#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179469 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/66/4336609.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_4336609
loop_
_publ_author_name
'Andrés Garcés'
'Luis F. Sánchez-Barba'
'Juan Fernández-Baeza'
'Antonio Otero'
'Manuel Honrado'
'Agustín Lara-Sánchez'
'Ana M. Rodríguez'
_publ_contact_author
;                                                                               
     'Sánchez-Barba, LF.'                                     
      Departamento de Química Inorgánica y Analítica 
      Universidad Rey Juan Carlos
      Mostoles
      28933-Madrid
      Spain.
;
_publ_contact_author_email       luisfernando.sanchezbarba@urjc.es
_publ_contact_author_phone       '+34 926295300'
_publ_section_title
;
 Heteroscorpionate Magnesium Alkyls Bearing Unprecedented Apical
 σ-C(sp3)-Mg Bonds: Heteroselective Ring-Opening Polymerization of
 rac-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12691
_journal_page_last               12701
_journal_paper_doi               10.1021/ic401915b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C56 H108 Mg4 N12 O2 Si4'
_chemical_formula_sum            'C56 H108 Mg4 N12 O2 Si4'
_chemical_formula_weight         1191.14
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.39(2)
_cell_angle_beta                 105.261(19)
_cell_angle_gamma                98.616(16)
_cell_formula_units_Z            2
_cell_length_a                   12.307(6)
_cell_length_b                   16.988(11)
_cell_length_c                   20.041(14)
_cell_measurement_reflns_used    1377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.635
_cell_measurement_theta_min      3.127
_cell_volume                     3710(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'WINGX v1.70 (Farrugia, 1999)'
_computing_publication_material  'WINGX v1.70 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1385
_diffrn_reflns_av_sigmaI/netI    0.1845
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19385
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                3629
_reflns_number_total             7443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401915b_si_001_5.cif
_cod_data_source_block           12
_cod_database_code               4336609
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.60234(18) 0.15286(14) 0.32602(11) 0.0346(6) Uani 1 1 d . . .
Mg2 Mg 0.96820(17) 0.20728(13) 0.54435(11) 0.0316(6) Uani 1 1 d . . .
Mg3 Mg 0.91185(18) 0.33152(14) 0.12443(11) 0.0338(6) Uani 1 1 d . . .
Mg4 Mg 0.50348(18) 0.28944(13) -0.05279(11) 0.0318(6) Uani 1 1 d . . .
Si1 Si 0.30683(17) 0.07704(13) 0.24764(11) 0.0452(6) Uani 1 1 d . . .
Si2 Si 1.26351(17) 0.33316(13) 0.64662(11) 0.0468(6) Uani 1 1 d . . .
Si3 Si 1.19446(16) 0.42181(13) 0.26093(11) 0.0437(6) Uani 1 1 d . . .
Si4 Si 0.19804(17) 0.17817(15) -0.12755(13) 0.0598(7) Uani 1 1 d D . .
N1 N 0.6748(4) 0.2759(3) 0.4146(3) 0.0321(14) Uani 1 1 d . . .
N2 N 0.7916(4) 0.2881(3) 0.4514(3) 0.0277(14) Uani 1 1 d . . .
N3 N 0.7596(4) 0.1650(3) 0.3038(3) 0.0323(14) Uani 1 1 d . . .
N4 N 0.8527(5) 0.1860(3) 0.3679(3) 0.0270(13) Uani 1 1 d . . .
N5 N 0.6663(4) 0.0930(3) 0.3965(3) 0.0313(14) Uani 1 1 d . . .
N6 N 0.7974(4) 0.1571(3) 0.5272(3) 0.0301(14) Uani 1 1 d . . .
N7 N 0.7774(4) 0.3318(3) 0.1705(3) 0.0328(14) Uani 1 1 d . . .
N8 N 0.6687(5) 0.3110(3) 0.1173(3) 0.0296(14) Uani 1 1 d . . .
N9 N 0.8129(4) 0.2070(3) 0.0424(3) 0.0290(13) Uani 1 1 d . . .
N10 N 0.6946(5) 0.2016(3) 0.0191(3) 0.0332(14) Uani 1 1 d . . .
N11 N 0.8259(4) 0.3920(3) 0.0605(3) 0.0338(14) Uani 1 1 d . . .
N12 N 0.6638(4) 0.3292(3) -0.0587(3) 0.0322(14) Uani 1 1 d . . .
O1 O 1.0104(4) 0.0868(3) 0.5062(2) 0.0396(12) Uani 1 1 d . . .
O2 O 0.4804(4) 0.4139(3) -0.0042(2) 0.0390(12) Uani 1 1 d . . .
C1 C 0.8413(6) 0.3722(5) 0.4917(3) 0.0359(18) Uani 1 1 d . . .
C2 C 0.7553(7) 0.4146(4) 0.4820(4) 0.0383(19) Uani 1 1 d . . .
H2 H 0.7640 0.4746 0.5033 0.046 Uiso 1 1 calc R . .
C3 C 0.6538(6) 0.3531(5) 0.4354(4) 0.0397(19) Uani 1 1 d . . .
C4 C 0.9683(6) 0.4061(4) 0.5337(4) 0.051(2) Uani 1 1 d . . .
H4A H 0.9885 0.3847 0.5742 0.076 Uiso 1 1 calc R . .
H4B H 0.9878 0.4690 0.5546 0.076 Uiso 1 1 calc R . .
H4C H 1.0123 0.3871 0.5001 0.076 Uiso 1 1 calc R . .
C5 C 0.5348(6) 0.3644(5) 0.4084(4) 0.061(2) Uani 1 1 d . . .
H5A H 0.4874 0.3143 0.3638 0.092 Uiso 1 1 calc R . .
H5B H 0.5394 0.4161 0.3963 0.092 Uiso 1 1 calc R . .
H5C H 0.4989 0.3702 0.4474 0.092 Uiso 1 1 calc R . .
C6 C 0.9523(6) 0.1856(4) 0.3502(4) 0.0316(17) Uani 1 1 d . . .
C7 C 0.9220(6) 0.1611(4) 0.2746(4) 0.0421(19) Uani 1 1 d . . .
H7 H 0.9732 0.1539 0.2462 0.051 Uiso 1 1 calc R . .
C8 C 0.8010(7) 0.1485(4) 0.2468(4) 0.0378(19) Uani 1 1 d . . .
C9 C 1.0709(5) 0.2095(4) 0.4072(4) 0.045(2) Uani 1 1 d . . .
H9A H 1.0778 0.2598 0.4504 0.067 Uiso 1 1 calc R . .
H9B H 1.1304 0.2228 0.3854 0.067 Uiso 1 1 calc R . .
H9C H 1.0819 0.1613 0.4230 0.067 Uiso 1 1 calc R . .
C10 C 0.7201(6) 0.1231(4) 0.1692(3) 0.054(2) Uani 1 1 d . . .
H10A H 0.6957 0.0604 0.1454 0.081 Uiso 1 1 calc R . .
H10B H 0.7601 0.1467 0.1408 0.081 Uiso 1 1 calc R . .
H10C H 0.6516 0.1456 0.1706 0.081 Uiso 1 1 calc R . .
C11 C 0.8406(5) 0.2135(4) 0.4422(3) 0.0257(16) Uani 1 1 d . . .
C12 C 0.7566(5) 0.1451(4) 0.4543(4) 0.0284(17) Uani 1 1 d . . .
C13 C 0.6103(6) 0.0087(4) 0.3933(4) 0.0405(19) Uani 1 1 d . . .
H13A H 0.5332 0.0093 0.3994 0.049 Uiso 1 1 calc R . .
H13B H 0.6586 -0.0045 0.4345 0.049 Uiso 1 1 calc R . .
C14 C 0.5959(6) -0.0595(4) 0.3193(4) 0.060(2) Uani 1 1 d . . .
H14A H 0.5596 -0.0415 0.2788 0.091 Uiso 1 1 calc R . .
H14B H 0.5465 -0.1136 0.3138 0.091 Uiso 1 1 calc R . .
H14C H 0.6725 -0.0675 0.3175 0.091 Uiso 1 1 calc R . .
C15 C 0.7296(6) 0.1421(5) 0.5756(4) 0.0421(19) Uani 1 1 d . . .
C16 C 0.6049(6) 0.1518(5) 0.5490(4) 0.064(2) Uani 1 1 d . . .
H16A H 0.6075 0.2067 0.5424 0.095 Uiso 1 1 calc R . .
H16B H 0.5675 0.1501 0.5863 0.095 Uiso 1 1 calc R . .
H16C H 0.5602 0.1048 0.5015 0.095 Uiso 1 1 calc R . .
C17 C 0.7967(6) 0.2122(5) 0.6512(4) 0.060(2) Uani 1 1 d . . .
H17A H 0.8755 0.2052 0.6688 0.091 Uiso 1 1 calc R . .
H17B H 0.7566 0.2084 0.6868 0.091 Uiso 1 1 calc R . .
H17C H 0.8013 0.2684 0.6468 0.091 Uiso 1 1 calc R . .
C18 C 0.7266(6) 0.0560(5) 0.5856(4) 0.057(2) Uani 1 1 d . . .
H18A H 0.6843 0.0090 0.5376 0.086 Uiso 1 1 calc R . .
H18B H 0.6873 0.0530 0.6217 0.086 Uiso 1 1 calc R . .
H18C H 0.8064 0.0511 0.6039 0.086 Uiso 1 1 calc R . .
C19 C 0.4433(5) 0.1249(5) 0.2393(4) 0.049(2) Uani 1 1 d . . .
H19A H 0.4356 0.1791 0.2322 0.058 Uiso 1 1 calc R . .
H19B H 0.4505 0.0860 0.1930 0.058 Uiso 1 1 calc R . .
C20 C 0.3096(7) 0.1243(5) 0.3473(4) 0.070(2) Uani 1 1 d . . .
H20A H 0.3809 0.1205 0.3808 0.105 Uiso 1 1 calc R . .
H20B H 0.2416 0.0924 0.3530 0.105 Uiso 1 1 calc R . .
H20C H 0.3078 0.1846 0.3597 0.105 Uiso 1 1 calc R . .
C21 C 0.2831(7) -0.0419(4) 0.2216(4) 0.063(2) Uani 1 1 d . . .
H21A H 0.2807 -0.0684 0.1700 0.095 Uiso 1 1 calc R . .
H21B H 0.2093 -0.0656 0.2265 0.095 Uiso 1 1 calc R . .
H21C H 0.3471 -0.0539 0.2548 0.095 Uiso 1 1 calc R . .
C22 C 0.1737(6) 0.0931(6) 0.1881(4) 0.081(3) Uani 1 1 d . . .
H22A H 0.1753 0.1542 0.2053 0.121 Uiso 1 1 calc R . .
H22B H 0.1042 0.0604 0.1917 0.121 Uiso 1 1 calc R . .
H22C H 0.1719 0.0732 0.1362 0.121 Uiso 1 1 calc R . .
C23 C 1.1153(5) 0.2847(4) 0.6397(3) 0.043(2) Uani 1 1 d . . .
H23A H 1.0880 0.3333 0.6663 0.052 Uiso 1 1 calc R . .
H23B H 1.1259 0.2501 0.6714 0.052 Uiso 1 1 calc R . .
C24 C 1.3371(6) 0.2497(5) 0.6083(5) 0.076(3) Uani 1 1 d . . .
H24A H 1.3470 0.2143 0.6386 0.115 Uiso 1 1 calc R . .
H24B H 1.4135 0.2776 0.6092 0.115 Uiso 1 1 calc R . .
H24C H 1.2893 0.2134 0.5568 0.115 Uiso 1 1 calc R . .
C25 C 1.3566(6) 0.3991(5) 0.7461(4) 0.077(3) Uani 1 1 d . . .
H25A H 1.3278 0.4496 0.7648 0.116 Uiso 1 1 calc R . .
H25B H 1.4374 0.4176 0.7485 0.116 Uiso 1 1 calc R . .
H25C H 1.3532 0.3644 0.7768 0.116 Uiso 1 1 calc R . .
C26 C 1.2734(6) 0.4082(4) 0.5966(4) 0.059(2) Uani 1 1 d . . .
H26A H 1.2279 0.3779 0.5437 0.088 Uiso 1 1 calc R . .
H26B H 1.3550 0.4294 0.6020 0.088 Uiso 1 1 calc R . .
H26C H 1.2425 0.4566 0.6179 0.088 Uiso 1 1 calc R . .
C27 C 1.1029(5) 0.0608(4) 0.5501(3) 0.0397(19) Uani 1 1 d . . .
H27A H 1.1453 0.1085 0.5984 0.048 Uiso 1 1 calc R . .
H27B H 1.1590 0.0477 0.5232 0.048 Uiso 1 1 calc R . .
C28 C 0.9470(6) 0.0166(4) 0.4368(3) 0.042(2) Uani 1 1 d . . .
H28A H 0.9999 0.0024 0.4076 0.051 Uiso 1 1 calc R . .
H28B H 0.8833 0.0338 0.4074 0.051 Uiso 1 1 calc R . .
C31 C 0.5847(6) 0.3159(4) 0.1503(4) 0.0360(18) Uani 1 1 d . . .
C32 C 0.6396(6) 0.3419(4) 0.2259(4) 0.0399(19) Uani 1 1 d . . .
H32 H 0.6041 0.3521 0.2635 0.048 Uiso 1 1 calc R . .
C33 C 0.7570(6) 0.3505(4) 0.2360(4) 0.0344(18) Uani 1 1 d . . .
C34 C 0.4571(6) 0.2925(5) 0.1069(4) 0.053(2) Uani 1 1 d . . .
H34A H 0.4377 0.3402 0.0929 0.080 Uiso 1 1 calc R . .
H34B H 0.4117 0.2806 0.1377 0.080 Uiso 1 1 calc R . .
H34C H 0.4388 0.2413 0.0619 0.080 Uiso 1 1 calc R . .
C35 C 0.8548(6) 0.3782(4) 0.3069(3) 0.046(2) Uani 1 1 d . . .
H35A H 0.8988 0.3345 0.3046 0.069 Uiso 1 1 calc R . .
H35B H 0.8239 0.3859 0.3483 0.069 Uiso 1 1 calc R . .
H35C H 0.9062 0.4327 0.3147 0.069 Uiso 1 1 calc R . .
C36 C 0.6340(6) 0.1179(4) -0.0197(3) 0.0343(18) Uani 1 1 d . . .
C37 C 0.7143(6) 0.0696(4) -0.0223(3) 0.0404(19) Uani 1 1 d . . .
H37 H 0.6988 0.0092 -0.0459 0.048 Uiso 1 1 calc R . .
C38 C 0.8232(6) 0.1277(5) 0.0169(3) 0.0353(18) Uani 1 1 d . . .
C39 C 0.5056(6) 0.0903(4) -0.0493(4) 0.060(2) Uani 1 1 d . . .
H39A H 0.4743 0.1122 -0.0089 0.090 Uiso 1 1 calc R . .
H39B H 0.4803 0.0275 -0.0706 0.090 Uiso 1 1 calc R . .
H39C H 0.4770 0.1129 -0.0881 0.090 Uiso 1 1 calc R . .
C40 C 0.9418(6) 0.1106(5) 0.0313(4) 0.057(2) Uani 1 1 d . . .
H40A H 1.0008 0.1639 0.0649 0.085 Uiso 1 1 calc R . .
H40B H 0.9571 0.0892 -0.0159 0.085 Uiso 1 1 calc R . .
H40C H 0.9448 0.0676 0.0544 0.085 Uiso 1 1 calc R . .
C41 C 0.6535(5) 0.2803(4) 0.0377(3) 0.0320(18) Uani 1 1 d . . .
C42 C 0.7256(6) 0.3411(4) 0.0123(4) 0.0306(17) Uani 1 1 d . . .
C43 C 0.8830(6) 0.4707(4) 0.0537(4) 0.047(2) Uani 1 1 d . . .
H43A H 0.8256 0.4890 0.0209 0.056 Uiso 1 1 calc R . .
H43B H 0.9455 0.4600 0.0320 0.056 Uiso 1 1 calc R . .
C44 C 0.9342(6) 0.5401(4) 0.1316(4) 0.061(2) Uani 1 1 d . . .
H44A H 0.8722 0.5487 0.1532 0.092 Uiso 1 1 calc R . .
H44B H 0.9702 0.5938 0.1286 0.092 Uiso 1 1 calc R . .
H44C H 0.9932 0.5223 0.1631 0.092 Uiso 1 1 calc R . .
C45 C 0.7128(6) 0.3333(4) -0.1181(4) 0.0406(19) Uani 1 1 d . . .
C46 C 0.8247(6) 0.3040(5) -0.1096(4) 0.058(2) Uani 1 1 d . . .
H46A H 0.8865 0.3461 -0.0652 0.087 Uiso 1 1 calc R . .
H46B H 0.8477 0.2988 -0.1537 0.087 Uiso 1 1 calc R . .
H46C H 0.8121 0.2482 -0.1044 0.087 Uiso 1 1 calc R . .
C47 C 0.7271(6) 0.4202(5) -0.1287(4) 0.056(2) Uani 1 1 d . . .
H47A H 0.6552 0.4390 -0.1309 0.084 Uiso 1 1 calc R . .
H47B H 0.7434 0.4135 -0.1753 0.084 Uiso 1 1 calc R . .
H47C H 0.7918 0.4631 -0.0868 0.084 Uiso 1 1 calc R . .
C48 C 0.6203(6) 0.2668(5) -0.1903(4) 0.054(2) Uani 1 1 d . . .
H48A H 0.6106 0.2100 -0.1870 0.082 Uiso 1 1 calc R . .
H48B H 0.6457 0.2654 -0.2330 0.082 Uiso 1 1 calc R . .
H48C H 0.5460 0.2827 -0.1968 0.082 Uiso 1 1 calc R . .
C49 C 1.0972(5) 0.3577(5) 0.1678(4) 0.050(2) Uani 1 1 d . . .
H49A H 1.1140 0.3007 0.1568 0.061 Uiso 1 1 calc R . .
H49B H 1.1260 0.3825 0.1352 0.061 Uiso 1 1 calc R . .
C50 C 1.1594(6) 0.5262(4) 0.3005(4) 0.059(2) Uani 1 1 d . . .
H50A H 1.1718 0.5614 0.2714 0.089 Uiso 1 1 calc R . .
H50B H 1.2102 0.5564 0.3524 0.089 Uiso 1 1 calc R . .
H50C H 1.0779 0.5157 0.2984 0.089 Uiso 1 1 calc R . .
C51 C 1.1890(7) 0.3627(5) 0.3262(4) 0.067(2) Uani 1 1 d . . .
H51A H 1.1109 0.3530 0.3303 0.101 Uiso 1 1 calc R . .
H51B H 1.2463 0.3971 0.3755 0.101 Uiso 1 1 calc R . .
H51C H 1.2070 0.3074 0.3066 0.101 Uiso 1 1 calc R . .
C52 C 1.3503(6) 0.4512(5) 0.2681(4) 0.070(3) Uani 1 1 d . . .
H52A H 1.3803 0.3999 0.2597 0.105 Uiso 1 1 calc R . .
H52B H 1.3956 0.4937 0.3180 0.105 Uiso 1 1 calc R . .
H52C H 1.3571 0.4754 0.2306 0.105 Uiso 1 1 calc R . .
C53 C 0.3389(5) 0.2176(4) -0.1352(4) 0.0430(19) Uani 1 1 d . A .
H53A H 0.3224 0.2518 -0.1668 0.052 Uiso 1 1 calc R . .
H53B H 0.3554 0.1657 -0.1663 0.052 Uiso 1 1 calc R . .
C54 C 0.1959(18) 0.0907(10) -0.0905(10) 0.060(7) Uiso 0.50 1 d PDU A 1
H54A H 0.2165 0.0429 -0.1228 0.090 Uiso 0.50 1 calc PR A 1
H54B H 0.1177 0.0710 -0.0892 0.090 Uiso 0.50 1 calc PR A 1
H54C H 0.2523 0.1122 -0.0400 0.090 Uiso 0.50 1 calc PR A 1
C55 C 0.0679(13) 0.1442(11) -0.2109(7) 0.083(6) Uiso 0.50 1 d PD A 1
H55A H 0.0611 0.1921 -0.2276 0.125 Uiso 0.50 1 calc PR A 1
H55B H -0.0015 0.1264 -0.1987 0.125 Uiso 0.50 1 calc PR A 1
H55C H 0.0750 0.0959 -0.2507 0.125 Uiso 0.50 1 calc PR A 1
C56 C 0.1630(13) 0.2705(8) -0.0541(7) 0.048(4) Uiso 0.50 1 d PD A 1
H56A H 0.2282 0.2937 -0.0070 0.072 Uiso 0.50 1 calc PR A 1
H56B H 0.0921 0.2473 -0.0457 0.072 Uiso 0.50 1 calc PR A 1
H56C H 0.1513 0.3162 -0.0730 0.072 Uiso 0.50 1 calc PR A 1
C54A C 0.2008(17) 0.1111(11) -0.0683(9) 0.052(6) Uiso 0.50 1 d PDU A 2
H54D H 0.2325 0.0624 -0.0877 0.078 Uiso 0.50 1 calc PR A 2
H54E H 0.1215 0.0898 -0.0696 0.078 Uiso 0.50 1 calc PR A 2
H54F H 0.2499 0.1461 -0.0168 0.078 Uiso 0.50 1 calc PR A 2
C55A C 0.0971(13) 0.0968(10) -0.2285(6) 0.065(5) Uiso 0.50 1 d PD A 2
H55D H 0.0807 0.1282 -0.2619 0.097 Uiso 0.50 1 calc PR A 2
H55E H 0.0239 0.0686 -0.2257 0.097 Uiso 0.50 1 calc PR A 2
H55F H 0.1371 0.0535 -0.2477 0.097 Uiso 0.50 1 calc PR A 2
C56A C 0.1231(14) 0.2584(9) -0.1006(9) 0.077(6) Uiso 0.50 1 d PD A 2
H56D H 0.1662 0.2978 -0.0493 0.115 Uiso 0.50 1 calc PR A 2
H56E H 0.0449 0.2311 -0.1039 0.115 Uiso 0.50 1 calc PR A 2
H56F H 0.1171 0.2904 -0.1339 0.115 Uiso 0.50 1 calc PR A 2
C57 C 0.3874(6) 0.4469(4) -0.0380(4) 0.043(2) Uani 1 1 d . . .
H57A H 0.3468 0.4689 -0.0022 0.051 Uiso 1 1 calc R . .
H57B H 0.3302 0.4001 -0.0826 0.051 Uiso 1 1 calc R . .
C58 C 0.5635(6) 0.4824(4) 0.0597(4) 0.047(2) Uani 1 1 d . . .
H58A H 0.6273 0.4603 0.0828 0.057 Uiso 1 1 calc R . .
H58B H 0.5253 0.5050 0.0968 0.057 Uiso 1 1 calc R . .
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'
Mg Mg 0.0486 0.0363 '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'
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_3
N5 Mg1 N3 88.8(2) .
N5 Mg1 C19 133.9(3) .
N3 Mg1 C19 120.0(3) .
N5 Mg1 N1 91.1(2) .
N3 Mg1 N1 88.6(2) .
C19 Mg1 N1 122.1(3) .
N5 Mg1 C12 25.78(17) .
N3 Mg1 C12 78.2(2) .
C19 Mg1 C12 157.5(2) .
N1 Mg1 C12 67.7(2) .
N6 Mg2 C23 134.7(3) .
N6 Mg2 O1 96.1(2) .
C23 Mg2 O1 104.0(2) .
N6 Mg2 C11 65.4(2) .
C23 Mg2 C11 141.4(3) .
O1 Mg2 C11 105.4(2) .
N6 Mg2 C12 31.32(19) .
C23 Mg2 C12 161.0(3) .
O1 Mg2 C12 92.33(19) .
C11 Mg2 C12 36.8(2) .
N11 Mg3 N7 87.0(2) .
N11 Mg3 C49 123.6(3) .
N7 Mg3 C49 135.0(2) .
N11 Mg3 N9 91.5(2) .
N7 Mg3 N9 87.9(2) .
C49 Mg3 N9 119.5(3) .
N11 Mg3 C42 25.74(17) .
N7 Mg3 C42 77.4(2) .
C49 Mg3 C42 143.8(2) .
N9 Mg3 C42 67.6(2) .
N12 Mg4 O2 96.4(2) .
N12 Mg4 C53 133.0(3) .
O2 Mg4 C53 104.7(2) .
N12 Mg4 C41 65.8(2) .
O2 Mg4 C41 104.0(2) .
C53 Mg4 C41 142.6(3) .
N12 Mg4 C42 31.60(18) .
O2 Mg4 C42 92.33(19) .
C53 Mg4 C42 159.9(3) .
C41 Mg4 C42 36.6(2) .
C19 Si1 C22 114.7(4) .
C19 Si1 C21 111.5(4) .
C22 Si1 C21 106.0(4) .
C19 Si1 C20 110.0(3) .
C22 Si1 C20 106.8(4) .
C21 Si1 C20 107.5(3) .
C23 Si2 C26 115.1(3) .
C23 Si2 C24 111.4(3) .
C26 Si2 C24 105.8(4) .
C23 Si2 C25 111.6(3) .
C26 Si2 C25 104.5(3) .
C24 Si2 C25 107.7(4) .
C49 Si3 C50 112.6(3) .
C49 Si3 C52 114.1(3) .
C50 Si3 C52 104.9(4) .
C49 Si3 C51 111.0(3) .
C50 Si3 C51 107.8(4) .
C52 Si3 C51 105.9(3) .
C56A Si4 C53 114.7(6) .
C56A Si4 C55 78.2(7) .
C53 Si4 C55 117.9(6) .
C56A Si4 C54 120.5(9) .
C53 Si4 C54 113.2(7) .
C55 Si4 C54 107.7(7) .
C56A Si4 C54A 109.9(7) .
C53 Si4 C54A 114.7(6) .
C55 Si4 C54A 115.9(9) .
C54 Si4 C54A 13.8(9) .
C56A Si4 C56 26.2(5) .
C53 Si4 C56 109.6(5) .
C55 Si4 C56 102.9(6) .
C54 Si4 C56 104.2(7) .
C54A Si4 C56 91.1(7) .
C56A Si4 C55A 106.0(6) .
C53 Si4 C55A 106.9(5) .
C55 Si4 C55A 28.0(6) .
C54 Si4 C55A 91.4(8) .
C54A Si4 C55A 103.5(7) .
C56 Si4 C55A 129.9(6) .
C3 N1 N2 106.0(5) .
C3 N1 Mg1 139.5(5) .
N2 N1 Mg1 111.8(4) .
C1 N2 N1 110.0(5) .
C1 N2 C11 131.0(5) .
N1 N2 C11 119.0(5) .
C8 N3 N4 107.3(5) .
C8 N3 Mg1 141.1(5) .
N4 N3 Mg1 110.8(4) .
C6 N4 N3 109.1(5) .
C6 N4 C11 128.2(5) .
N3 N4 C11 122.3(5) .
C12 N5 C13 121.3(5) .
C12 N5 Mg1 111.7(4) .
C13 N5 Mg1 126.2(4) .
C12 N6 C15 128.0(5) .
C12 N6 Mg2 96.9(4) .
C15 N6 Mg2 134.9(4) .
C33 N7 N8 104.9(5) .
C33 N7 Mg3 142.6(5) .
N8 N7 Mg3 112.4(4) .
C31 N8 N7 110.2(5) .
C31 N8 C41 128.3(5) .
N7 N8 C41 121.3(5) .
C38 N9 N10 106.1(5) .
C38 N9 Mg3 140.1(5) .
N10 N9 Mg3 112.0(4) .
C36 N10 N9 109.7(5) .
C36 N10 C41 130.6(6) .
N9 N10 C41 119.7(5) .
C42 N11 C43 122.7(5) .
C42 N11 Mg3 111.3(4) .
C43 N11 Mg3 123.7(4) .
C42 N12 C45 126.2(5) .
C42 N12 Mg4 96.7(4) .
C45 N12 Mg4 136.5(4) .
C28 O1 C27 109.4(4) .
C28 O1 Mg2 125.8(3) .
C27 O1 Mg2 124.6(4) .
C58 O2 C57 109.1(4) .
C58 O2 Mg4 125.3(4) .
C57 O2 Mg4 124.8(4) .
N2 C1 C2 107.1(6) .
N2 C1 C4 122.5(6) .
C2 C1 C4 130.3(7) .
C1 C2 C3 106.7(6) .
N1 C3 C2 110.2(6) .
N1 C3 C5 121.1(7) .
C2 C3 C5 128.7(7) .
N4 C6 C7 107.7(6) .
N4 C6 C9 123.3(6) .
C7 C6 C9 129.0(7) .
C6 C7 C8 106.9(6) .
N3 C8 C7 108.9(6) .
N3 C8 C10 120.0(7) .
C7 C8 C10 131.1(7) .
N2 C11 N4 107.6(5) .
N2 C11 C12 106.6(5) .
N4 C11 C12 114.3(5) .
N2 C11 Mg2 118.2(4) .
N4 C11 Mg2 124.0(4) .
C12 C11 Mg2 82.4(4) .
N5 C12 N6 135.3(6) .
N5 C12 C11 118.0(5) .
N6 C12 C11 106.7(5) .
N5 C12 Mg2 159.5(5) .
N6 C12 Mg2 51.7(3) .
C11 C12 Mg2 60.8(3) .
N5 C12 Mg1 42.5(3) .
N6 C12 Mg1 155.3(4) .
C11 C12 Mg1 81.4(3) .
Mg2 C12 Mg1 142.3(3) .
N5 C13 C14 109.8(5) .
N6 C15 C17 103.7(5) .
N6 C15 C18 114.0(6) .
C17 C15 C18 107.1(5) .
N6 C15 C16 112.2(5) .
C17 C15 C16 109.4(6) .
C18 C15 C16 110.0(6) .
Si1 C19 Mg1 119.8(3) .
Si2 C23 Mg2 130.3(4) .
O1 C27 C28 110.3(5) 2_756
O1 C28 C27 110.9(5) 2_756
N8 C31 C32 107.5(6) .
N8 C31 C34 122.9(6) .
C32 C31 C34 129.6(7) .
C31 C32 C33 106.1(6) .
N7 C33 C32 111.4(6) .
N7 C33 C35 120.5(7) .
C32 C33 C35 128.1(7) .
N10 C36 C37 107.2(6) .
N10 C36 C39 123.0(6) .
C37 C36 C39 129.8(6) .
C36 C37 C38 105.9(6) .
N9 C38 C37 111.0(6) .
N9 C38 C40 120.0(6) .
C37 C38 C40 129.0(7) .
N8 C41 N10 107.9(5) .
N8 C41 C42 115.9(5) .
N10 C41 C42 104.7(5) .
N8 C41 Mg4 125.3(4) .
N10 C41 Mg4 117.1(4) .
C42 C41 Mg4 81.8(4) .
N11 C42 N12 134.2(6) .
N11 C42 C41 117.9(5) .
N12 C42 C41 107.9(5) .
N11 C42 Mg4 157.8(5) .
N12 C42 Mg4 51.7(3) .
C41 C42 Mg4 61.5(3) .
N11 C42 Mg3 43.0(3) .
N12 C42 Mg3 155.1(4) .
C41 C42 Mg3 82.2(3) .
Mg4 C42 Mg3 143.8(3) .
N11 C43 C44 107.7(5) .
N12 C45 C46 111.8(5) .
N12 C45 C48 104.0(5) .
C46 C45 C48 107.2(6) .
N12 C45 C47 115.1(6) .
C46 C45 C47 111.5(6) .
C48 C45 C47 106.5(5) .
Si3 C49 Mg3 129.1(4) .
Si4 C53 Mg4 131.8(4) .
O2 C57 C58 109.9(5) 2_665
O2 C58 C57 110.6(5) 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N5 2.051(5) .
Mg1 N3 2.092(6) .
Mg1 C19 2.118(6) .
Mg1 N1 2.141(6) .
Mg1 C12 2.820(7) .
Mg2 N6 2.040(5) .
Mg2 C23 2.131(6) .
Mg2 O1 2.141(5) .
Mg2 C11 2.272(6) .
Mg2 C12 2.579(7) .
Mg3 N11 2.065(5) .
Mg3 N7 2.096(6) .
Mg3 C49 2.137(7) .
Mg3 N9 2.154(6) .
Mg3 C42 2.823(7) .
Mg4 N12 2.034(6) .
Mg4 O2 2.127(5) .
Mg4 C53 2.132(6) .
Mg4 C41 2.285(6) .
Mg4 C42 2.574(7) .
Si1 C19 1.825(7) .
Si1 C22 1.868(7) .
Si1 C21 1.876(7) .
Si1 C20 1.892(7) .
Si2 C23 1.836(7) .
Si2 C26 1.861(7) .
Si2 C24 1.866(8) .
Si2 C25 1.883(7) .
Si3 C49 1.804(6) .
Si3 C50 1.866(7) .
Si3 C52 1.863(7) .
Si3 C51 1.891(7) .
Si4 C56A 1.781(12) .
Si4 C53 1.826(7) .
Si4 C55 1.842(12) .
Si4 C54 1.858(12) .
Si4 C54A 1.885(12) .
Si4 C56 1.973(11) .
Si4 C55A 1.986(11) .
N1 C3 1.332(8) .
N1 N2 1.382(6) .
N2 C1 1.349(7) .
N2 C11 1.465(7) .
N3 C8 1.338(8) .
N3 N4 1.380(6) .
N4 C6 1.364(8) .
N4 C11 1.467(7) .
N5 C12 1.320(7) .
N5 C13 1.469(7) .
N6 C12 1.351(7) .
N6 C15 1.489(8) .
N7 C33 1.350(8) .
N7 N8 1.387(6) .
N8 C31 1.366(8) .
N8 C41 1.462(8) .
N9 C38 1.321(7) .
N9 N10 1.385(6) .
N10 C36 1.364(7) .
N10 C41 1.474(8) .
N11 C42 1.316(7) .
N11 C43 1.477(8) .
N12 C42 1.358(7) .
N12 C45 1.485(8) .
O1 C28 1.439(7) .
O1 C27 1.460(6) .
O2 C58 1.433(7) .
O2 C57 1.450(7) .
C1 C2 1.373(9) .
C1 C4 1.488(8) .
C2 C3 1.380(9) .
C3 C5 1.485(9) .
C6 C7 1.366(8) .
C6 C9 1.501(8) .
C7 C8 1.403(9) .
C8 C10 1.493(8) .
C11 C12 1.558(8) .
C13 C14 1.513(9) .
C15 C17 1.518(9) .
C15 C18 1.534(9) .
C15 C16 1.538(9) .
C27 C28 1.496(8) 2_756
C28 C27 1.496(8) 2_756
C31 C32 1.376(8) .
C31 C34 1.502(8) .
C32 C33 1.383(9) .
C33 C35 1.483(8) .
C36 C37 1.377(9) .
C36 C39 1.476(9) .
C37 C38 1.395(8) .
C38 C40 1.501(9) .
C41 C42 1.552(8) .
C43 C44 1.523(9) .
C45 C46 1.520(9) .
C45 C48 1.543(9) .
C45 C47 1.547(9) .
C57 C58 1.500(9) 2_665
C58 C57 1.500(9) 2_665
