(4) 0.091(3) Uani 1 1 d . . .
H85A H 0.4813 0.1195 0.5231 0.109 Uiso 1 1 calc R U .
H85B H 0.5939 0.0864 0.5615 0.109 Uiso 1 1 calc R U .
C86 C 0.5850(9) 0.0591(4) 0.4796(3) 0.082(2) Uani 1 1 d . . .
H86A H 0.6816 0.0979 0.4860 0.099 Uiso 1 1 calc R U .
H86B H 0.5165 0.0603 0.4438 0.099 Uiso 1 1 calc R U .
C87 C 0.6198(6) -0.0152(3) 0.4724(3) 0.0572(15) Uani 1 1 d . . .
H87A H 0.6466 -0.0276 0.4354 0.069 Uiso 1 1 calc R U .
H87B H 0.7092 -0.0122 0.5029 0.069 Uiso 1 1 calc R U .
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'
N N 0.0311 0.0180 '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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
N5 Mg1 N1 95.79(12) . .
N5 Mg1 N2 175.91(12) . .
N1 Mg1 N2 86.67(12) . .
N5 Mg1 N3 96.90(12) . .
N1 Mg1 N3 85.31(12) . .
N2 Mg1 N3 86.53(12) . .
N5 Mg1 N6 86.51(12) . .
N1 Mg1 N6 91.67(12) . .
N2 Mg1 N6 90.16(12) . .
N3 Mg1 N6 175.65(12) . .
N5 Mg1 N4 84.99(12) . .
N1 Mg1 N4 179.19(13) . .
N2 Mg1 N4 92.54(12) . .
N3 Mg1 N4 94.83(12) . .
N6 Mg1 N4 88.14(11) . .
N9 Mg2 N9 180.00(8) . 2_775
N9 Mg2 N7 86.12(11) . .
N9 Mg2 N7 93.88(11) 2_775 .
N9 Mg2 N7 93.88(11) . 2_775
N9 Mg2 N7 86.12(11) 2_775 2_775
N7 Mg2 N7 180.0 . 2_775
N9 Mg2 N8 93.31(11) . 2_775
N9 Mg2 N8 86.69(11) 2_775 2_775
N7 Mg2 N8 93.09(11) . 2_775
N7 Mg2 N8 86.91(11) 2_775 2_775
N9 Mg2 N8 86.69(11) . .
N9 Mg2 N8 93.31(11) 2_775 .
N7 Mg2 N8 86.91(11) . .
N7 Mg2 N8 93.09(11) 2_775 .
N8 Mg2 N8 180.0 2_775 .
C38 Si1 C37 109.4(2) . .
C38 Si1 C39 110.8(2) . .
C37 Si1 C39 108.1(2) . .
C38 Si1 C34 109.49(18) . .
C37 Si1 C34 109.91(18) . .
C39 Si1 C34 109.06(18) . .
C43 Si2 C48 108.77(18) . .
C43 Si2 C47 107.53(17) . .
C48 Si2 C47 111.06(19) . .
C43 Si2 C46 110.85(17) . .
C48 Si2 C46 108.2(2) . .
C47 Si2 C46 110.46(19) . .
C71 Si3 C70 108.6(3) . .
C71 Si3 C72 111.0(4) . .
C70 Si3 C72 108.0(3) . .
C71 Si3 C67 111.3(2) . .
C70 Si3 C67 108.4(2) . .
C72 Si3 C67 109.4(2) . .
C5 N1 C1 120.2(3) . .
C5 N1 Mg1 120.0(2) . .
C1 N1 Mg1 119.8(2) . .
C10 N2 C6 119.7(3) . .
C10 N2 Mg1 118.2(2) . .
C6 N2 Mg1 121.7(2) . .
C15 N3 C11 119.8(3) . .
C15 N3 Mg1 119.1(2) . .
C11 N3 Mg1 119.4(2) . .
C20 N4 C16 118.8(3) . .
C20 N4 Mg1 120.9(2) . .
C16 N4 Mg1 119.2(2) . .
C25 N5 C21 119.9(3) . .
C25 N5 Mg1 120.3(2) . .
C21 N5 Mg1 119.3(2) . .
C30 N6 C26 119.7(3) . .
C30 N6 Mg1 118.2(2) . .
C26 N6 Mg1 118.9(2) . .
C53 N7 C49 120.0(3) . .
C53 N7 Mg2 118.7(3) . .
C49 N7 Mg2 121.0(2) . .
C58 N8 C54 120.1(3) . .
C58 N8 Mg2 118.2(2) . .
C54 N8 Mg2 119.1(2) . .
C63 N9 C59 120.4(3) . .
C63 N9 Mg2 120.4(3) . .
C59 N9 Mg2 119.2(2) . .
C11 B1 C31 112.7(3) . .
C11 B1 C1 111.2(3) . .
C31 B1 C1 106.0(3) . .
C11 B1 C6 102.4(3) . .
C31 B1 C6 114.6(3) . .
C1 B1 C6 110.1(3) . .
C40 B2 C26 115.4(3) . .
C40 B2 C16 112.4(3) . .
C26 B2 C16 101.7(3) . .
C40 B2 C21 105.3(3) . .
C26 B2 C21 111.1(3) . .
C16 B2 C21 111.1(3) . .
C64 B3 C54 114.2(3) . .
C64 B3 C49 112.9(3) . .
C54 B3 C49 102.4(3) . .
C64 B3 C59 105.9(3) . .
C54 B3 C59 111.2(3) . .
C49 B3 C59 110.3(3) . .
N1 C1 C2 117.5(3) . .
N1 C1 B1 119.5(3) . .
C2 C1 B1 123.0(3) . .
C3 C2 C1 122.1(3) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C2 C3 C4 119.0(4) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 117.6(4) . .
C5 C4 H4 121.2 . .
C3 C4 H4 121.2 . .
N1 C5 C4 123.7(3) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N2 C6 C7 118.0(3) . .
N2 C6 B1 116.2(3) . .
C7 C6 B1 125.6(3) . .
C8 C7 C6 121.8(3) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C7 C8 C9 119.0(3) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
C10 C9 C8 117.7(3) . .
C10 C9 H9 121.2 . .
C8 C9 H9 121.2 . .
N2 C10 C9 123.7(3) . .
N2 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N3 C11 C12 117.6(3) . .
N3 C11 B1 117.9(3) . .
C12 C11 B1 124.4(3) . .
C13 C12 C11 122.1(3) . .
C13 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C12 C13 C14 119.1(4) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C15 C14 C13 116.9(4) . .
C15 C14 H14 121.6 . .
C13 C14 H14 121.6 . .
N3 C15 C14 124.3(3) . .
N3 C15 H15 117.8 . .
C14 C15 H15 117.8 . .
N4 C16 C17 118.5(3) . .
N4 C16 B2 117.7(3) . .
C17 C16 B2 123.4(3) . .
C18 C17 C16 121.6(3) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C17 C18 C19 119.1(3) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C20 C19 C18 117.3(4) . .
C20 C19 H19 121.4 . .
C18 C19 H19 121.4 . .
N4 C20 C19 124.6(3) . .
N4 C20 H20 117.7 . .
C19 C20 H20 117.7 . .
N5 C21 C22 117.8(3) . .
N5 C21 B2 119.4(3) . .
C22 C21 B2 122.8(3) . .
C23 C22 C21 121.6(3) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C24 119.2(3) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C25 C24 C23 117.5(3) . .
C25 C24 H24 121.2 . .
C23 C24 H24 121.2 . .
N5 C25 C24 124.0(3) . .
N5 C25 H25 118.0 . .
C24 C25 H25 118.0 . .
N6 C26 C27 118.1(3) . .
N6 C26 B2 117.1(3) . .
C27 C26 B2 124.5(3) . .
C28 C27 C26 121.3(3) . .
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
C27 C28 C29 119.4(3) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C30 C29 C28 117.2(3) . .
C30 C29 H29 121.4 . .
C28 C29 H29 121.4 . .
N6 C30 C29 124.0(3) . .
N6 C30 H30 118.0 . .
C29 C30 H30 118.0 . .
C32 C31 C36 114.5(3) . .
C32 C31 B1 125.2(3) . .
C36 C31 B1 119.2(3) . .
C33 C32 C31 123.0(3) . .
C33 C32 H32 118.5 . .
C31 C32 H32 118.5 . .
C32 C33 C34 121.9(4) . .
C32 C33 H33 119.1 . .
C34 C33 H33 119.1 . .
C33 C34 C35 115.9(3) . .
C33 C34 Si1 124.2(3) . .
C35 C34 Si1 119.8(3) . .
C36 C35 C34 121.7(3) . .
C36 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C35 C36 C31 122.9(3) . .
C35 C36 H36 118.6 . .
C31 C36 H36 118.6 . .
Si1 C37 H37A 109.5 . .
Si1 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
Si1 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Si1 C38 H38A 109.5 . .
Si1 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
Si1 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Si1 C39 H39A 109.5 . .
Si1 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
Si1 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C45 114.7(3) . .
C41 C40 B2 124.2(3) . .
C45 C40 B2 120.3(3) . .
C42 C41 C40 122.7(3) . .
C42 C41 H41 118.7 . .
C40 C41 H41 118.7 . .
C41 C42 C43 121.8(3) . .
C41 C42 H42 119.1 . .
C43 C42 H42 119.1 . .
C44 C43 C42 115.9(3) . .
C44 C43 Si2 121.0(3) . .
C42 C43 Si2 123.1(3) . .
C45 C44 C43 121.9(4) . .
C45 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
C44 C45 C40 123.0(3) . .
C44 C45 H45 118.5 . .
C40 C45 H45 118.5 . .
Si2 C46 H46A 109.5 . .
Si2 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
Si2 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
Si2 C47 H47A 109.5 . .
Si2 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
Si2 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
Si2 C48 H48A 109.5 . .
Si2 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
Si2 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N7 C49 C50 118.2(3) . .
N7 C49 B3 116.7(3) . .
C50 C49 B3 125.0(3) . .
C51 C50 C49 121.9(4) . .
C51 C50 H50 119.1 . .
C49 C50 H50 119.1 . .
C50 C51 C52 118.6(4) . .
C50 C51 H51 120.7 . .
C52 C51 H51 120.7 . .
C53 C52 C51 118.1(3) . .
C53 C52 H52 121.0 . .
C51 C52 H52 121.0 . .
N7 C53 C52 123.1(4) . .
N7 C53 H53 118.4 . .
C52 C53 H53 118.4 . .
N8 C54 C55 118.1(3) . .
N8 C54 B3 117.5(3) . .
C55 C54 B3 124.1(3) . .
C56 C55 C54 121.6(4) . .
C56 C55 H55 119.2 . .
C54 C55 H55 119.2 . .
C55 C56 C57 119.1(4) . .
C55 C56 H56 120.4 . .
C57 C56 H56 120.4 . .
C58 C57 C56 117.8(4) . .
C58 C57 H57 121.1 . .
C56 C57 H57 121.1 . .
N8 C58 C57 123.1(4) . .
N8 C58 H58 118.4 . .
C57 C58 H58 118.4 . .
N9 C59 C60 117.2(3) . .
N9 C59 B3 119.8(3) . .
C60 C59 B3 123.0(3) . .
C61 C60 C59 121.8(4) . .
C61 C60 H60 119.1 . .
C59 C60 H60 119.1 . .
C60 C61 C62 119.6(4) . .
C60 C61 H61 120.2 . .
C62 C61 H61 120.2 . .
C63 C62 C61 117.4(4) . .
C63 C62 H62 121.3 . .
C61 C62 H62 121.3 . .
N9 C63 C62 123.6(4) . .
N9 C63 H63 118.2 . .
C62 C63 H63 118.2 . .
C65 C64 C69 114.3(3) . .
C65 C64 B3 120.5(3) . .
C69 C64 B3 124.1(3) . .
C66 C65 C64 123.8(3) . .
C66 C65 H65 118.1 . .
C64 C65 H65 118.1 . .
C65 C66 C67 120.9(4) . .
C65 C66 H66 119.6 . .
C67 C66 H66 119.6 . .
C66 C67 C68 116.5(4) . .
C66 C67 Si3 119.7(3) . .
C68 C67 Si3 123.6(3) . .
C69 C68 C67 121.8(3) . .
C69 C68 H68 119.1 . .
C67 C68 H68 119.1 . .
C68 C69 C64 122.7(3) . .
C68 C69 H69 118.6 . .
C64 C69 H69 118.6 . .
Si3 C70 H70A 109.5 . .
Si3 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
Si3 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
Si3 C71 H71A 109.5 . .
Si3 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
Si3 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
Si3 C72 H72A 109.5 . .
Si3 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
Si3 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C78 C73 C74 112.2(4) . .
C78 C73 H73A 109.2 . .
C74 C73 H73A 109.2 . .
C78 C73 H73B 109.2 . .
C74 C73 H73B 109.2 . .
H73A C73 H73B 107.9 . .
C75 C74 C73 110.4(4) . .
C75 C74 H74A 109.6 . .
C73 C74 H74A 109.6 . .
C75 C74 H74B 109.6 . .
C73 C74 H74B 109.6 . .
H74A C74 H74B 108.1 . .
C74 C75 C76 111.3(4) . .
C74 C75 H75A 109.4 . .
C76 C75 H75A 109.4 . .
C74 C75 H75B 109.4 . .
C76 C75 H75B 109.4 . .
H75A C75 H75B 108.0 . .
C77 C76 C75 111.0(4) . .
C77 C76 H76A 109.4 . .
C75 C76 H76A 109.4 . .
C77 C76 H76B 109.4 . .
C75 C76 H76B 109.4 . .
H76A C76 H76B 108.0 . .
C78 C77 C76 111.0(4) . .
C78 C77 H77A 109.4 . .
C76 C77 H77A 109.4 . .
C78 C77 H77B 109.4 . .
C76 C77 H77B 109.4 . .
H77A C77 H77B 108.0 . .
C73 C78 C77 111.1(4) . .
C73 C78 H78A 109.4 . .
C77 C78 H78A 109.4 . .
C73 C78 H78B 109.4 . .
C77 C78 H78B 109.4 . .
H78A C78 H78B 108.0 . .
C84 C79 C80 111.5(4) . .
C84 C79 H79A 109.3 . .
C80 C79 H79A 109.3 . .
C84 C79 H79B 109.3 . .
C80 C79 H79B 109.3 . .
H79A C79 H79B 108.0 . .
C81 C80 C79 111.4(4) . .
C81 C80 H80A 109.3 . .
C79 C80 H80A 109.3 . .
C81 C80 H80B 109.3 . .
C79 C80 H80B 109.3 . .
H80A C80 H80B 108.0 . .
C80 C81 C82 111.8(4) . .
C80 C81 H81A 109.3 . .
C82 C81 H81A 109.3 . .
C80 C81 H81B 109.3 . .
C82 C81 H81B 109.3 . .
H81A C81 H81B 107.9 . .
C83 C82 C81 110.7(4) . .
C83 C82 H82A 109.5 . .
C81 C82 H82A 109.5 . .
C83 C82 H82B 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 108.1 . .
C82 C83 C84 112.1(4) . .
C82 C83 H83A 109.2 . .
C84 C83 H83A 109.2 . .
C82 C83 H83B 109.2 . .
C84 C83 H83B 109.2 . .
H83A C83 H83B 107.9 . .
C83 C84 C79 111.4(4) . .
C83 C84 H84A 109.3 . .
C79 C84 H84A 109.3 . .
C83 C84 H84B 109.3 . .
C79 C84 H84B 109.3 . .
H84A C84 H84B 108.0 . .
C86 C85 C87 116.0(6) . 2_656
C86 C85 H85A 108.3 . .
C87 C85 H85A 108.3 2_656 .
C86 C85 H85B 108.3 . .
C87 C85 H85B 108.3 2_656 .
H85A C85 H85B 107.4 . .
C85 C86 C87 113.5(6) . .
C85 C86 H86A 108.9 . .
C87 C86 H86A 108.9 . .
C85 C86 H86B 108.9 . .
C87 C86 H86B 108.9 . .
H86A C86 H86B 107.7 . .
C85 C87 C86 111.5(5) 2_656 .
C85 C87 H87A 109.3 2_656 .
C86 C87 H87A 109.3 . .
C85 C87 H87B 109.3 2_656 .
C86 C87 H87B 109.3 . .
H87A C87 H87B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N5 2.137(3) .
Mg1 N1 2.147(3) .
Mg1 N2 2.188(3) .
Mg1 N3 2.198(3) .
Mg1 N6 2.207(3) .
Mg1 N4 2.211(3) .
Mg2 N9 2.137(3) .
Mg2 N9 2.137(3) 2_775
Mg2 N7 2.196(3) .
Mg2 N7 2.196(3) 2_775
Mg2 N8 2.200(3) 2_775
Mg2 N8 2.200(3) .
Si1 C38 1.863(4) .
Si1 C37 1.867(4) .
Si1 C39 1.869(4) .
Si1 C34 1.876(3) .
Si2 C43 1.872(4) .
Si2 C48 1.872(4) .
Si2 C47 1.876(4) .
Si2 C46 1.878(4) .
Si3 C71 1.834(6) .
Si3 C70 1.846(5) .
Si3 C72 1.859(6) .
Si3 C67 1.881(4) .
N1 C5 1.351(5) .
N1 C1 1.367(4) .
N2 C10 1.350(5) .
N2 C6 1.369(4) .
N3 C15 1.346(5) .
N3 C11 1.364(4) .
N4 C20 1.352(5) .
N4 C16 1.369(4) .
N5 C25 1.347(5) .
N5 C21 1.362(4) .
N6 C30 1.342(5) .
N6 C26 1.362(4) .
N7 C53 1.348(4) .
N7 C49 1.366(5) .
N8 C58 1.352(5) .
N8 C54 1.370(5) .
N9 C63 1.351(5) .
N9 C59 1.374(5) .
B1 C11 1.643(5) .
B1 C31 1.646(5) .
B1 C1 1.658(6) .
B1 C6 1.660(5) .
B2 C40 1.634(5) .
B2 C26 1.644(5) .
B2 C16 1.651(6) .
B2 C21 1.658(5) .
B3 C64 1.636(5) .
B3 C54 1.648(5) .
B3 C49 1.656(5) .
B3 C59 1.656(6) .
C1 C2 1.402(5) .
C2 C3 1.382(6) .
C2 H2 0.9500 .
C3 C4 1.388(5) .
C3 H3 0.9500 .
C4 C5 1.373(5) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.396(5) .
C7 C8 1.385(5) .
C7 H7 0.9500 .
C8 C9 1.386(5) .
C8 H8 0.9500 .
C9 C10 1.374(5) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.411(5) .
C12 C13 1.379(5) .
C12 H12 0.9500 .
C13 C14 1.390(5) .
C13 H13 0.9500 .
C14 C15 1.385(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.400(5) .
C17 C18 1.385(5) .
C17 H17 0.9500 .
C18 C19 1.389(5) .
C18 H18 0.9500 .
C19 C20 1.373(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.404(5) .
C22 C23 1.381(5) .
C22 H22 0.9500 .
C23 C24 1.384(5) .
C23 H23 0.9500 .
C24 C25 1.367(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.404(5) .
C27 C28 1.380(5) .
C27 H27 0.9500 .
C28 C29 1.383(5) .
C28 H28 0.9500 .
C29 C30 1.380(5) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.398(5) .
C31 C36 1.414(5) .
C32 C33 1.397(5) .
C32 H32 0.9500 .
C33 C34 1.397(5) .
C33 H33 0.9500 .
C34 C35 1.405(5) .
C35 C36 1.391(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.405(5) .
C40 C45 1.407(5) .
C41 C42 1.394(5) .
C41 H41 0.9500 .
C42 C43 1.405(5) .
C42 H42 0.9500 .
C43 C44 1.400(5) .
C44 C45 1.387(5) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.406(5) .
C50 C51 1.380(5) .
C50 H50 0.9500 .
C51 C52 1.393(6) .
C51 H51 0.9500 .
C52 C53 1.387(5) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C55 1.402(5) .
C55 C56 1.380(5) .
C55 H55 0.9500 .
C56 C57 1.396(6) .
C56 H56 0.9500 .
C57 C58 1.379(5) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.408(5) .
C60 C61 1.379(6) .
C60 H60 0.9500 .
C61 C62 1.388(6) .
C61 H61 0.9500 .
C62 C63 1.374(5) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C65 1.403(5) .
C64 C69 1.404(5) .
C65 C66 1.396(5) .
C65 H65 0.9500 .
C66 C67 1.397(5) .
C66 H66 0.9500 .
C67 C68 1.399(5) .
C68 C69 1.398(5) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C78 1.517(6) .
C73 C74 1.524(6) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.520(7) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.522(6) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.521(6) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.519(6) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 C84 1.516(6) .
C79 C80 1.519(7) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 C81 1.513(7) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 C82 1.526(7) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 C83 1.506(7) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.512(7) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C86 1.417(9) .
C85 C87 1.511(8) 2_656
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C87 1.530(8) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C85 1.512(8) 2_656
C87 H87A 0.9900 .
C87 H87B 0.9900 .
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
C5 N1 C1 C2 -1.1(5) . .
Mg1 N1 C1 C2 179.7(3) . .
C5 N1 C1 B1 178.5(3) . .
Mg1 N1 C1 B1 -0.7(4) . .
C11 B1 C1 N1 -55.0(4) . .
C31 B1 C1 N1 -177.8(3) . .
C6 B1 C1 N1 57.8(4) . .
C11 B1 C1 C2 124.6(4) . .
C31 B1 C1 C2 1.9(5) . .
C6 B1 C1 C2 -122.6(4) . .
N1 C1 C2 C3 1.4(6) . .
B1 C1 C2 C3 -178.2(4) . .
C1 C2 C3 C4 -0.4(6) . .
C2 C3 C4 C5 -0.9(6) . .
C1 N1 C5 C4 -0.2(6) . .
Mg1 N1 C5 C4 179.0(3) . .
C3 C4 C5 N1 1.2(6) . .
C10 N2 C6 C7 -2.8(5) . .
Mg1 N2 C6 C7 169.6(3) . .
C10 N2 C6 B1 -178.5(3) . .
Mg1 N2 C6 B1 -6.2(4) . .
C11 B1 C6 N2 66.1(4) . .
C31 B1 C6 N2 -171.6(3) . .
C1 B1 C6 N2 -52.3(4) . .
C11 B1 C6 C7 -109.3(4) . .
C31 B1 C6 C7 13.0(5) . .
C1 B1 C6 C7 132.3(4) . .
N2 C6 C7 C8 2.7(5) . .
B1 C6 C7 C8 178.0(3) . .
C6 C7 C8 C9 -0.4(6) . .
C7 C8 C9 C10 -1.8(6) . .
C6 N2 C10 C9 0.6(6) . .
Mg1 N2 C10 C9 -172.1(3) . .
C8 C9 C10 N2 1.8(6) . .
C15 N3 C11 C12 4.2(5) . .
Mg1 N3 C11 C12 -160.7(3) . .
C15 N3 C11 B1 -179.6(3) . .
Mg1 N3 C11 B1 15.5(4) . .
C31 B1 C11 N3 163.9(3) . .
C1 B1 C11 N3 45.0(4) . .
C6 B1 C11 N3 -72.6(4) . .
C31 B1 C11 C12 -20.2(5) . .
C1 B1 C11 C12 -139.1(3) . .
C6 B1 C11 C12 103.3(4) . .
N3 C11 C12 C13 -3.1(5) . .
B1 C11 C12 C13 -179.0(3) . .
C11 C12 C13 C14 -0.9(6) . .
C12 C13 C14 C15 3.6(5) . .
C11 N3 C15 C14 -1.5(6) . .
Mg1 N3 C15 C14 163.5(3) . .
C13 C14 C15 N3 -2.5(6) . .
C20 N4 C16 C17 -4.2(5) . .
Mg1 N4 C16 C17 163.9(3) . .
C20 N4 C16 B2 -177.4(3) . .
Mg1 N4 C16 B2 -9.3(4) . .
C40 B2 C16 N4 -167.0(3) . .
C26 B2 C16 N4 69.1(4) . .
C21 B2 C16 N4 -49.3(4) . .
C40 B2 C16 C17 20.2(5) . .
C26 B2 C16 C17 -103.8(4) . .
C21 B2 C16 C17 137.9(4) . .
N4 C16 C17 C18 2.9(6) . .
B2 C16 C17 C18 175.6(4) . .
C16 C17 C18 C19 0.4(6) . .
C17 C18 C19 C20 -2.1(6) . .
C16 N4 C20 C19 2.5(6) . .
Mg1 N4 C20 C19 -165.4(3) . .
C18 C19 C20 N4 0.7(6) . .
C25 N5 C21 C22 1.3(5) . .
Mg1 N5 C21 C22 -170.6(3) . .
C25 N5 C21 B2 -179.0(3) . .
Mg1 N5 C21 B2 9.0(4) . .
C40 B2 C21 N5 172.9(3) . .
C26 B2 C21 N5 -61.5(4) . .
C16 B2 C21 N5 51.0(4) . .
C40 B2 C21 C22 -7.4(5) . .
C26 B2 C21 C22 118.2(4) . .
C16 B2 C21 C22 -129.4(4) . .
N5 C21 C22 C23 -0.7(5) . .
B2 C21 C22 C23 179.6(3) . .
C21 C22 C23 C24 -0.4(6) . .
C22 C23 C24 C25 0.8(6) . .
C21 N5 C25 C24 -0.8(6) . .
Mg1 N5 C25 C24 171.0(3) . .
C23 C24 C25 N5 -0.3(6) . .
C30 N6 C26 C27 5.5(5) . .
Mg1 N6 C26 C27 -153.8(3) . .
C30 N6 C26 B2 179.2(3) . .
Mg1 N6 C26 B2 19.9(4) . .
C40 B2 C26 N6 162.0(3) . .
C16 B2 C26 N6 -76.0(4) . .
C21 B2 C26 N6 42.3(4) . .
C40 B2 C26 C27 -24.8(5) . .
C16 B2 C26 C27 97.2(4) . .
C21 B2 C26 C27 -144.5(3) . .
N6 C26 C27 C28 -4.0(6) . .
B2 C26 C27 C28 -177.1(4) . .
C26 C27 C28 C29 -0.6(6) . .
C27 C28 C29 C30 3.6(6) . .
C26 N6 C30 C29 -2.6(6) . .
Mg1 N6 C30 C29 156.8(3) . .
C28 C29 C30 N6 -2.1(6) . .
C11 B1 C31 C32 153.1(4) . .
C1 B1 C31 C32 -85.0(4) . .
C6 B1 C31 C32 36.6(5) . .
C11 B1 C31 C36 -39.4(5) . .
C1 B1 C31 C36 82.5(4) . .
C6 B1 C31 C36 -155.9(3) . .
C36 C31 C32 C33 3.1(6) . .
B1 C31 C32 C33 171.1(4) . .
C31 C32 C33 C34 -2.1(6) . .
C32 C33 C34 C35 0.2(6) . .
C32 C33 C34 Si1 -178.6(3) . .
C38 Si1 C34 C33 -9.3(4) . .
C37 Si1 C34 C33 111.0(4) . .
C39 Si1 C34 C33 -130.7(4) . .
C38 Si1 C34 C35 171.9(3) . .
C37 Si1 C34 C35 -67.8(4) . .
C39 Si1 C34 C35 50.5(4) . .
C33 C34 C35 C36 0.5(6) . .
Si1 C34 C35 C36 179.4(3) . .
C34 C35 C36 C31 0.7(6) . .
C32 C31 C36 C35 -2.4(6) . .
B1 C31 C36 C35 -171.2(3) . .
C26 B2 C40 C41 -29.9(5) . .
C16 B2 C40 C41 -145.9(3) . .
C21 B2 C40 C41 93.0(4) . .
C26 B2 C40 C45 161.0(3) . .
C16 B2 C40 C45 45.0(4) . .
C21 B2 C40 C45 -76.2(4) . .
C45 C40 C41 C42 -2.5(5) . .
B2 C40 C41 C42 -172.2(3) . .
C40 C41 C42 C43 1.6(6) . .
C41 C42 C43 C44 0.3(5) . .
C41 C42 C43 Si2 -177.6(3) . .
C48 Si2 C43 C44 -159.0(3) . .
C47 Si2 C43 C44 -38.7(4) . .
C46 Si2 C43 C44 82.2(3) . .
C48 Si2 C43 C42 18.8(4) . .
C47 Si2 C43 C42 139.1(3) . .
C46 Si2 C43 C42 -100.0(3) . .
C42 C43 C44 C45 -1.0(5) . .
Si2 C43 C44 C45 177.0(3) . .
C43 C44 C45 C40 -0.1(6) . .
C41 C40 C45 C44 1.8(5) . .
B2 C40 C45 C44 171.9(3) . .
C53 N7 C49 C50 2.7(5) . .
Mg2 N7 C49 C50 -171.4(2) . .
C53 N7 C49 B3 179.6(3) . .
Mg2 N7 C49 B3 5.5(4) . .
C64 B3 C49 N7 170.6(3) . .
C54 B3 C49 N7 -66.1(4) . .
C59 B3 C49 N7 52.3(4) . .
C64 B3 C49 C50 -12.7(5) . .
C54 B3 C49 C50 110.6(4) . .
C59 B3 C49 C50 -131.0(4) . .
N7 C49 C50 C51 -4.1(5) . .
B3 C49 C50 C51 179.2(3) . .
C49 C50 C51 C52 2.3(6) . .
C50 C51 C52 C53 1.0(6) . .
C49 N7 C53 C52 0.6(5) . .
Mg2 N7 C53 C52 174.8(3) . .
C51 C52 C53 N7 -2.5(6) . .
C58 N8 C54 C55 -4.0(5) . .
Mg2 N8 C54 C55 157.6(3) . .
C58 N8 C54 B3 -178.3(3) . .
Mg2 N8 C54 B3 -16.7(4) . .
C64 B3 C54 N8 -164.0(3) . .
C49 B3 C54 N8 73.6(4) . .
C59 B3 C54 N8 -44.2(4) . .
C64 B3 C54 C55 22.1(5) . .
C49 B3 C54 C55 -100.4(4) . .
C59 B3 C54 C55 141.9(3) . .
N8 C54 C55 C56 2.8(5) . .
B3 C54 C55 C56 176.7(3) . .
C54 C55 C56 C57 0.5(6) . .
C55 C56 C57 C58 -2.6(5) . .
C54 N8 C58 C57 1.9(5) . .
Mg2 N8 C58 C57 -159.8(3) . .
C56 C57 C58 N8 1.5(6) . .
C63 N9 C59 C60 -1.4(5) . .
Mg2 N9 C59 C60 176.0(2) . .
C63 N9 C59 B3 177.8(3) . .
Mg2 N9 C59 B3 -4.7(4) . .
C64 B3 C59 N9 -176.8(3) . .
C54 B3 C59 N9 58.6(4) . .
C49 B3 C59 N9 -54.3(4) . .
C64 B3 C59 C60 2.4(4) . .
C54 B3 C59 C60 -122.2(4) . .
C49 B3 C59 C60 124.9(4) . .
N9 C59 C60 C61 1.6(5) . .
B3 C59 C60 C61 -177.6(3) . .
C59 C60 C61 C62 -0.3(6) . .
C60 C61 C62 C63 -1.2(5) . .
C59 N9 C63 C62 -0.1(5) . .
Mg2 N9 C63 C62 -177.6(3) . .
C61 C62 C63 N9 1.5(6) . .
C54 B3 C64 C65 -159.1(3) . .
C49 B3 C64 C65 -42.7(5) . .
C59 B3 C64 C65 78.2(4) . .
C54 B3 C64 C69 33.2(5) . .
C49 B3 C64 C69 149.7(4) . .
C59 B3 C64 C69 -89.5(4) . .
C69 C64 C65 C66 -1.5(6) . .
B3 C64 C65 C66 -170.3(4) . .
C64 C65 C66 C67 0.5(6) . .
C65 C66 C67 C68 0.7(6) . .
C65 C66 C67 Si3 176.0(3) . .
C71 Si3 C67 C66 162.4(4) . .
C70 Si3 C67 C66 -78.1(4) . .
C72 Si3 C67 C66 39.4(4) . .
C71 Si3 C67 C68 -22.6(5) . .
C70 Si3 C67 C68 96.8(4) . .
C72 Si3 C67 C68 -145.6(4) . .
C66 C67 C68 C69 -0.9(6) . .
Si3 C67 C68 C69 -176.0(3) . .
C67 C68 C69 C64 -0.1(6) . .
C65 C64 C69 C68 1.3(6) . .
B3 C64 C69 C68 169.6(4) . .
C78 C73 C74 C75 -54.9(5) . .
C73 C74 C75 C76 55.5(5) . .
C74 C75 C76 C77 -56.7(5) . .
C75 C76 C77 C78 56.2(5) . .
C74 C73 C78 C77 55.0(6) . .
C76 C77 C78 C73 -55.2(5) . .
C84 C79 C80 C81 -54.1(5) . .
C79 C80 C81 C82 54.5(5) . .
C80 C81 C82 C83 -54.8(6) . .
C81 C82 C83 C84 55.1(6) . .
C82 C83 C84 C79 -55.2(5) . .
C80 C79 C84 C83 54.2(5) . .
C87 C85 C86 C87 -48.9(10) 2_656 .
C85 C86 C87 C85 46.7(10) . 2_656
