#------------------------------------------------------------------------------
#$Date: 2019-12-11 12:32:21 +0200 (Wed, 11 Dec 2019) $
#$Revision: 244995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556514.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_1556514
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            'C81.5 H84 Mg N6'
_chemical_formula_weight         1171.86
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.877(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.302(2)
_cell_length_b                   21.531(3)
_cell_length_c                   24.332(4)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.1
_cell_volume                     6819.6(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω/2θ 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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12550
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.727
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         11996
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.727
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0313P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                5484
_reflns_number_total             11996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Inorganics-2017-5-33.cif
_cod_data_source_block           4ctoluene
_cod_original_cell_volume        6819.8(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C81.50 H84 Mg N6'
_cod_database_code               1556514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.58224(6) 0.28027(4) 0.20189(3) 0.0282(2) Uani 1 1 d . . .
N1 N 0.58541(13) 0.24946(8) 0.28352(7) 0.0248(5) Uani 1 1 d . . .
N2 N 0.51985(13) 0.29099(8) 0.29454(7) 0.0253(5) Uani 1 1 d . . .
N3 N 0.48579(13) 0.32258(8) 0.24780(7) 0.0251(5) Uani 1 1 d . . .
N4 N 0.71945(13) 0.30558(8) 0.17652(7) 0.0240(4) Uani 1 1 d . . .
N5 N 0.70040(14) 0.26995(8) 0.13182(7) 0.0260(5) Uani 1 1 d . . .
N6 N 0.60819(13) 0.24482(8) 0.12708(7) 0.0255(5) Uani 1 1 d . . .
C11 C 0.63931(17) 0.21315(11) 0.32918(9) 0.0270(6) Uani 1 1 d . . .
C12 C 0.65005(17) 0.14966(11) 0.31733(10) 0.0310(6) Uani 1 1 d . . .
C13 C 0.7110(2) 0.11240(12) 0.35746(11) 0.0465(8) Uani 1 1 d . . .
H13A H 0.7195 0.0697 0.3496 0.0458(15) Uiso 1 1 calc R . .
C14 C 0.7594(2) 0.13662(12) 0.40857(12) 0.0544(8) Uani 1 1 d . . .
H14A H 0.8014 0.1108 0.4356 0.0458(15) Uiso 1 1 calc R . .
C15 C 0.7467(2) 0.19827(12) 0.42040(11) 0.0469(8) Uani 1 1 d . . .
H15A H 0.7792 0.2142 0.4561 0.0458(15) Uiso 1 1 calc R . .
C16 C 0.68722(18) 0.23815(11) 0.38134(10) 0.0319(6) Uani 1 1 d . . .
C21 C 0.59387(18) 0.11995(10) 0.26407(10) 0.0293(6) Uani 1 1 d . . .
C22 C 0.64446(19) 0.10801(11) 0.21981(10) 0.0320(6) Uani 1 1 d . . .
C23 C 0.5948(2) 0.07363(12) 0.17374(10) 0.0396(7) Uani 1 1 d . . .
H23A H 0.6295 0.0660 0.1440 0.0458(15) Uiso 1 1 calc R . .
C24 C 0.4963(2) 0.05004(12) 0.16964(11) 0.0389(7) Uani 1 1 d . . .
C25 C 0.44576(19) 0.06474(11) 0.21288(10) 0.0366(6) Uani 1 1 d . . .
H25A H 0.3769 0.0512 0.2101 0.0458(15) Uiso 1 1 calc R . .
C26 C 0.49270(18) 0.09858(11) 0.25996(10) 0.0315(6) Uani 1 1 d . . .
C31 C 0.40925(16) 0.36857(11) 0.24739(9) 0.0259(6) Uani 1 1 d . . .
C32 C 0.33575(17) 0.37157(11) 0.28166(9) 0.0279(6) Uani 1 1 d . . .
C33 C 0.26682(18) 0.42097(12) 0.27234(11) 0.0403(7) Uani 1 1 d . . .
H33A H 0.2170 0.4240 0.2952 0.0458(15) Uiso 1 1 calc R . .
C34 C 0.2668(2) 0.46586(13) 0.23171(12) 0.0472(8) Uani 1 1 d . . .
H34A H 0.2188 0.4991 0.2273 0.0458(15) Uiso 1 1 calc R . .
C35 C 0.33804(19) 0.46158(12) 0.19750(11) 0.0447(7) Uani 1 1 d . . .
H35A H 0.3384 0.4915 0.1688 0.0458(15) Uiso 1 1 calc R . .
C36 C 0.40849(18) 0.41357(11) 0.20543(10) 0.0347(6) Uani 1 1 d . . .
H36A H 0.4574 0.4109 0.1821 0.0458(15) Uiso 1 1 calc R . .
C41 C 0.31706(17) 0.32427(11) 0.32352(10) 0.0292(6) Uani 1 1 d . . .
C42 C 0.32276(18) 0.34275(12) 0.37959(10) 0.0351(6) Uani 1 1 d . . .
C43 C 0.28922(19) 0.30223(13) 0.41635(11) 0.0425(7) Uani 1 1 d . . .
H43A H 0.2920 0.3152 0.4540 0.0458(15) Uiso 1 1 calc R . .
C44 C 0.2516(2) 0.24328(13) 0.40003(11) 0.0464(7) Uani 1 1 d . . .
C45 C 0.24987(18) 0.22491(12) 0.34511(10) 0.0403(7) Uani 1 1 d . . .
H45A H 0.2270 0.1843 0.3336 0.0458(15) Uiso 1 1 calc R . .
C46 C 0.28104(18) 0.26490(12) 0.30628(10) 0.0340(6) Uani 1 1 d . . .
C51 C 0.68182(18) 0.30475(11) 0.39871(9) 0.0291(6) Uani 1 1 d . . .
C52 C 0.74553(19) 0.34977(12) 0.38150(9) 0.0328(6) Uani 1 1 d . . .
C53 C 0.7460(2) 0.40975(12) 0.40300(11) 0.0434(7) Uani 1 1 d . . .
H53A H 0.7878 0.4403 0.3906 0.0458(15) Uiso 1 1 calc R . .
C54 C 0.6884(2) 0.42657(14) 0.44145(12) 0.0526(8) Uani 1 1 d . . .
C55 C 0.6268(2) 0.38141(15) 0.45828(11) 0.0515(8) Uani 1 1 d . . .
H55A H 0.5863 0.3921 0.4848 0.0458(15) Uiso 1 1 calc R . .
C56 C 0.6221(2) 0.32068(13) 0.43756(10) 0.0412(7) Uani 1 1 d . . .
C61 C 0.81507(17) 0.33898(11) 0.18731(9) 0.0242(6) Uani 1 1 d . . .
C62 C 0.80630(17) 0.40387(11) 0.19250(9) 0.0261(6) Uani 1 1 d . . .
C63 C 0.89365(18) 0.43894(12) 0.21290(10) 0.0369(7) Uani 1 1 d . . .
H63A H 0.8878 0.4825 0.2175 0.0458(15) Uiso 1 1 calc R . .
C64 C 0.98924(19) 0.41083(12) 0.22662(11) 0.0424(7) Uani 1 1 d . . .
H64A H 1.0483 0.4346 0.2425 0.0458(15) Uiso 1 1 calc R . .
C65 C 0.99813(18) 0.34814(12) 0.21707(10) 0.0374(7) Uani 1 1 d . . .
H65A H 1.0645 0.3298 0.2245 0.0458(15) Uiso 1 1 calc R . .
C66 C 0.91275(17) 0.31054(11) 0.19684(9) 0.0283(6) Uani 1 1 d . . .
C71 C 0.70896(17) 0.43940(10) 0.16950(10) 0.0273(6) Uani 1 1 d . . .
C72 C 0.68031(18) 0.44769(11) 0.11070(10) 0.0299(6) Uani 1 1 d . . .
C73 C 0.60005(19) 0.48783(11) 0.08909(10) 0.0365(7) Uani 1 1 d . . .
H73A H 0.5799 0.4925 0.0495 0.0458(15) Uiso 1 1 calc R . .
C74 C 0.54827(18) 0.52144(11) 0.12355(11) 0.0349(6) Uani 1 1 d . . .
C75 C 0.57756(18) 0.51233(11) 0.18078(11) 0.0337(6) Uani 1 1 d . . .
H75A H 0.5428 0.5347 0.2049 0.0458(15) Uiso 1 1 calc R . .
C76 C 0.65600(17) 0.47168(11) 0.20470(10) 0.0281(6) Uani 1 1 d . . .
C81 C 0.93609(17) 0.24415(11) 0.18485(10) 0.0313(6) Uani 1 1 d . . .
C82 C 0.93770(18) 0.22580(12) 0.12952(10) 0.0355(6) Uani 1 1 d . . .
C83 C 0.9718(2) 0.16636(13) 0.11972(12) 0.0460(7) Uani 1 1 d . . .
H83A H 0.9701 0.1539 0.0821 0.0458(15) Uiso 1 1 calc R . .
C84 C 1.0085(2) 0.12445(12) 0.16310(13) 0.0445(7) Uani 1 1 d . . .
C85 C 1.00783(18) 0.14433(12) 0.21693(12) 0.0409(7) Uani 1 1 d . . .
H85A H 1.0327 0.1168 0.2472 0.0458(15) Uiso 1 1 calc R . .
C86 C 0.97256(17) 0.20274(11) 0.22920(10) 0.0338(6) Uani 1 1 d . . .
C91 C 0.57761(18) 0.20632(11) 0.07939(9) 0.0294(6) Uani 1 1 d . . .
C92 C 0.47283(19) 0.20614(11) 0.05308(9) 0.0339(6) Uani 1 1 d . . .
C93 C 0.4424(2) 0.16682(13) 0.00705(11) 0.0479(8) Uani 1 1 d . . .
H93A H 0.3718 0.1653 -0.0108 0.0458(15) Uiso 1 1 calc R . .
C94 C 0.5114(2) 0.13015(13) -0.01321(11) 0.0560(8) Uani 1 1 d . . .
H94A H 0.4885 0.1038 -0.0446 0.0458(15) Uiso 1 1 calc R . .
C95 C 0.6143(2) 0.13181(13) 0.01229(11) 0.0494(8) Uani 1 1 d . . .
H95A H 0.6621 0.1072 -0.0022 0.0458(15) Uiso 1 1 calc R . .
C96 C 0.6482(2) 0.16916(11) 0.05900(10) 0.0391(7) Uani 1 1 d . . .
H96A H 0.7187 0.1695 0.0770 0.0458(15) Uiso 1 1 calc R . .
C101 C 0.39553(18) 0.24852(12) 0.06956(9) 0.0328(6) Uani 1 1 d . . .
C102 C 0.40031(19) 0.31285(13) 0.05978(10) 0.0355(7) Uani 1 1 d . . .
C103 C 0.3238(2) 0.35188(13) 0.07147(10) 0.0433(7) Uani 1 1 d . . .
H10A H 0.3285 0.3952 0.0652 0.0458(15) Uiso 1 1 calc R . .
C104 C 0.2411(2) 0.32938(16) 0.09198(11) 0.0506(8) Uani 1 1 d . . .
C105 C 0.2362(2) 0.26639(16) 0.10043(10) 0.0490(8) Uani 1 1 d . . .
H10B H 0.1793 0.2503 0.1139 0.0458(15) Uiso 1 1 calc R . .
C106 C 0.3110(2) 0.22507(13) 0.09015(10) 0.0410(7) Uani 1 1 d . . .
C107 C 0.4838(2) 0.34014(12) 0.03300(11) 0.0468(7) Uani 1 1 d . . .
H10C H 0.4698 0.3843 0.0251 0.0953(16) Uiso 1 1 calc R . .
H10D H 0.4851 0.3182 -0.0021 0.0953(16) Uiso 1 1 calc R . .
H10E H 0.5505 0.3356 0.0587 0.0953(16) Uiso 1 1 calc R . .
C108 C 0.1575(2) 0.37178(16) 0.10413(14) 0.0807(11) Uani 1 1 d . . .
H10F H 0.1786 0.4152 0.1019 0.0953(16) Uiso 1 1 calc R . .
H10G H 0.1460 0.3632 0.1419 0.0953(16) Uiso 1 1 calc R . .
H10H H 0.0939 0.3644 0.0765 0.0953(16) Uiso 1 1 calc R . .
C109 C 0.3005(2) 0.15703(14) 0.10159(12) 0.0639(9) Uani 1 1 d . . .
H10I H 0.2481 0.1512 0.1242 0.0953(16) Uiso 1 1 calc R . .
H10J H 0.3664 0.1408 0.1221 0.0953(16) Uiso 1 1 calc R . .
H10K H 0.2800 0.1347 0.0659 0.0953(16) Uiso 1 1 calc R . .
C221 C 0.75217(18) 0.13226(12) 0.22232(11) 0.0458(7) Uani 1 1 d . . .
H22A H 0.7717 0.1252 0.1861 0.0953(16) Uiso 1 1 calc R . .
H22B H 0.8003 0.1104 0.2520 0.0953(16) Uiso 1 1 calc R . .
H22C H 0.7543 0.1769 0.2305 0.0953(16) Uiso 1 1 calc R . .
C241 C 0.4455(2) 0.01015(14) 0.12067(12) 0.0653(9) Uani 1 1 d . . .
H24A H 0.3709 0.0160 0.1138 0.0953(16) Uiso 1 1 calc R . .
H24B H 0.4619 -0.0336 0.1293 0.0953(16) Uiso 1 1 calc R . .
H24C H 0.4708 0.0221 0.0871 0.0953(16) Uiso 1 1 calc R . .
C261 C 0.4362(2) 0.11033(13) 0.30695(11) 0.0486(8) Uani 1 1 d . . .
H26A H 0.3625 0.1030 0.2932 0.0953(16) Uiso 1 1 calc R . .
H26B H 0.4471 0.1534 0.3198 0.0953(16) Uiso 1 1 calc R . .
H26C H 0.4622 0.0821 0.3383 0.0953(16) Uiso 1 1 calc R . .
C421 C 0.3631(2) 0.40623(12) 0.40097(11) 0.0498(8) Uani 1 1 d . . .
H42A H 0.3858 0.4048 0.4419 0.0953(16) Uiso 1 1 calc R . .
H42B H 0.3083 0.4371 0.3909 0.0953(16) Uiso 1 1 calc R . .
H42C H 0.4211 0.4176 0.3839 0.0953(16) Uiso 1 1 calc R . .
C441 C 0.2122(3) 0.20070(15) 0.44110(12) 0.0783(11) Uani 1 1 d . . .
H44A H 0.2661 0.1949 0.4748 0.0953(16) Uiso 1 1 calc R . .
H44B H 0.1935 0.1603 0.4233 0.0953(16) Uiso 1 1 calc R . .
H44C H 0.1517 0.2195 0.4516 0.0953(16) Uiso 1 1 calc R . .
C461 C 0.2703(2) 0.24316(12) 0.24595(10) 0.0432(7) Uani 1 1 d . . .
H46A H 0.2498 0.2782 0.2204 0.0953(16) Uiso 1 1 calc R . .
H46B H 0.2179 0.2106 0.2380 0.0953(16) Uiso 1 1 calc R . .
H46C H 0.3362 0.2266 0.2405 0.0953(16) Uiso 1 1 calc R . .
C521 C 0.8173(2) 0.33207(12) 0.34295(11) 0.0462(7) Uani 1 1 d . . .
H52A H 0.8534 0.3692 0.3340 0.0953(16) Uiso 1 1 calc R . .
H52B H 0.7773 0.3141 0.3082 0.0953(16) Uiso 1 1 calc R . .
H52C H 0.8674 0.3015 0.3618 0.0953(16) Uiso 1 1 calc R . .
C541 C 0.6933(3) 0.49207(14) 0.46553(15) 0.0947(13) Uani 1 1 d . . .
H54A H 0.6937 0.5223 0.4355 0.0953(16) Uiso 1 1 calc R . .
H54B H 0.7560 0.4967 0.4945 0.0953(16) Uiso 1 1 calc R . .
H54C H 0.6332 0.4994 0.4822 0.0953(16) Uiso 1 1 calc R . .
C561 C 0.5544(2) 0.27266(15) 0.45739(12) 0.0636(9) Uani 1 1 d . . .
H56A H 0.5117 0.2929 0.4805 0.0953(16) Uiso 1 1 calc R . .
H56B H 0.5975 0.2410 0.4797 0.0953(16) Uiso 1 1 calc R . .
H56C H 0.5103 0.2530 0.4248 0.0953(16) Uiso 1 1 calc R . .
C721 C 0.73799(19) 0.41511(12) 0.07129(10) 0.0424(7) Uani 1 1 d . . .
H72A H 0.7094 0.4278 0.0325 0.0953(16) Uiso 1 1 calc R . .
H72B H 0.7310 0.3701 0.0748 0.0953(16) Uiso 1 1 calc R . .
H72C H 0.8108 0.4265 0.0811 0.0953(16) Uiso 1 1 calc R . .
C741 C 0.4642(2) 0.56670(13) 0.09869(12) 0.0550(8) Uani 1 1 d . . .
H74A H 0.4326 0.5833 0.1286 0.0953(16) Uiso 1 1 calc R . .
H74B H 0.4119 0.5452 0.0709 0.0953(16) Uiso 1 1 calc R . .
H74C H 0.4935 0.6008 0.0805 0.0953(16) Uiso 1 1 calc R . .
C761 C 0.68095(19) 0.46253(12) 0.26796(10) 0.0404(7) Uani 1 1 d . . .
H76A H 0.6448 0.4939 0.2858 0.0953(16) Uiso 1 1 calc R . .
H76B H 0.7552 0.4668 0.2819 0.0953(16) Uiso 1 1 calc R . .
H76C H 0.6589 0.4210 0.2770 0.0953(16) Uiso 1 1 calc R . .
C821 C 0.9063(2) 0.26940(12) 0.08029(10) 0.0464(7) Uani 1 1 d . . .
H82A H 0.9401 0.2569 0.0499 0.0953(16) Uiso 1 1 calc R . .
H82B H 0.9267 0.3119 0.0920 0.0953(16) Uiso 1 1 calc R . .
H82C H 0.8316 0.2677 0.0670 0.0953(16) Uiso 1 1 calc R . .
C841 C 1.0469(2) 0.06118(13) 0.15115(14) 0.0683(10) Uani 1 1 d . . .
H84A H 1.0059 0.0292 0.1650 0.0953(16) Uiso 1 1 calc R . .
H84B H 1.1191 0.0569 0.1701 0.0953(16) Uiso 1 1 calc R . .
H84C H 1.0409 0.0562 0.1106 0.0953(16) Uiso 1 1 calc R . .
C861 C 0.9721(2) 0.22019(13) 0.28963(10) 0.0475(7) Uani 1 1 d . . .
H86A H 0.9972 0.1851 0.3143 0.0953(16) Uiso 1 1 calc R . .
H86B H 0.9019 0.2305 0.2931 0.0953(16) Uiso 1 1 calc R . .
H86C H 1.0168 0.2562 0.3005 0.0953(16) Uiso 1 1 calc R . .
C201 C 0.035(2) 0.5230(8) 0.0114(7) 0.28(2) Uani 0.50 1 d PGD . .
C202 C 0.0955(11) 0.4807(11) -0.0105(6) 0.29(2) Uani 0.50 1 d PGD . .
H202 H 0.1673 0.4875 -0.0060 0.349 Uiso 0.50 1 calc PR . .
C203 C 0.0508(12) 0.4284(9) -0.0390(5) 0.163(7) Uani 0.50 1 d PG . .
H203 H 0.0919 0.3995 -0.0539 0.195 Uiso 0.50 1 calc PR . .
C204 C -0.0543(13) 0.4184(7) -0.0455(5) 0.216(14) Uani 0.50 1 d PG . .
H204 H -0.0849 0.3827 -0.0650 0.260 Uiso 0.50 1 calc PR . .
C205 C -0.1145(10) 0.4607(10) -0.0236(8) 0.189(10) Uani 0.50 1 d PG . .
H205 H -0.1863 0.4539 -0.0280 0.227 Uiso 0.50 1 calc PR . .
C206 C -0.0697(19) 0.5130(9) 0.0049(10) 0.26(2) Uani 0.50 1 d PGD . .
H206 H -0.1109 0.5419 0.0199 0.313 Uiso 0.50 1 calc PR . .
C207 C 0.083(3) 0.5796(12) 0.0426(11) 0.54(4) Uani 0.50 1 d PD . .
H20A H 0.0286 0.6069 0.0504 0.816 Uiso 0.50 1 calc PR . .
H20B H 0.1238 0.6018 0.0197 0.816 Uiso 0.50 1 calc PR . .
H20C H 0.1274 0.5669 0.0781 0.816 Uiso 0.50 1 calc PR . .
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'
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
N6 Mg N3 150.35(8) . .
N6 Mg N1 138.30(8) . .
N3 Mg N1 61.39(7) . .
N6 Mg N4 61.81(7) . .
N3 Mg N4 135.20(8) . .
N1 Mg N4 120.68(8) . .
N6 Mg N5 31.05(6) . .
N3 Mg N5 158.41(7) . .
N1 Mg N5 135.47(7) . .
N4 Mg N5 30.84(6) . .
N6 Mg N2 161.60(7) . .
N3 Mg N2 30.84(6) . .
N1 Mg N2 30.64(6) . .
N4 Mg N2 133.42(7) . .
N5 Mg N2 161.41(6) . .
N2 N1 C11 117.57(18) . .
N2 N1 Mg 95.37(13) . .
C11 N1 Mg 145.56(15) . .
N1 N2 N3 107.38(17) . .
N1 N2 Mg 53.99(10) . .
N3 N2 Mg 53.61(10) . .
N2 N3 C31 118.90(18) . .
N2 N3 Mg 95.55(13) . .
C31 N3 Mg 145.51(15) . .
N5 N4 C61 117.16(17) . .
N5 N4 Mg 93.45(13) . .
C61 N4 Mg 149.30(14) . .
N4 N5 N6 109.18(17) . .
N4 N5 Mg 55.71(10) . .
N6 N5 Mg 53.66(10) . .
N5 N6 C91 114.55(18) . .
N5 N6 Mg 95.28(12) . .
C91 N6 Mg 149.98(15) . .
C16 C11 C12 120.7(2) . .
C16 C11 N1 123.8(2) . .
C12 C11 N1 115.4(2) . .
C13 C12 C11 119.0(2) . .
C13 C12 C21 118.4(2) . .
C11 C12 C21 122.5(2) . .
C14 C13 C12 120.8(2) . .
C15 C14 C13 119.9(2) . .
C14 C15 C16 121.8(2) . .
C15 C16 C11 117.8(2) . .
C15 C16 C51 116.6(2) . .
C11 C16 C51 125.5(2) . .
C22 C21 C26 119.2(2) . .
C22 C21 C12 120.5(2) . .
C26 C21 C12 120.0(2) . .
C23 C22 C21 119.4(2) . .
C23 C22 C221 120.3(2) . .
C21 C22 C221 120.3(2) . .
C24 C23 C22 122.4(2) . .
C23 C24 C25 117.1(2) . .
C23 C24 C241 121.7(3) . .
C25 C24 C241 121.1(2) . .
C26 C25 C24 122.3(2) . .
C25 C26 C21 119.3(2) . .
C25 C26 C261 120.0(2) . .
C21 C26 C261 120.6(2) . .
C36 C31 C32 119.7(2) . .
C36 C31 N3 112.6(2) . .
C32 C31 N3 127.7(2) . .
C33 C32 C31 116.9(2) . .
C33 C32 C41 115.8(2) . .
C31 C32 C41 127.1(2) . .
C34 C33 C32 123.6(2) . .
C33 C34 C35 118.9(2) . .
C36 C35 C34 119.5(2) . .
C35 C36 C31 121.3(2) . .
C46 C41 C42 119.7(2) . .
C46 C41 C32 120.8(2) . .
C42 C41 C32 118.9(2) . .
C43 C42 C41 119.1(2) . .
C43 C42 C421 118.8(2) . .
C41 C42 C421 122.0(2) . .
C42 C43 C44 122.3(2) . .
C45 C44 C43 117.9(2) . .
C45 C44 C441 121.3(3) . .
C43 C44 C441 120.8(3) . .
C44 C45 C46 121.6(2) . .
C41 C46 C45 119.3(2) . .
C41 C46 C461 122.0(2) . .
C45 C46 C461 118.7(2) . .
C56 C51 C52 119.6(2) . .
C56 C51 C16 119.5(2) . .
C52 C51 C16 120.5(2) . .
C53 C52 C51 118.9(2) . .
C53 C52 C521 120.7(2) . .
C51 C52 C521 120.3(2) . .
C54 C53 C52 122.7(3) . .
C53 C54 C55 117.5(3) . .
C53 C54 C541 121.4(3) . .
C55 C54 C541 121.1(3) . .
C54 C55 C56 122.3(3) . .
C51 C56 C55 119.0(3) . .
C51 C56 C561 120.4(3) . .
C55 C56 C561 120.6(3) . .
C62 C61 C66 120.4(2) . .
C62 C61 N4 115.2(2) . .
C66 C61 N4 124.2(2) . .
C63 C62 C61 119.5(2) . .
C63 C62 C71 116.6(2) . .
C61 C62 C71 123.4(2) . .
C64 C63 C62 120.5(2) . .
C65 C64 C63 119.6(2) . .
C64 C65 C66 122.3(2) . .
C65 C66 C61 117.4(2) . .
C65 C66 C81 115.7(2) . .
C61 C66 C81 126.9(2) . .
C76 C71 C72 119.4(2) . .
C76 C71 C62 121.8(2) . .
C72 C71 C62 118.1(2) . .
C73 C72 C71 119.2(2) . .
C73 C72 C721 119.8(2) . .
C71 C72 C721 121.0(2) . .
C72 C73 C74 122.1(2) . .
C75 C74 C73 117.5(2) . .
C75 C74 C741 121.8(2) . .
C73 C74 C741 120.7(2) . .
C74 C75 C76 122.8(2) . .
C75 C76 C71 118.9(2) . .
C75 C76 C761 119.5(2) . .
C71 C76 C761 121.5(2) . .
C86 C81 C82 119.0(2) . .
C86 C81 C66 120.4(2) . .
C82 C81 C66 119.8(2) . .
C83 C82 C81 119.4(2) . .
C83 C82 C821 118.8(2) . .
C81 C82 C821 121.8(2) . .
C82 C83 C84 122.6(3) . .
C85 C84 C83 116.6(2) . .
C85 C84 C841 122.2(3) . .
C83 C84 C841 121.2(3) . .
C84 C85 C86 123.4(3) . .
C85 C86 C81 119.0(2) . .
C85 C86 C861 119.9(2) . .
C81 C86 C861 121.1(2) . .
C96 C91 C92 120.7(2) . .
C96 C91 N6 121.6(2) . .
C92 C91 N6 117.7(2) . .
C93 C92 C91 117.6(2) . .
C93 C92 C101 119.0(2) . .
C91 C92 C101 123.3(2) . .
C94 C93 C92 122.0(3) . .
C93 C94 C95 119.7(3) . .
C94 C95 C96 120.5(3) . .
C95 C96 C91 119.5(3) . .
C102 C101 C106 118.5(2) . .
C102 C101 C92 119.9(2) . .
C106 C101 C92 121.3(2) . .
C103 C102 C101 119.9(3) . .
C103 C102 C107 119.0(2) . .
C101 C102 C107 121.0(2) . .
C104 C103 C102 122.0(3) . .
C105 C104 C103 117.7(3) . .
C105 C104 C108 120.4(3) . .
C103 C104 C108 121.9(3) . .
C104 C105 C106 123.0(3) . .
C105 C106 C101 119.0(3) . .
C105 C106 C109 119.4(3) . .
C101 C106 C109 121.6(3) . .
C202 C201 C206 120.0 . .
C202 C201 C207 120.5(8) . .
C206 C201 C207 119.5(8) . .
C201 C202 C203 120.0 . .
C204 C203 C202 120.0 . .
C203 C204 C205 120.0 . .
C206 C205 C204 120.0 . .
C205 C206 C201 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg N6 2.0673(19) .
Mg N3 2.0770(19) .
Mg N1 2.0863(19) .
Mg N4 2.1151(19) .
Mg N5 2.555(2) .
Mg N2 2.568(2) .
N1 N2 1.315(2) .
N1 C11 1.425(3) .
N2 N3 1.323(2) .
N3 C31 1.419(3) .
N4 N5 1.312(2) .
N4 C61 1.437(3) .
N5 N6 1.324(2) .
N6 C91 1.416(3) .
C11 C16 1.405(3) .
C11 C12 1.410(3) .
C12 C13 1.389(3) .
C12 C21 1.500(3) .
C13 C14 1.380(3) .
C14 C15 1.376(3) .
C15 C16 1.399(3) .
C16 C51 1.501(3) .
C21 C22 1.406(3) .
C21 C26 1.406(3) .
C22 C23 1.391(3) .
C22 C221 1.514(3) .
C23 C24 1.390(3) .
C24 C25 1.396(3) .
C24 C241 1.511(3) .
C25 C26 1.392(3) .
C26 C261 1.514(3) .
C31 C36 1.406(3) .
C31 C32 1.411(3) .
C32 C33 1.392(3) .
C32 C41 1.497(3) .
C33 C34 1.383(3) .
C34 C35 1.387(3) .
C35 C36 1.382(3) .
C41 C46 1.399(3) .
C41 C42 1.408(3) .
C42 C43 1.387(3) .
C42 C421 1.520(3) .
C43 C44 1.392(3) .
C44 C45 1.389(3) .
C44 C441 1.526(3) .
C45 C46 1.403(3) .
C46 C461 1.519(3) .
C51 C56 1.397(3) .
C51 C52 1.407(3) .
C52 C53 1.393(3) .
C52 C521 1.518(3) .
C53 C54 1.374(4) .
C54 C55 1.387(4) .
C54 C541 1.523(4) .
C55 C56 1.398(4) .
C56 C561 1.513(4) .
C61 C62 1.410(3) .
C61 C66 1.412(3) .
C62 C63 1.389(3) .
C62 C71 1.509(3) .
C63 C64 1.386(3) .
C64 C65 1.379(3) .
C65 C66 1.399(3) .
C66 C81 1.504(3) .
C71 C76 1.400(3) .
C71 C72 1.414(3) .
C72 C73 1.390(3) .
C72 C721 1.518(3) .
C73 C74 1.392(3) .
C74 C75 1.381(3) .
C74 C741 1.513(3) .
C75 C76 1.394(3) .
C76 C761 1.519(3) .
C81 C86 1.407(3) .
C81 C82 1.407(3) .
C82 C83 1.395(3) .
C82 C821 1.512(3) .
C83 C84 1.398(4) .
C84 C85 1.380(4) .
C84 C841 1.504(3) .
C85 C86 1.396(3) .
C86 C861 1.519(3) .
C91 C96 1.400(3) .
C91 C92 1.409(3) .
C92 C93 1.396(3) .
C92 C101 1.490(3) .
C93 C94 1.377(4) .
C94 C95 1.381(4) .
C95 C96 1.390(3) .
C101 C102 1.409(3) .
C101 C106 1.415(3) .
C102 C103 1.393(3) .
C102 C107 1.517(3) .
C103 C104 1.386(4) .
C104 C105 1.375(4) .
C104 C108 1.514(4) .
C105 C106 1.395(4) .
C106 C109 1.503(4) .
C201 C202 1.3900 .
C201 C206 1.3900 .
C201 C207 1.505(10) .
C202 C203 1.3900 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C205 C206 1.3900 .
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
N6 Mg N1 N2 -154.70(13) . . . .
N3 Mg N1 N2 -3.54(11) . . . .
N4 Mg N1 N2 124.50(12) . . . .
N5 Mg N1 N2 159.36(11) . . . .
N6 Mg N1 C11 41.8(3) . . . .
N3 Mg N1 C11 -167.1(3) . . . .
N4 Mg N1 C11 -39.0(3) . . . .
N5 Mg N1 C11 -4.1(3) . . . .
N2 Mg N1 C11 -163.5(3) . . . .
C11 N1 N2 N3 174.69(17) . . . .
Mg N1 N2 N3 5.12(16) . . . .
C11 N1 N2 Mg 169.6(2) . . . .
N6 Mg N2 N1 64.3(3) . . . .
N3 Mg N2 N1 173.92(19) . . . .
N4 Mg N2 N1 -77.36(15) . . . .
N5 Mg N2 N1 -50.8(3) . . . .
N6 Mg N2 N3 -109.6(2) . . . .
N1 Mg N2 N3 -173.92(19) . . . .
N4 Mg N2 N3 108.72(14) . . . .
N5 Mg N2 N3 135.2(2) . . . .
N1 N2 N3 C31 176.71(17) . . . .
Mg N2 N3 C31 -178.1(2) . . . .
N1 N2 N3 Mg -5.15(16) . . . .
N6 Mg N3 N2 143.07(16) . . . .
N1 Mg N3 N2 3.52(11) . . . .
N4 Mg N3 N2 -102.47(14) . . . .
N5 Mg N3 N2 -142.41(18) . . . .
N6 Mg N3 C31 -39.8(3) . . . .
N1 Mg N3 C31 -179.4(3) . . . .
N4 Mg N3 C31 74.6(3) . . . .
N5 Mg N3 C31 34.7(4) . . . .
N2 Mg N3 C31 177.1(3) . . . .
N6 Mg N4 N5 -3.28(11) . . . .
N3 Mg N4 N5 -152.55(12) . . . .
N1 Mg N4 N5 128.56(12) . . . .
N2 Mg N4 N5 163.89(11) . . . .
N6 Mg N4 C61 -179.2(3) . . . .
N3 Mg N4 C61 31.5(3) . . . .
N1 Mg N4 C61 -47.4(3) . . . .
N5 Mg N4 C61 -175.9(4) . . . .
N2 Mg N4 C61 -12.0(3) . . . .
C61 N4 N5 N6 -177.56(17) . . . .
Mg N4 N5 N6 4.78(17) . . . .
C61 N4 N5 Mg 177.7(2) . . . .
N6 Mg N5 N4 174.40(19) . . . .
N3 Mg N5 N4 61.9(2) . . . .
N1 Mg N5 N4 -73.54(15) . . . .
N2 Mg N5 N4 -39.2(3) . . . .
N3 Mg N5 N6 -112.5(2) . . . .
N1 Mg N5 N6 112.06(15) . . . .
N4 Mg N5 N6 -174.40(19) . . . .
N2 Mg N5 N6 146.4(2) . . . .
N4 N5 N6 C91 178.55(17) . . . .
Mg N5 N6 C91 -176.6(2) . . . .
N4 N5 N6 Mg -4.90(17) . . . .
N3 Mg N6 N5 136.57(16) . . . .
N1 Mg N6 N5 -102.33(15) . . . .
N4 Mg N6 N5 3.25(11) . . . .
N2 Mg N6 N5 -146.0(2) . . . .
N3 Mg N6 C91 -49.7(4) . . . .
N1 Mg N6 C91 71.4(3) . . . .
N4 Mg N6 C91 177.0(3) . . . .
N5 Mg N6 C91 173.7(4) . . . .
N2 Mg N6 C91 27.7(5) . . . .
N2 N1 C11 C16 -46.7(3) . . . .
Mg N1 C11 C16 114.7(3) . . . .
N2 N1 C11 C12 138.7(2) . . . .
Mg N1 C11 C12 -59.8(3) . . . .
C16 C11 C12 C13 -1.7(4) . . . .
N1 C11 C12 C13 173.0(2) . . . .
C16 C11 C12 C21 175.2(2) . . . .
N1 C11 C12 C21 -10.1(3) . . . .
C11 C12 C13 C14 0.9(4) . . . .
C21 C12 C13 C14 -176.1(3) . . . .
C12 C13 C14 C15 0.6(5) . . . .
C13 C14 C15 C16 -1.4(5) . . . .
C14 C15 C16 C11 0.6(4) . . . .
C14 C15 C16 C51 -178.3(3) . . . .
C12 C11 C16 C15 0.9(4) . . . .
N1 C11 C16 C15 -173.3(2) . . . .
C12 C11 C16 C51 179.7(2) . . . .
N1 C11 C16 C51 5.5(4) . . . .
C13 C12 C21 C22 -81.6(3) . . . .
C11 C12 C21 C22 101.6(3) . . . .
C13 C12 C21 C26 92.6(3) . . . .
C11 C12 C21 C26 -84.3(3) . . . .
C26 C21 C22 C23 -2.1(3) . . . .
C12 C21 C22 C23 172.1(2) . . . .
C26 C21 C22 C221 178.0(2) . . . .
C12 C21 C22 C221 -7.8(3) . . . .
C21 C22 C23 C24 -0.3(4) . . . .
C221 C22 C23 C24 179.6(2) . . . .
C22 C23 C24 C25 3.0(4) . . . .
C22 C23 C24 C241 -176.9(2) . . . .
C23 C24 C25 C26 -3.5(4) . . . .
C241 C24 C25 C26 176.5(2) . . . .
C24 C25 C26 C21 1.2(4) . . . .
C24 C25 C26 C261 -176.8(2) . . . .
C22 C21 C26 C25 1.6(3) . . . .
C12 C21 C26 C25 -172.6(2) . . . .
C22 C21 C26 C261 179.7(2) . . . .
C12 C21 C26 C261 5.5(3) . . . .
N2 N3 C31 C36 156.84(19) . . . .
Mg N3 C31 C36 -19.9(4) . . . .
N2 N3 C31 C32 -25.8(3) . . . .
Mg N3 C31 C32 157.5(2) . . . .
C36 C31 C32 C33 -1.4(3) . . . .
N3 C31 C32 C33 -178.6(2) . . . .
C36 C31 C32 C41 172.4(2) . . . .
N3 C31 C32 C41 -4.8(4) . . . .
C31 C32 C33 C34 0.4(4) . . . .
C41 C32 C33 C34 -174.1(2) . . . .
C32 C33 C34 C35 1.0(4) . . . .
C33 C34 C35 C36 -1.3(4) . . . .
C34 C35 C36 C31 0.3(4) . . . .
C32 C31 C36 C35 1.1(3) . . . .
N3 C31 C36 C35 178.7(2) . . . .
C33 C32 C41 C46 109.1(3) . . . .
C31 C32 C41 C46 -64.8(3) . . . .
C33 C32 C41 C42 -62.3(3) . . . .
C31 C32 C41 C42 123.8(3) . . . .
C46 C41 C42 C43 -2.1(3) . . . .
C32 C41 C42 C43 169.5(2) . . . .
C46 C41 C42 C421 178.9(2) . . . .
C32 C41 C42 C421 -9.6(3) . . . .
C41 C42 C43 C44 1.1(4) . . . .
C421 C42 C43 C44 -179.8(2) . . . .
C42 C43 C44 C45 1.1(4) . . . .
C42 C43 C44 C441 -178.1(3) . . . .
C43 C44 C45 C46 -2.5(4) . . . .
C441 C44 C45 C46 176.7(3) . . . .
C42 C41 C46 C45 0.8(3) . . . .
C32 C41 C46 C45 -170.6(2) . . . .
C42 C41 C46 C461 178.2(2) . . . .
C32 C41 C46 C461 6.8(3) . . . .
C44 C45 C46 C41 1.5(4) . . . .
C44 C45 C46 C461 -175.9(2) . . . .
C15 C16 C51 C56 -74.4(3) . . . .
C11 C16 C51 C56 106.7(3) . . . .
C15 C16 C51 C52 97.9(3) . . . .
C11 C16 C51 C52 -80.9(3) . . . .
C56 C51 C52 C53 -1.2(3) . . . .
C16 C51 C52 C53 -173.6(2) . . . .
C56 C51 C52 C521 175.1(2) . . . .
C16 C51 C52 C521 2.7(3) . . . .
C51 C52 C53 C54 1.5(4) . . . .
C521 C52 C53 C54 -174.7(2) . . . .
C52 C53 C54 C55 -1.0(4) . . . .
C52 C53 C54 C541 178.0(3) . . . .
C53 C54 C55 C56 0.0(4) . . . .
C541 C54 C55 C56 -178.9(3) . . . .
C52 C51 C56 C55 0.3(3) . . . .
C16 C51 C56 C55 172.8(2) . . . .
C52 C51 C56 C561 -178.9(2) . . . .
C16 C51 C56 C561 -6.5(3) . . . .
C54 C55 C56 C51 0.3(4) . . . .
C54 C55 C56 C561 179.5(3) . . . .
N5 N4 C61 C62 124.3(2) . . . .
Mg N4 C61 C62 -60.3(4) . . . .
N5 N4 C61 C66 -60.7(3) . . . .
Mg N4 C61 C66 114.8(3) . . . .
C66 C61 C62 C63 -6.9(3) . . . .
N4 C61 C62 C63 168.3(2) . . . .
C66 C61 C62 C71 164.2(2) . . . .
N4 C61 C62 C71 -20.6(3) . . . .
C61 C62 C63 C64 1.8(4) . . . .
C71 C62 C63 C64 -169.9(2) . . . .
C62 C63 C64 C65 3.5(4) . . . .
C63 C64 C65 C66 -3.8(4) . . . .
C64 C65 C66 C61 -1.2(4) . . . .
C64 C65 C66 C81 175.9(2) . . . .
C62 C61 C66 C65 6.5(3) . . . .
N4 C61 C66 C65 -168.2(2) . . . .
C62 C61 C66 C81 -170.2(2) . . . .
N4 C61 C66 C81 15.0(4) . . . .
C63 C62 C71 C76 -72.0(3) . . . .
C61 C62 C71 C76 116.7(3) . . . .
C63 C62 C71 C72 98.3(3) . . . .
C61 C62 C71 C72 -73.1(3) . . . .
C76 C71 C72 C73 0.1(3) . . . .
C62 C71 C72 C73 -170.5(2) . . . .
C76 C71 C72 C721 178.1(2) . . . .
C62 C71 C72 C721 7.5(3) . . . .
C71 C72 C73 C74 1.6(4) . . . .
C721 C72 C73 C74 -176.5(2) . . . .
C72 C73 C74 C75 -1.8(4) . . . .
C72 C73 C74 C741 177.5(2) . . . .
C73 C74 C75 C76 0.3(4) . . . .
C741 C74 C75 C76 -178.9(2) . . . .
C74 C75 C76 C71 1.2(4) . . . .
C74 C75 C76 C761 -177.8(2) . . . .
C72 C71 C76 C75 -1.4(3) . . . .
C62 C71 C76 C75 168.8(2) . . . .
C72 C71 C76 C761 177.6(2) . . . .
C62 C71 C76 C761 -12.3(3) . . . .
C65 C66 C81 C86 71.3(3) . . . .
C61 C66 C81 C86 -111.9(3) . . . .
C65 C66 C81 C82 -98.3(3) . . . .
C61 C66 C81 C82 78.5(3) . . . .
C86 C81 C82 C83 2.3(4) . . . .
C66 C81 C82 C83 172.0(2) . . . .
C86 C81 C82 C821 -175.9(2) . . . .
C66 C81 C82 C821 -6.2(3) . . . .
C81 C82 C83 C84 -2.4(4) . . . .
C821 C82 C83 C84 175.8(2) . . . .
C82 C83 C84 C85 1.1(4) . . . .
C82 C83 C84 C841 -178.6(2) . . . .
C83 C84 C85 C86 0.3(4) . . . .
C841 C84 C85 C86 -180.0(2) . . . .
C84 C85 C86 C81 -0.4(4) . . . .
C84 C85 C86 C861 178.4(2) . . . .
C82 C81 C86 C85 -0.9(3) . . . .
C66 C81 C86 C85 -170.6(2) . . . .
C82 C81 C86 C861 -179.7(2) . . . .
C66 C81 C86 C861 10.6(3) . . . .
N5 N6 C91 C96 35.5(3) . . . .
Mg N6 C91 C96 -137.6(3) . . . .
N5 N6 C91 C92 -145.0(2) . . . .
Mg N6 C91 C92 41.9(4) . . . .
C96 C91 C92 C93 1.3(4) . . . .
N6 C91 C92 C93 -178.2(2) . . . .
C96 C91 C92 C101 -174.5(2) . . . .
N6 C91 C92 C101 6.0(3) . . . .
C91 C92 C93 C94 -1.3(4) . . . .
C101 C92 C93 C94 174.7(3) . . . .
C92 C93 C94 C95 0.0(4) . . . .
C93 C94 C95 C96 1.4(4) . . . .
C94 C95 C96 C91 -1.4(4) . . . .
C92 C91 C96 C95 0.1(4) . . . .
N6 C91 C96 C95 179.5(2) . . . .
C93 C92 C101 C102 -108.0(3) . . . .
C91 C92 C101 C102 67.7(3) . . . .
C93 C92 C101 C106 65.9(3) . . . .
C91 C92 C101 C106 -118.3(3) . . . .
C106 C101 C102 C103 1.3(3) . . . .
C92 C101 C102 C103 175.4(2) . . . .
C106 C101 C102 C107 -174.6(2) . . . .
C92 C101 C102 C107 -0.5(3) . . . .
C101 C102 C103 C104 -0.9(4) . . . .
C107 C102 C103 C104 175.1(2) . . . .
C102 C103 C104 C105 -0.3(4) . . . .
C102 C103 C104 C108 -179.4(2) . . . .
C103 C104 C105 C106 1.0(4) . . . .
C108 C104 C105 C106 -179.8(2) . . . .
C104 C105 C106 C101 -0.6(4) . . . .
C104 C105 C106 C109 178.9(2) . . . .
C102 C101 C106 C105 -0.6(3) . . . .
C92 C101 C106 C105 -174.6(2) . . . .
C102 C101 C106 C109 180.0(2) . . . .
C92 C101 C106 C109 6.0(4) . . . .
C206 C201 C202 C203 0.0 . . . .
C207 C201 C202 C203 179.7(5) . . . .
C201 C202 C203 C204 0.0 . . . .
C202 C203 C204 C205 0.0 . . . .
C203 C204 C205 C206 0.0 . . . .
C204 C205 C206 C201 0.0 . . . .
C202 C201 C206 C205 0.0 . . . .
C207 C201 C206 C205 -179.7(5) . . . .
