#------------------------------------------------------------------------------
#$Date: 2019-12-11 12:32:21 +0200 (Wed, 11 Dec 2019) $
#$Revision: 244995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556512.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_1556512
loop_
_publ_author_name
'Vindus, D.'
'Niemeyer, M.'
_publ_section_title
;
 Hetero- and Homoleptic Magnesium Triazenides
;
_journal_name_full               Inorganics
_journal_page_first              33
_journal_paper_doi               10.3390/inorganics5020033
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C88 H84 I4 Mg3 N6'
_chemical_formula_weight         1806.14
_chemical_name_systematic
; 
 'Tetra-μ-iodo-bis((1,3-bis(3,5,3'',5''-tetramethyl-1,1':3';1''-
terphenyl-2'))(triazenido-N,N''))trimagnesium' 
;
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.427(2)
_cell_angle_beta                 99.534(2)
_cell_angle_gamma                109.991(2)
_cell_formula_units_Z            2
_cell_length_a                   16.9933(5)
_cell_length_b                   17.5771(5)
_cell_length_c                   17.8005(5)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      2.3
_cell_volume                     4888.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex 2'
_diffrn_measurement_method       'ω 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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            206993
_diffrn_reflns_theta_full        29.55
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         27255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.921
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0339P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                21930
_reflns_number_total             27255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Inorganics-2017-5-33.cif
_cod_data_source_block           3bheptane
_cod_original_cell_volume        4888.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1556512
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 0.71066(9) 0.78917(8) 1.00995(8) 0.0480(4) Uani 1 1 d . . .
Mg2 Mg 0.55799(7) 0.71473(7) 0.82590(7) 0.0348(3) Uani 1 1 d . . .
Mg3 Mg 0.40617(8) 0.64025(7) 0.64753(7) 0.0367(3) Uani 1 1 d . . .
I1 I 0.703353(15) 0.847590(15) 0.866910(15) 0.04195(7) Uani 1 1 d . . .
I2 I 0.561497(16) 0.653129(16) 0.962144(14) 0.04422(8) Uani 1 1 d . . .
I3 I 0.554004(15) 0.612343(15) 0.702634(14) 0.03946(7) Uani 1 1 d . . .
I4 I 0.417337(17) 0.751267(17) 0.770168(16) 0.04871(8) Uani 1 1 d . . .
N1 N 0.72704(17) 0.81672(16) 1.12886(17) 0.0309(6) Uani 1 1 d . . .
N2 N 0.80991(17) 0.85633(15) 1.13850(15) 0.0277(6) Uani 1 1 d . . .
N3 N 0.83139(18) 0.85570(17) 1.07119(16) 0.0303(6) Uani 1 1 d . . .
N4 N 0.30945(16) 0.56178(15) 0.56346(15) 0.0240(6) Uani 1 1 d . . .
N5 N 0.30110(16) 0.61986(15) 0.52249(15) 0.0237(5) Uani 1 1 d . . .
N6 N 0.36067(16) 0.68836(15) 0.55352(15) 0.0254(6) Uani 1 1 d . . .
C11 C 0.6945(2) 0.8108(2) 1.1971(2) 0.0334(8) Uani 1 1 d . . .
C12 C 0.6125(2) 0.8149(2) 1.1934(2) 0.0407(9) Uani 1 1 d . . .
C13 C 0.5772(3) 0.8066(3) 1.2592(3) 0.0543(12) Uani 1 1 d . . .
H13A H 0.5215 0.8082 1.2566 0.065 Uiso 1 1 calc R . .
C14 C 0.6200(3) 0.7963(3) 1.3267(3) 0.0657(14) Uani 1 1 d . . .
H14A H 0.5947 0.7908 1.3707 0.079 Uiso 1 1 calc R . .
C15 C 0.7018(3) 0.7939(3) 1.3309(3) 0.0566(12) Uani 1 1 d . . .
H15A H 0.7330 0.7893 1.3788 0.068 Uiso 1 1 calc R . .
C16 C 0.7383(2) 0.7980(2) 1.2667(2) 0.0401(9) Uani 1 1 d . . .
C21 C 0.5654(3) 0.8311(3) 1.1209(3) 0.0589(13) Uani 1 1 d . . .
C22 C 0.6039(4) 0.8924(4) 1.0794(3) 0.0772(18) Uani 1 1 d . . .
H22A H 0.6626 0.9245 1.0970 0.093 Uiso 1 1 calc R . .
C23 C 0.5600(8) 0.9090(7) 1.0129(4) 0.138(4) Uani 1 1 d . . .
C24 C 0.4813(10) 0.8673(10) 0.9927(8) 0.236(13) Uani 1 1 d . . .
H24A H 0.4516 0.8826 0.9497 0.283 Uiso 1 1 calc R . .
C25 C 0.4320(6) 0.8017(7) 1.0251(8) 0.185(9) Uani 1 1 d . . .
C26 C 0.4791(4) 0.7848(5) 1.0960(4) 0.114(3) Uani 1 1 d . . .
H26A H 0.4508 0.7429 1.1240 0.136 Uiso 1 1 calc R . .
C31 C 0.8236(2) 0.7877(2) 1.2738(2) 0.0401(9) Uani 1 1 d . . .
C32 C 0.8320(2) 0.7246(2) 1.2293(2) 0.0396(9) Uani 1 1 d . . .
H32A H 0.7842 0.6895 1.1925 0.048 Uiso 1 1 calc R . .
C33 C 0.9092(3) 0.7116(3) 1.2376(3) 0.0487(10) Uani 1 1 d . . .
C34 C 0.9775(3) 0.7633(3) 1.2920(3) 0.0591(12) Uani 1 1 d . . .
H34A H 1.0305 0.7552 1.2982 0.071 Uiso 1 1 calc R . .
C35 C 0.9710(3) 0.8260(3) 1.3374(3) 0.0647(14) Uani 1 1 d . . .
C36 C 0.8922(3) 0.8382(3) 1.3281(3) 0.0490(10) Uani 1 1 d . . .
H36A H 0.8864 0.8811 1.3592 0.059 Uiso 1 1 calc R . .
C41 C 0.9196(2) 0.8909(2) 1.0719(2) 0.0323(8) Uani 1 1 d . . .
C42 C 0.9515(2) 0.8508(2) 1.0208(2) 0.0361(8) Uani 1 1 d . . .
C43 C 1.0385(3) 0.8814(2) 1.0180(2) 0.0463(10) Uani 1 1 d . . .
H43A H 1.0602 0.8554 0.9824 0.056 Uiso 1 1 calc R . .
C44 C 1.0928(3) 0.9497(3) 1.0677(3) 0.0564(12) Uani 1 1 d . . .
H44A H 1.1522 0.9695 1.0674 0.068 Uiso 1 1 calc R . .
C45 C 1.0610(3) 0.9889(3) 1.1177(3) 0.0516(11) Uani 1 1 d . . .
H45A H 1.0994 1.0354 1.1514 0.062 Uiso 1 1 calc R . .
C46 C 0.9750(2) 0.9629(2) 1.1202(2) 0.0397(9) Uani 1 1 d . . .
C51 C 0.8936(2) 0.7768(2) 0.9668(2) 0.0344(8) Uani 1 1 d . . .
C52 C 0.8409(2) 0.7074(2) 0.9936(2) 0.0394(9) Uani 1 1 d . . .
H52A H 0.8392 0.7084 1.0467 0.047 Uiso 1 1 calc R . .
C53 C 0.7913(3) 0.6376(2) 0.9435(2) 0.0453(10) Uani 1 1 d . . .
C54 C 0.7915(3) 0.6388(3) 0.8655(3) 0.0515(11) Uani 1 1 d . . .
H54A H 0.7559 0.5918 0.8309 0.062 Uiso 1 1 calc R . .
C55 C 0.8413(3) 0.7057(3) 0.8364(3) 0.0516(11) Uani 1 1 d . . .
C56 C 0.8934(3) 0.7749(2) 0.8887(2) 0.0438(9) Uani 1 1 d . . .
H56A H 0.9291 0.8213 0.8702 0.053 Uiso 1 1 calc R . .
C61 C 0.9433(3) 1.0127(2) 1.1702(3) 0.0537(12) Uani 1 1 d . . .
C62 C 0.8780(3) 1.0401(2) 1.1407(3) 0.0576(12) Uani 1 1 d . . .
H62A H 0.8497 1.0231 1.0885 0.069 Uiso 1 1 calc R . .
C63 C 0.8534(4) 1.0917(3) 1.1857(4) 0.085(2) Uani 1 1 d . . .
C64 C 0.8953(6) 1.1145(4) 1.2623(4) 0.112(3) Uani 1 1 d . . .
H64A H 0.8792 1.1496 1.2941 0.134 Uiso 1 1 calc R . .
C65 C 0.9577(5) 1.0881(4) 1.2924(4) 0.099(2) Uani 1 1 d . . .
C66 C 0.9841(4) 1.0367(3) 1.2478(3) 0.0764(17) Uani 1 1 d . . .
H66A H 1.0284 1.0184 1.2693 0.092 Uiso 1 1 calc R . .
C71 C 0.25333(19) 0.48196(18) 0.53859(18) 0.0220(6) Uani 1 1 d . . .
C72 C 0.2392(2) 0.42969(19) 0.59633(18) 0.0263(7) Uani 1 1 d . . .
C73 C 0.1873(2) 0.3486(2) 0.5770(2) 0.0340(8) Uani 1 1 d . . .
H73A H 0.1800 0.3136 0.6160 0.041 Uiso 1 1 calc R . .
C74 C 0.1458(2) 0.3176(2) 0.5023(2) 0.0357(8) Uani 1 1 d . . .
H74A H 0.1087 0.2622 0.4898 0.043 Uiso 1 1 calc R . .
C75 C 0.1592(2) 0.3685(2) 0.4460(2) 0.0322(8) Uani 1 1 d . . .
H75A H 0.1300 0.3470 0.3947 0.039 Uiso 1 1 calc R . .
C76 C 0.2133(2) 0.44981(19) 0.46071(18) 0.0263(7) Uani 1 1 d . . .
C81 C 0.2793(2) 0.4607(2) 0.67868(19) 0.0309(7) Uani 1 1 d . . .
C82 C 0.2507(2) 0.5107(2) 0.7211(2) 0.0413(9) Uani 1 1 d . . .
H82A H 0.2101 0.5314 0.6956 0.050 Uiso 1 1 calc R . .
C83 C 0.2797(3) 0.5314(2) 0.7996(2) 0.0455(10) Uani 1 1 d . . .
C84 C 0.3414(3) 0.5031(2) 0.8352(2) 0.0462(10) Uani 1 1 d . . .
H84A H 0.3631 0.5179 0.8888 0.055 Uiso 1 1 calc R . .
C85 C 0.3719(2) 0.4541(3) 0.7947(2) 0.0442(10) Uani 1 1 d . . .
C86 C 0.3403(2) 0.4326(2) 0.7163(2) 0.0349(8) Uani 1 1 d . . .
H86A H 0.3607 0.3983 0.6880 0.042 Uiso 1 1 calc R . .
C91 C 0.2287(2) 0.4963(2) 0.39384(19) 0.0293(7) Uani 1 1 d . . .
C92 C 0.1605(3) 0.5013(3) 0.3428(2) 0.0447(10) Uani 1 1 d . . .
H92A H 0.1046 0.4776 0.3530 0.054 Uiso 1 1 calc R . .
C93 C 0.1703(3) 0.5393(3) 0.2779(3) 0.0652(14) Uani 1 1 d . . .
C94 C 0.2523(3) 0.5749(3) 0.2646(3) 0.0572(12) Uani 1 1 d . . .
H94A H 0.2601 0.6029 0.2208 0.069 Uiso 1 1 calc R . .
C95 C 0.3242(3) 0.5708(2) 0.3137(2) 0.0430(9) Uani 1 1 d . . .
C96 C 0.3113(2) 0.5305(2) 0.3772(2) 0.0319(8) Uani 1 1 d . . .
H96A H 0.3588 0.5255 0.4104 0.038 Uiso 1 1 calc R . .
C101 C 0.3600(2) 0.75815(19) 0.5166(2) 0.0313(8) Uani 1 1 d . . .
C102 C 0.4394(2) 0.8119(2) 0.5068(2) 0.0338(8) Uani 1 1 d . . .
C103 C 0.4413(3) 0.8828(2) 0.4738(2) 0.0454(10) Uani 1 1 d . . .
H10A H 0.4945 0.9209 0.4679 0.054 Uiso 1 1 calc R . .
C104 C 0.3683(3) 0.8981(2) 0.4499(3) 0.0559(12) Uani 1 1 d . . .
H10B H 0.3711 0.9457 0.4262 0.067 Uiso 1 1 calc R . .
C105 C 0.2902(3) 0.8448(2) 0.4599(3) 0.0541(12) Uani 1 1 d . . .
H10C H 0.2398 0.8559 0.4425 0.065 Uiso 1 1 calc R . .
C106 C 0.2849(2) 0.7750(2) 0.4952(2) 0.0391(9) Uani 1 1 d . . .
C111 C 0.5187(2) 0.7942(2) 0.5277(2) 0.0357(8) Uani 1 1 d . . .
C112 C 0.5230(2) 0.7195(2) 0.5022(2) 0.0405(9) Uani 1 1 d . . .
H11A H 0.4729 0.6782 0.4733 0.049 Uiso 1 1 calc R . .
C113 C 0.5981(3) 0.7037(3) 0.5178(2) 0.0501(11) Uani 1 1 d . . .
C114 C 0.6703(3) 0.7643(3) 0.5615(3) 0.0624(14) Uani 1 1 d . . .
H11B H 0.7223 0.7543 0.5729 0.075 Uiso 1 1 calc R . .
C115 C 0.6681(3) 0.8386(3) 0.5889(3) 0.0730(16) Uani 1 1 d . . .
C116 C 0.5924(2) 0.8537(3) 0.5721(3) 0.0537(12) Uani 1 1 d . . .
H11C H 0.5905 0.9046 0.5909 0.064 Uiso 1 1 calc R . .
C117 C 0.6003(3) 0.6229(3) 0.4886(3) 0.0701(15) Uani 1 1 d . . .
H11D H 0.5460 0.5797 0.4903 0.105 Uiso 1 1 calc R . .
H11E H 0.6472 0.6125 0.5209 0.105 Uiso 1 1 calc R . .
H11F H 0.6090 0.6236 0.4355 0.105 Uiso 1 1 calc R . .
C118 C 0.7482(3) 0.9040(4) 0.6411(4) 0.112(3) Uani 1 1 d . . .
H11G H 0.7833 0.8769 0.6696 0.168 Uiso 1 1 calc R . .
H11H H 0.7301 0.9356 0.6773 0.168 Uiso 1 1 calc R . .
H11I H 0.7817 0.9406 0.6092 0.168 Uiso 1 1 calc R . .
C121 C 0.2007(2) 0.7221(2) 0.5113(2) 0.0377(9) Uani 1 1 d . . .
C122 C 0.1333(2) 0.6789(2) 0.4495(3) 0.0424(9) Uani 1 1 d . . .
H12A H 0.1409 0.6832 0.3981 0.051 Uiso 1 1 calc R . .
C123 C 0.0544(2) 0.6291(2) 0.4650(3) 0.0425(10) Uani 1 1 d . . .
C124 C 0.0457(2) 0.6239(2) 0.5403(3) 0.0444(10) Uani 1 1 d . . .
H12B H -0.0074 0.5898 0.5505 0.053 Uiso 1 1 calc R . .
C125 C 0.1116(3) 0.6666(2) 0.6021(3) 0.0445(9) Uani 1 1 d . . .
C126 C 0.1888(2) 0.7156(2) 0.5856(3) 0.0426(9) Uani 1 1 d . . .
H12C H 0.2345 0.7455 0.6267 0.051 Uiso 1 1 calc R . .
C127 C -0.0188(3) 0.5817(3) 0.3993(3) 0.0539(11) Uani 1 1 d . . .
H12D H -0.0632 0.5408 0.4193 0.081 Uiso 1 1 calc R . .
H12E H 0.0023 0.5543 0.3619 0.081 Uiso 1 1 calc R . .
H12F H -0.0428 0.6193 0.3742 0.081 Uiso 1 1 calc R . .
C128 C 0.0991(3) 0.6592(3) 0.6832(3) 0.0594(12) Uani 1 1 d . . .
H12G H 0.1510 0.6948 0.7187 0.089 Uiso 1 1 calc R . .
H12H H 0.0870 0.6025 0.6932 0.089 Uiso 1 1 calc R . .
H12I H 0.0509 0.6755 0.6907 0.089 Uiso 1 1 calc R . .
C231 C 0.6060(9) 0.9810(7) 0.9712(5) 0.197(7) Uani 1 1 d . . .
H23A H 0.5641 0.9903 0.9315 0.296 Uiso 1 1 calc R . .
H23B H 0.6486 0.9680 0.9474 0.296 Uiso 1 1 calc R . .
H23C H 0.6343 1.0303 1.0084 0.296 Uiso 1 1 calc R . .
C251 C 0.3388(6) 0.7509(8) 1.0039(7) 0.300(11) Uani 1 1 d . . .
H25A H 0.3221 0.7366 0.9480 0.451 Uiso 1 1 calc R . .
H25B H 0.3055 0.7820 1.0211 0.451 Uiso 1 1 calc R . .
H25C H 0.3277 0.7010 1.0286 0.451 Uiso 1 1 calc R . .
C331 C 0.9185(3) 0.6425(3) 1.1893(3) 0.0677(14) Uani 1 1 d . . .
H33A H 0.9464 0.6128 1.2225 0.101 Uiso 1 1 calc R . .
H33B H 0.9532 0.6647 1.1514 0.101 Uiso 1 1 calc R . .
H33C H 0.8619 0.6052 1.1627 0.101 Uiso 1 1 calc R . .
C351 C 1.0461(4) 0.8825(4) 1.3997(4) 0.103(2) Uani 1 1 d . . .
H35A H 1.1001 0.8829 1.3869 0.155 Uiso 1 1 calc R . .
H35B H 1.0408 0.8626 1.4495 0.155 Uiso 1 1 calc R . .
H35C H 1.0450 0.9380 1.4022 0.155 Uiso 1 1 calc R . .
C531 C 0.7394(3) 0.5599(3) 0.9729(3) 0.0638(13) Uani 1 1 d . . .
H53A H 0.6965 0.5233 0.9301 0.096 Uiso 1 1 calc R . .
H53B H 0.7107 0.5738 1.0122 0.096 Uiso 1 1 calc R . .
H53C H 0.7776 0.5325 0.9952 0.096 Uiso 1 1 calc R . .
C551 C 0.8412(4) 0.7074(4) 0.7527(3) 0.0861(18) Uani 1 1 d . . .
H55A H 0.8213 0.6514 0.7270 0.129 Uiso 1 1 calc R . .
H55B H 0.8993 0.7370 0.7454 0.129 Uiso 1 1 calc R . .
H55C H 0.8030 0.7349 0.7308 0.129 Uiso 1 1 calc R . .
C631 C 0.7829(5) 1.1211(4) 1.1520(5) 0.125(3) Uani 1 1 d . . .
H63A H 0.7919 1.1743 1.1795 0.188 Uiso 1 1 calc R . .
H63B H 0.7276 1.0818 1.1571 0.188 Uiso 1 1 calc R . .
H63C H 0.7835 1.1263 1.0976 0.188 Uiso 1 1 calc R . .
C651 C 1.0036(6) 1.1145(5) 1.3777(4) 0.160(4) Uani 1 1 d . . .
H65A H 0.9735 1.1431 1.4042 0.241 Uiso 1 1 calc R . .
H65B H 1.0626 1.1511 1.3805 0.241 Uiso 1 1 calc R . .
H65C H 1.0036 1.0662 1.4024 0.241 Uiso 1 1 calc R . .
C831 C 0.2438(4) 0.5820(3) 0.8465(3) 0.0708(15) Uani 1 1 d . . .
H83A H 0.2479 0.6323 0.8238 0.106 Uiso 1 1 calc R . .
H83B H 0.2766 0.5956 0.8994 0.106 Uiso 1 1 calc R . .
H83C H 0.1838 0.5506 0.8467 0.106 Uiso 1 1 calc R . .
C851 C 0.4398(3) 0.4239(3) 0.8346(3) 0.0643(14) Uani 1 1 d . . .
H85A H 0.4221 0.3992 0.8798 0.096 Uiso 1 1 calc R . .
H85B H 0.4941 0.4698 0.8505 0.096 Uiso 1 1 calc R . .
H85C H 0.4470 0.3830 0.7991 0.096 Uiso 1 1 calc R . .
C931 C 0.0953(4) 0.5466(6) 0.2238(4) 0.123(3) Uani 1 1 d . . .
H93A H 0.0424 0.5043 0.2301 0.184 Uiso 1 1 calc R . .
H93B H 0.1028 0.5399 0.1708 0.184 Uiso 1 1 calc R . .
H93C H 0.0921 0.6006 0.2357 0.184 Uiso 1 1 calc R . .
C951 C 0.4121(3) 0.6081(3) 0.2965(3) 0.0685(14) Uani 1 1 d . . .
H95A H 0.4472 0.5767 0.3160 0.103 Uiso 1 1 calc R . .
H95B H 0.4384 0.6646 0.3215 0.103 Uiso 1 1 calc R . .
H95C H 0.4079 0.6074 0.2409 0.103 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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N3 Mg1 N1 61.65(11) . .
N3 Mg1 N2 30.69(10) . .
N1 Mg1 N2 30.96(10) . .
N3 Mg1 I2 156.88(10) . .
N1 Mg1 I2 107.59(9) . .
N2 Mg1 I2 135.34(8) . .
N3 Mg1 I1 105.10(9) . .
N1 Mg1 I1 146.66(10) . .
N2 Mg1 I1 129.72(8) . .
I2 Mg1 I1 94.29(4) . .
N3 Mg1 Mg2 150.32(10) . .
N1 Mg1 Mg2 146.43(10) . .
N2 Mg1 Mg2 172.59(9) . .
I2 Mg1 Mg2 47.21(3) . .
I1 Mg1 Mg2 47.08(3) . .
I1 Mg2 I2 98.09(4) . .
I1 Mg2 I4 113.57(4) . .
I2 Mg2 I4 116.70(5) . .
I1 Mg2 I3 114.83(5) . .
I2 Mg2 I3 115.56(4) . .
I4 Mg2 I3 99.07(4) . .
I1 Mg2 Mg3 131.61(5) . .
I2 Mg2 Mg3 130.30(5) . .
I4 Mg2 Mg3 49.80(3) . .
I3 Mg2 Mg3 49.36(3) . .
I1 Mg2 Mg1 49.21(3) . .
I2 Mg2 Mg1 48.88(3) . .
I4 Mg2 Mg1 129.88(5) . .
I3 Mg2 Mg1 131.01(5) . .
Mg3 Mg2 Mg1 179.10(5) . .
N4 Mg3 N6 61.90(10) . .
N4 Mg3 N5 31.34(9) . .
N6 Mg3 N5 30.66(9) . .
N4 Mg3 I3 122.96(9) . .
N6 Mg3 I3 136.28(10) . .
N5 Mg3 I3 139.52(8) . .
N4 Mg3 I4 135.71(10) . .
N6 Mg3 I4 102.76(9) . .
N5 Mg3 I4 121.35(7) . .
I3 Mg3 I4 97.30(3) . .
N4 Mg3 Mg2 160.26(9) . .
N6 Mg3 Mg2 137.61(9) . .
N5 Mg3 Mg2 167.46(7) . .
I3 Mg3 Mg2 48.73(3) . .
I4 Mg3 Mg2 48.65(3) . .
Mg2 I1 Mg1 83.71(4) . .
Mg2 I2 Mg1 83.91(4) . .
Mg2 I3 Mg3 81.90(4) . .
Mg2 I4 Mg3 81.55(4) . .
N2 N1 C11 114.7(3) . .
N2 N1 Mg1 94.1(2) . .
C11 N1 Mg1 151.1(2) . .
N3 N2 N1 108.2(3) . .
N3 N2 Mg1 53.29(16) . .
N1 N2 Mg1 54.90(16) . .
N2 N3 C41 115.5(3) . .
N2 N3 Mg1 96.0(2) . .
C41 N3 Mg1 148.2(2) . .
N5 N4 C71 118.1(2) . .
N5 N4 Mg3 94.66(17) . .
C71 N4 Mg3 147.1(2) . .
N6 N5 N4 108.4(2) . .
N6 N5 Mg3 54.66(15) . .
N4 N5 Mg3 54.01(14) . .
N5 N6 C101 115.6(2) . .
N5 N6 Mg3 94.68(18) . .
C101 N6 Mg3 149.1(2) . .
C16 C11 C12 119.4(4) . .
C16 C11 N1 123.2(3) . .
C12 C11 N1 117.4(3) . .
C13 C12 C11 118.9(4) . .
C13 C12 C21 120.4(4) . .
C11 C12 C21 120.6(4) . .
C14 C13 C12 121.8(4) . .
C13 C14 C15 119.4(4) . .
C16 C15 C14 121.2(4) . .
C15 C16 C11 119.2(4) . .
C15 C16 C31 118.4(4) . .
C11 C16 C31 122.4(3) . .
C22 C21 C26 118.8(6) . .
C22 C21 C12 122.3(4) . .
C26 C21 C12 118.9(6) . .
C21 C22 C23 122.6(8) . .
C24 C23 C22 117.1(13) . .
C24 C23 C231 122.8(10) . .
C22 C23 C231 119.9(11) . .
C23 C24 C25 128.7(14) . .
C24 C25 C26 113.6(9) . .
C24 C25 C251 130.7(14) . .
C26 C25 C251 115.5(14) . .
C21 C26 C25 119.0(9) . .
C36 C31 C32 119.9(4) . .
C36 C31 C16 119.7(4) . .
C32 C31 C16 120.3(4) . .
C31 C32 C33 121.3(4) . .
C34 C33 C32 118.1(4) . .
C34 C33 C331 120.5(4) . .
C32 C33 C331 121.4(4) . .
C35 C34 C33 122.0(4) . .
C34 C35 C36 119.0(4) . .
C34 C35 C351 122.4(5) . .
C36 C35 C351 118.6(5) . .
C31 C36 C35 119.7(5) . .
C42 C41 N3 116.1(3) . .
C42 C41 C46 120.2(3) . .
N3 C41 C46 123.7(3) . .
C43 C42 C41 119.9(3) . .
C43 C42 C51 118.8(4) . .
C41 C42 C51 121.3(3) . .
C44 C43 C42 119.5(4) . .
C45 C44 C43 120.3(4) . .
C44 C45 C46 122.2(4) . .
C45 C46 C41 117.8(4) . .
C45 C46 C61 119.6(4) . .
C41 C46 C61 122.5(4) . .
C56 C51 C52 118.6(3) . .
C56 C51 C42 119.8(3) . .
C52 C51 C42 121.6(3) . .
C53 C52 C51 121.0(4) . .
C52 C53 C54 118.5(4) . .
C52 C53 C531 121.3(4) . .
C54 C53 C531 120.2(4) . .
C55 C54 C53 122.6(4) . .
C54 C55 C56 117.7(4) . .
C54 C55 C551 122.7(4) . .
C56 C55 C551 119.6(4) . .
C51 C56 C55 121.5(4) . .
C62 C61 C66 119.3(5) . .
C62 C61 C46 121.6(4) . .
C66 C61 C46 119.0(5) . .
C63 C62 C61 121.5(5) . .
C62 C63 C64 117.8(7) . .
C62 C63 C631 120.4(6) . .
C64 C63 C631 121.8(6) . .
C65 C64 C63 121.9(6) . .
C64 C65 C66 121.2(6) . .
C64 C65 C651 120.9(7) . .
C66 C65 C651 117.8(8) . .
C65 C66 C61 118.3(7) . .
N4 C71 C72 115.7(3) . .
N4 C71 C76 125.1(3) . .
C72 C71 C76 119.2(3) . .
C73 C72 C71 120.1(3) . .
C73 C72 C81 118.9(3) . .
C71 C72 C81 121.1(3) . .
C74 C73 C72 121.3(3) . .
C75 C74 C73 118.7(3) . .
C74 C75 C76 123.2(3) . .
C75 C76 C71 117.6(3) . .
C75 C76 C91 117.9(3) . .
C71 C76 C91 124.4(3) . .
C82 C81 C86 118.5(3) . .
C82 C81 C72 121.3(3) . .
C86 C81 C72 119.9(3) . .
C81 C82 C83 121.9(4) . .
C82 C83 C84 118.1(4) . .
C82 C83 C831 121.5(4) . .
C84 C83 C831 120.4(4) . .
C85 C84 C83 121.5(4) . .
C84 C85 C86 119.2(4) . .
C84 C85 C851 120.8(4) . .
C86 C85 C851 120.0(4) . .
C81 C86 C85 120.8(4) . .
C92 C91 C96 118.2(3) . .
C92 C91 C76 119.8(3) . .
C96 C91 C76 121.8(3) . .
C93 C92 C91 122.4(4) . .
C92 C93 C94 118.1(4) . .
C92 C93 C931 121.9(5) . .
C94 C93 C931 119.9(4) . .
C93 C94 C95 122.1(4) . .
C96 C95 C94 117.9(4) . .
C96 C95 C951 121.3(4) . .
C94 C95 C951 120.9(4) . .
C95 C96 C91 121.2(3) . .
C106 C101 C102 121.4(3) . .
C106 C101 N6 122.1(3) . .
C102 C101 N6 116.4(3) . .
C103 C102 C101 117.8(3) . .
C103 C102 C111 120.2(3) . .
C101 C102 C111 122.0(3) . .
C104 C103 C102 121.3(3) . .
C103 C104 C105 120.6(4) . .
C104 C105 C106 120.6(4) . .
C105 C106 C101 118.3(3) . .
C105 C106 C121 119.5(3) . .
C101 C106 C121 122.2(3) . .
C112 C111 C116 118.4(4) . .
C112 C111 C102 121.2(3) . .
C116 C111 C102 120.3(4) . .
C113 C112 C111 121.8(4) . .
C112 C113 C114 118.3(4) . .
C112 C113 C117 120.2(4) . .
C114 C113 C117 121.5(4) . .
C115 C114 C113 121.5(4) . .
C114 C115 C116 119.5(4) . .
C114 C115 C118 120.8(5) . .
C116 C115 C118 119.7(6) . .
C115 C116 C111 120.5(5) . .
C126 C121 C122 119.8(4) . .
C126 C121 C106 120.7(3) . .
C122 C121 C106 119.4(4) . .
C123 C122 C121 119.2(4) . .
C124 C123 C122 118.9(4) . .
C124 C123 C127 121.1(4) . .
C122 C123 C127 120.1(4) . .
C123 C124 C125 122.7(4) . .
C126 C125 C124 117.5(4) . .
C126 C125 C128 121.7(4) . .
C124 C125 C128 120.8(4) . .
C121 C126 C125 121.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N3 2.057(3) .
Mg1 N1 2.093(3) .
Mg1 N2 2.552(3) .
Mg1 I2 2.7865(13) .
Mg1 I1 2.8014(13) .
Mg1 Mg2 3.6779(17) .
Mg2 I1 2.7097(12) .
Mg2 I2 2.7143(12) .
Mg2 I4 2.7294(12) .
Mg2 I3 2.7302(13) .
Mg2 Mg3 3.5961(16) .
Mg3 N4 2.057(3) .
Mg3 N6 2.074(3) .
Mg3 N5 2.534(3) .
Mg3 I3 2.7564(12) .
Mg3 I4 2.7767(13) .
N1 N2 1.316(4) .
N1 C11 1.411(5) .
N2 N3 1.310(4) .
N3 C41 1.410(4) .
N4 N5 1.322(3) .
N4 C71 1.395(4) .
N5 N6 1.297(3) .
N6 C101 1.428(4) .
C11 C16 1.407(5) .
C11 C12 1.411(5) .
C12 C13 1.396(6) .
C12 C21 1.498(6) .
C13 C14 1.354(7) .
C14 C15 1.395(6) .
C15 C16 1.383(6) .
C16 C31 1.507(5) .
C21 C22 1.381(8) .
C21 C26 1.391(8) .
C22 C23 1.395(7) .
C23 C24 1.263(19) .
C23 C231 1.545(16) .
C24 C25 1.39(2) .
C25 C26 1.480(15) .
C25 C251 1.498(13) .
C31 C36 1.378(6) .
C31 C32 1.384(6) .
C32 C33 1.393(5) .
C33 C34 1.383(6) .
C33 C331 1.514(7) .
C34 C35 1.374(7) .
C35 C36 1.412(6) .
C35 C351 1.542(7) .
C41 C42 1.402(5) .
C41 C46 1.418(5) .
C42 C43 1.401(5) .
C42 C51 1.498(5) .
C43 C44 1.386(6) .
C44 C45 1.378(6) .
C45 C46 1.383(6) .
C46 C61 1.496(6) .
C51 C56 1.387(5) .
C51 C52 1.409(5) .
C52 C53 1.387(5) .
C53 C54 1.391(6) .
C53 C531 1.527(6) .
C54 C55 1.381(6) .
C55 C56 1.410(6) .
C55 C551 1.491(7) .
C61 C62 1.394(7) .
C61 C66 1.407(6) .
C62 C63 1.385(7) .
C63 C64 1.395(10) .
C63 C631 1.513(10) .
C64 C65 1.342(10) .
C65 C66 1.399(9) .
C65 C651 1.552(9) .
C71 C72 1.415(4) .
C71 C76 1.427(4) .
C72 C73 1.382(4) .
C72 C81 1.493(5) .
C73 C74 1.380(5) .
C74 C75 1.379(5) .
C75 C76 1.391(4) .
C76 C91 1.492(5) .
C81 C82 1.382(5) .
C81 C86 1.389(5) .
C82 C83 1.385(5) .
C83 C84 1.388(6) .
C83 C831 1.518(6) .
C84 C85 1.372(6) .
C85 C86 1.390(5) .
C85 C851 1.520(6) .
C91 C92 1.381(5) .
C91 C96 1.414(5) .
C92 C93 1.375(6) .
C93 C94 1.385(7) .
C93 C931 1.514(7) .
C94 C95 1.407(6) .
C95 C96 1.378(5) .
C95 C951 1.502(6) .
C101 C106 1.404(5) .
C101 C102 1.404(5) .
C102 C103 1.401(5) .
C102 C111 1.479(5) .
C103 C104 1.363(6) .
C104 C105 1.386(6) .
C105 C106 1.394(5) .
C106 C121 1.501(5) .
C111 C112 1.394(5) .
C111 C116 1.401(5) .
C112 C113 1.385(5) .
C113 C114 1.392(7) .
C113 C117 1.498(6) .
C114 C115 1.380(8) .
C115 C116 1.390(6) .
C115 C118 1.556(7) .
C121 C126 1.376(6) .
C121 C122 1.410(5) .
C122 C123 1.409(5) .
C123 C124 1.379(6) .
C123 C127 1.517(5) .
C124 C125 1.396(6) .
C125 C126 1.392(5) .
C125 C128 1.500(6) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N3 Mg1 Mg2 I1 -24.1(2) . . . .
N1 Mg1 Mg2 I1 131.44(18) . . . .
N2 Mg1 Mg2 I1 67.4(7) . . . .
I2 Mg1 Mg2 I1 -179.12(6) . . . .
N3 Mg1 Mg2 I2 155.1(2) . . . .
N1 Mg1 Mg2 I2 -49.43(17) . . . .
N2 Mg1 Mg2 I2 -113.5(7) . . . .
I1 Mg1 Mg2 I2 179.12(6) . . . .
N3 Mg1 Mg2 I4 -112.2(2) . . . .
N1 Mg1 Mg2 I4 43.32(19) . . . .
N2 Mg1 Mg2 I4 -20.7(7) . . . .
I2 Mg1 Mg2 I4 92.75(6) . . . .
I1 Mg1 Mg2 I4 -88.13(6) . . . .
N3 Mg1 Mg2 I3 65.1(2) . . . .
N1 Mg1 Mg2 I3 -139.43(17) . . . .
N2 Mg1 Mg2 I3 156.5(6) . . . .
I2 Mg1 Mg2 I3 -90.00(6) . . . .
I1 Mg1 Mg2 I3 89.13(6) . . . .
N3 Mg1 Mg2 Mg3 179(100) . . . .
N1 Mg1 Mg2 Mg3 -25(4) . . . .
N2 Mg1 Mg2 Mg3 -89(3) . . . .
I2 Mg1 Mg2 Mg3 24(3) . . . .
I1 Mg1 Mg2 Mg3 -157(3) . . . .
I1 Mg2 Mg3 N4 161.1(3) . . . .
I2 Mg2 Mg3 N4 -18.6(3) . . . .
I4 Mg2 Mg3 N4 -111.8(3) . . . .
I3 Mg2 Mg3 N4 72.4(3) . . . .
Mg1 Mg2 Mg3 N4 -43(4) . . . .
I1 Mg2 Mg3 N6 -28.96(17) . . . .
I2 Mg2 Mg3 N6 151.29(13) . . . .
I4 Mg2 Mg3 N6 58.15(14) . . . .
I3 Mg2 Mg3 N6 -117.69(15) . . . .
Mg1 Mg2 Mg3 N6 127(3) . . . .
I1 Mg2 Mg3 N5 -47.0(4) . . . .
I2 Mg2 Mg3 N5 133.3(4) . . . .
I4 Mg2 Mg3 N5 40.1(4) . . . .
I3 Mg2 Mg3 N5 -135.7(4) . . . .
Mg1 Mg2 Mg3 N5 109(3) . . . .
I1 Mg2 Mg3 I3 88.74(6) . . . .
I2 Mg2 Mg3 I3 -91.02(6) . . . .
I4 Mg2 Mg3 I3 175.84(5) . . . .
Mg1 Mg2 Mg3 I3 -115(3) . . . .
I1 Mg2 Mg3 I4 -87.11(6) . . . .
I2 Mg2 Mg3 I4 93.14(6) . . . .
I3 Mg2 Mg3 I4 -175.84(5) . . . .
Mg1 Mg2 Mg3 I4 69(3) . . . .
I2 Mg2 I1 Mg1 -0.67(4) . . . .
I4 Mg2 I1 Mg1 123.20(6) . . . .
I3 Mg2 I1 Mg1 -123.76(5) . . . .
Mg3 Mg2 I1 Mg1 179.52(7) . . . .
N3 Mg1 I1 Mg2 167.94(11) . . . .
N1 Mg1 I1 Mg2 -131.06(19) . . . .
N2 Mg1 I1 Mg2 -171.10(12) . . . .
I2 Mg1 I1 Mg2 0.65(4) . . . .
I1 Mg2 I2 Mg1 0.67(4) . . . .
I4 Mg2 I2 Mg1 -120.90(6) . . . .
I3 Mg2 I2 Mg1 123.23(5) . . . .
Mg3 Mg2 I2 Mg1 -179.52(7) . . . .
N3 Mg1 I2 Mg2 -147.9(3) . . . .
N1 Mg1 I2 Mg2 153.86(10) . . . .
N2 Mg1 I2 Mg2 170.31(13) . . . .
I1 Mg1 I2 Mg2 -0.64(4) . . . .
I1 Mg2 I3 Mg3 -124.55(5) . . . .
I2 Mg2 I3 Mg3 122.29(5) . . . .
I4 Mg2 I3 Mg3 -3.21(4) . . . .
Mg1 Mg2 I3 Mg3 178.92(7) . . . .
N4 Mg3 I3 Mg2 -157.44(11) . . . .
N6 Mg3 I3 Mg2 120.28(13) . . . .
N5 Mg3 I3 Mg2 166.50(12) . . . .
I4 Mg3 I3 Mg2 3.14(4) . . . .
I1 Mg2 I4 Mg3 125.45(5) . . . .
I2 Mg2 I4 Mg3 -121.52(5) . . . .
I3 Mg2 I4 Mg3 3.19(4) . . . .
Mg1 Mg2 I4 Mg3 -178.90(6) . . . .
N4 Mg3 I4 Mg2 153.31(13) . . . .
N6 Mg3 I4 Mg2 -144.05(9) . . . .
N5 Mg3 I4 Mg2 -170.57(9) . . . .
I3 Mg3 I4 Mg2 -3.15(4) . . . .
N3 Mg1 N1 N2 -0.47(17) . . . .
I2 Mg1 N1 N2 157.23(16) . . . .
I1 Mg1 N1 N2 -74.1(3) . . . .
Mg2 Mg1 N1 N2 -166.98(16) . . . .
N3 Mg1 N1 C11 -176.9(5) . . . .
N2 Mg1 N1 C11 -176.4(6) . . . .
I2 Mg1 N1 C11 -19.2(5) . . . .
I1 Mg1 N1 C11 109.5(5) . . . .
Mg2 Mg1 N1 C11 16.6(6) . . . .
C11 N1 N2 N3 178.8(3) . . . .
Mg1 N1 N2 N3 0.7(2) . . . .
C11 N1 N2 Mg1 178.1(3) . . . .
N1 Mg1 N2 N3 -179.2(3) . . . .
I2 Mg1 N2 N3 149.15(19) . . . .
I1 Mg1 N2 N3 -42.6(2) . . . .
Mg2 Mg1 N2 N3 -104.1(7) . . . .
N3 Mg1 N2 N1 179.2(3) . . . .
I2 Mg1 N2 N1 -31.7(2) . . . .
I1 Mg1 N2 N1 136.58(19) . . . .
Mg2 Mg1 N2 N1 75.1(7) . . . .
N1 N2 N3 C41 -175.7(3) . . . .
Mg1 N2 N3 C41 -175.0(3) . . . .
N1 N2 N3 Mg1 -0.7(3) . . . .
N1 Mg1 N3 N2 0.48(17) . . . .
I2 Mg1 N3 N2 -66.6(4) . . . .
I1 Mg1 N3 N2 147.36(17) . . . .
Mg2 Mg1 N3 N2 165.37(18) . . . .
N1 Mg1 N3 C41 172.0(5) . . . .
N2 Mg1 N3 C41 171.5(6) . . . .
I2 Mg1 N3 C41 104.9(5) . . . .
I1 Mg1 N3 C41 -41.2(5) . . . .
Mg2 Mg1 N3 C41 -23.2(6) . . . .
N6 Mg3 N4 N5 -3.64(17) . . . .
I3 Mg3 N4 N5 -132.70(16) . . . .
I4 Mg3 N4 N5 75.5(2) . . . .
Mg2 Mg3 N4 N5 168.7(2) . . . .
N6 Mg3 N4 C71 -178.4(4) . . . .
N5 Mg3 N4 C71 -174.8(5) . . . .
I3 Mg3 N4 C71 52.5(4) . . . .
I4 Mg3 N4 C71 -99.3(4) . . . .
Mg2 Mg3 N4 C71 -6.1(6) . . . .
C71 N4 N5 N6 -177.8(3) . . . .
Mg3 N4 N5 N6 5.4(2) . . . .
C71 N4 N5 Mg3 176.8(3) . . . .
N4 Mg3 N5 N6 -173.7(3) . . . .
I3 Mg3 N5 N6 -101.9(2) . . . .
I4 Mg3 N5 N6 58.64(19) . . . .
Mg2 Mg3 N5 N6 24.1(5) . . . .
N6 Mg3 N5 N4 173.7(3) . . . .
I3 Mg3 N5 N4 71.8(2) . . . .
I4 Mg3 N5 N4 -127.67(18) . . . .
Mg2 Mg3 N5 N4 -162.2(4) . . . .
N4 N5 N6 C101 -179.1(3) . . . .
Mg3 N5 N6 C101 -173.7(3) . . . .
N4 N5 N6 Mg3 -5.4(2) . . . .
N4 Mg3 N6 N5 3.71(17) . . . .
I3 Mg3 N6 N5 113.23(17) . . . .
I4 Mg3 N6 N5 -131.61(17) . . . .
Mg2 Mg3 N6 N5 -172.44(15) . . . .
N4 Mg3 N6 C101 172.6(5) . . . .
N5 Mg3 N6 C101 168.9(6) . . . .
I3 Mg3 N6 C101 -77.9(5) . . . .
I4 Mg3 N6 C101 37.3(5) . . . .
Mg2 Mg3 N6 C101 -3.5(5) . . . .
N2 N1 C11 C16 -38.6(4) . . . .
Mg1 N1 C11 C16 137.5(4) . . . .
N2 N1 C11 C12 144.1(3) . . . .
Mg1 N1 C11 C12 -39.8(6) . . . .
C16 C11 C12 C13 0.5(5) . . . .
N1 C11 C12 C13 177.9(3) . . . .
C16 C11 C12 C21 178.1(4) . . . .
N1 C11 C12 C21 -4.5(5) . . . .
C11 C12 C13 C14 1.2(6) . . . .
C21 C12 C13 C14 -176.4(4) . . . .
C12 C13 C14 C15 0.0(8) . . . .
C13 C14 C15 C16 -3.0(8) . . . .
C14 C15 C16 C11 4.7(7) . . . .
C14 C15 C16 C31 -174.7(4) . . . .
C12 C11 C16 C15 -3.4(6) . . . .
N1 C11 C16 C15 179.4(4) . . . .
C12 C11 C16 C31 176.0(3) . . . .
N1 C11 C16 C31 -1.3(6) . . . .
C13 C12 C21 C22 131.0(5) . . . .
C11 C12 C21 C22 -46.6(6) . . . .
C13 C12 C21 C26 -46.6(6) . . . .
C11 C12 C21 C26 135.9(4) . . . .
C26 C21 C22 C23 -1.0(7) . . . .
C12 C21 C22 C23 -178.5(4) . . . .
C21 C22 C23 C24 2.6(10) . . . .
C21 C22 C23 C231 177.3(5) . . . .
C22 C23 C24 C25 -5.1(16) . . . .
C231 C23 C24 C25 -179.6(10) . . . .
C23 C24 C25 C26 5.2(17) . . . .
C23 C24 C25 C251 179.4(7) . . . .
C22 C21 C26 C25 1.2(7) . . . .
C12 C21 C26 C25 178.9(5) . . . .
C24 C25 C26 C21 -2.9(11) . . . .
C251 C25 C26 C21 -178.0(6) . . . .
C15 C16 C31 C36 -56.3(5) . . . .
C11 C16 C31 C36 124.3(4) . . . .
C15 C16 C31 C32 119.8(4) . . . .
C11 C16 C31 C32 -59.6(5) . . . .
C36 C31 C32 C33 -0.8(6) . . . .
C16 C31 C32 C33 -176.9(3) . . . .
C31 C32 C33 C34 0.4(6) . . . .
C31 C32 C33 C331 179.7(4) . . . .
C32 C33 C34 C35 0.1(7) . . . .
C331 C33 C34 C35 -179.2(4) . . . .
C33 C34 C35 C36 -0.1(7) . . . .
C33 C34 C35 C351 178.3(5) . . . .
C32 C31 C36 C35 0.8(6) . . . .
C16 C31 C36 C35 176.9(4) . . . .
C34 C35 C36 C31 -0.3(7) . . . .
C351 C35 C36 C31 -178.9(5) . . . .
N2 N3 C41 C42 140.7(3) . . . .
Mg1 N3 C41 C42 -29.9(6) . . . .
N2 N3 C41 C46 -39.9(5) . . . .
Mg1 N3 C41 C46 149.5(4) . . . .
N3 C41 C42 C43 -179.6(3) . . . .
C46 C41 C42 C43 0.9(5) . . . .
N3 C41 C42 C51 2.1(5) . . . .
C46 C41 C42 C51 -177.4(3) . . . .
C41 C42 C43 C44 1.8(6) . . . .
C51 C42 C43 C44 -179.9(4) . . . .
C42 C43 C44 C45 -2.1(7) . . . .
C43 C44 C45 C46 -0.4(7) . . . .
C44 C45 C46 C41 3.1(6) . . . .
C44 C45 C46 C61 -174.1(4) . . . .
C42 C41 C46 C45 -3.3(5) . . . .
N3 C41 C46 C45 177.2(3) . . . .
C42 C41 C46 C61 173.7(4) . . . .
N3 C41 C46 C61 -5.7(6) . . . .
C43 C42 C51 C56 -52.0(5) . . . .
C41 C42 C51 C56 126.3(4) . . . .
C43 C42 C51 C52 126.0(4) . . . .
C41 C42 C51 C52 -55.7(5) . . . .
C56 C51 C52 C53 1.7(6) . . . .
C42 C51 C52 C53 -176.3(4) . . . .
C51 C52 C53 C54 -3.0(6) . . . .
C51 C52 C53 C531 175.1(4) . . . .
C52 C53 C54 C55 2.3(7) . . . .
C531 C53 C54 C55 -175.9(4) . . . .
C53 C54 C55 C56 -0.2(7) . . . .
C53 C54 C55 C551 -179.6(5) . . . .
C52 C51 C56 C55 0.5(6) . . . .
C42 C51 C56 C55 178.6(4) . . . .
C54 C55 C56 C51 -1.2(6) . . . .
C551 C55 C56 C51 178.2(5) . . . .
C45 C46 C61 C62 124.6(4) . . . .
C41 C46 C61 C62 -52.5(5) . . . .
C45 C46 C61 C66 -51.4(6) . . . .
C41 C46 C61 C66 131.6(4) . . . .
C66 C61 C62 C63 1.2(6) . . . .
C46 C61 C62 C63 -174.7(4) . . . .
C61 C62 C63 C64 -1.0(7) . . . .
C61 C62 C63 C631 179.4(5) . . . .
C62 C63 C64 C65 0.2(10) . . . .
C631 C63 C64 C65 179.7(7) . . . .
C63 C64 C65 C66 0.4(11) . . . .
C63 C64 C65 C651 179.8(6) . . . .
C64 C65 C66 C61 -0.2(9) . . . .
C651 C65 C66 C61 -179.6(5) . . . .
C62 C61 C66 C65 -0.6(7) . . . .
C46 C61 C66 C65 175.5(4) . . . .
N5 N4 C71 C72 -154.3(3) . . . .
Mg3 N4 C71 C72 19.8(5) . . . .
N5 N4 C71 C76 28.3(4) . . . .
Mg3 N4 C71 C76 -157.5(3) . . . .
N4 C71 C72 C73 -177.5(3) . . . .
C76 C71 C72 C73 0.0(5) . . . .
N4 C71 C72 C81 2.9(4) . . . .
C76 C71 C72 C81 -179.6(3) . . . .
C71 C72 C73 C74 -2.4(5) . . . .
C81 C72 C73 C74 177.2(3) . . . .
C72 C73 C74 C75 2.1(6) . . . .
C73 C74 C75 C76 0.6(6) . . . .
C74 C75 C76 C71 -2.9(5) . . . .
C74 C75 C76 C91 174.3(3) . . . .
N4 C71 C76 C75 179.8(3) . . . .
C72 C71 C76 C75 2.5(5) . . . .
N4 C71 C76 C91 2.8(5) . . . .
C72 C71 C76 C91 -174.5(3) . . . .
C73 C72 C81 C82 -106.7(4) . . . .
C71 C72 C81 C82 72.9(5) . . . .
C73 C72 C81 C86 66.5(4) . . . .
C71 C72 C81 C86 -113.9(4) . . . .
C86 C81 C82 C83 -1.7(6) . . . .
C72 C81 C82 C83 171.6(3) . . . .
C81 C82 C83 C84 2.4(6) . . . .
C81 C82 C83 C831 -176.1(4) . . . .
C82 C83 C84 C85 -1.6(6) . . . .
C831 C83 C84 C85 176.9(4) . . . .
C83 C84 C85 C86 0.1(6) . . . .
C83 C84 C85 C851 179.8(4) . . . .
C82 C81 C86 C85 0.1(5) . . . .
C72 C81 C86 C85 -173.3(3) . . . .
C84 C85 C86 C81 0.7(5) . . . .
C851 C85 C86 C81 -179.0(3) . . . .
C75 C76 C91 C92 56.0(5) . . . .
C71 C76 C91 C92 -127.0(4) . . . .
C75 C76 C91 C96 -118.8(4) . . . .
C71 C76 C91 C96 58.2(5) . . . .
C96 C91 C92 C93 -1.2(6) . . . .
C76 C91 C92 C93 -176.2(4) . . . .
C91 C92 C93 C94 -1.2(8) . . . .
C91 C92 C93 C931 -178.0(6) . . . .
C92 C93 C94 C95 2.1(8) . . . .
C931 C93 C94 C95 179.0(6) . . . .
C93 C94 C95 C96 -0.6(7) . . . .
C93 C94 C95 C951 178.4(5) . . . .
C94 C95 C96 C91 -1.9(6) . . . .
C951 C95 C96 C91 179.1(4) . . . .
C92 C91 C96 C95 2.8(5) . . . .
C76 C91 C96 C95 177.7(3) . . . .
N5 N6 C101 C106 47.3(5) . . . .
Mg3 N6 C101 C106 -120.4(4) . . . .
N5 N6 C101 C102 -136.2(3) . . . .
Mg3 N6 C101 C102 56.0(6) . . . .
C106 C101 C102 C103 -0.8(6) . . . .
N6 C101 C102 C103 -177.3(3) . . . .
C106 C101 C102 C111 -178.7(4) . . . .
N6 C101 C102 C111 4.8(5) . . . .
C101 C102 C103 C104 -1.9(6) . . . .
C111 C102 C103 C104 176.1(4) . . . .
C102 C103 C104 C105 2.0(7) . . . .
C103 C104 C105 C106 0.6(8) . . . .
C104 C105 C106 C101 -3.2(7) . . . .
C104 C105 C106 C121 174.8(4) . . . .
C102 C101 C106 C105 3.3(6) . . . .
N6 C101 C106 C105 179.6(4) . . . .
C102 C101 C106 C121 -174.7(4) . . . .
N6 C101 C106 C121 1.6(6) . . . .
C103 C102 C111 C112 -127.4(4) . . . .
C101 C102 C111 C112 50.4(5) . . . .
C103 C102 C111 C116 50.8(5) . . . .
C101 C102 C111 C116 -131.4(4) . . . .
C116 C111 C112 C113 -1.8(6) . . . .
C102 C111 C112 C113 176.4(3) . . . .
C111 C112 C113 C114 1.4(6) . . . .
C111 C112 C113 C117 -179.3(4) . . . .
C112 C113 C114 C115 -0.2(7) . . . .
C117 C113 C114 C115 -179.5(5) . . . .
C113 C114 C115 C116 -0.4(8) . . . .
C113 C114 C115 C118 177.0(5) . . . .
C114 C115 C116 C111 -0.1(7) . . . .
C118 C115 C116 C111 -177.5(5) . . . .
C112 C111 C116 C115 1.2(6) . . . .
C102 C111 C116 C115 -177.0(4) . . . .
C105 C106 C121 C126 -112.9(4) . . . .
C101 C106 C121 C126 65.0(5) . . . .
C105 C106 C121 C122 66.9(5) . . . .
C101 C106 C121 C122 -115.2(4) . . . .
C126 C121 C122 C123 -0.4(5) . . . .
C106 C121 C122 C123 179.8(3) . . . .
C121 C122 C123 C124 -0.3(6) . . . .
C121 C122 C123 C127 -179.6(4) . . . .
C122 C123 C124 C125 0.7(6) . . . .
C127 C123 C124 C125 180.0(4) . . . .
C123 C124 C125 C126 -0.3(6) . . . .
C123 C124 C125 C128 179.8(4) . . . .
C122 C121 C126 C125 0.7(6) . . . .
C106 C121 C126 C125 -179.5(3) . . . .
C124 C125 C126 C121 -0.4(6) . . . .
C128 C125 C126 C121 179.5(4) . . . .
